StartDate: 2019-02-17 19:11:36+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 .gitignore Dockerfile README_FOR_DEVELOPERS.md README_FOR_USERS.md sent 12,239 bytes received 94 bytes 24,666.00 bytes/sec total size is 242,979 speedup is 19.70 MPI is detected and it appears to be MPICH nvcc not found, disabling CUDA by default You have chosen to install GCC, therefore MPI libraries will have to be installed too Compiling with 32 processes. ==================== Installing binutils ==================== binutils-2.31.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Lcov ==================== lcov-94eac0ee870e58630d8052dca1181b0cf802525f is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Valgrind ==================== valgrind-3.14.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing CMake ==================== cmake-3.13.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing GCC ==================== gcc-8.2.0 is already installed, skipping it. 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 ==================== Installing MPICH ==================== mpich-3.2.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LAPACK ==================== lapack-3.8.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.8 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBINT ==================== libint-1.1.6 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing libsmm ==================== libsmm is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.10.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.0.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2017.05.003 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ParMETIS ==================== parmetis-4.0.3 is already installed, skipping it. Step took 1.00 seconds. ==================== Installing METIS ==================== METIS is installed together with ParMETIS Step took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-5.1.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-0.10.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-cc83ceea5776c40fcb5ab224a25ab04d62175449 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.10.4 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-6.0.0 is already installed, skipping it. 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 Wrote /opt/cp2k-toolchain/install/arch/local.popt Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.sopt Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.popt Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== 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 popt pdbg psmp" 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 19:11:46 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46 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 = /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.2.0/bin/g++ CPP = AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__SPGLIB -D__JSON # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.1/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.1/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' LIBS = -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3 -lfftw3_omp -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran --version GNU Fortran (GCC) 8.2.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gcc --version gcc (GCC) 8.2.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils) 2.31.1 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_19-11-46/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 (0x00007ffc80930000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007f6926610000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.1/lib/libsymspg.so.1 (0x00007f69265c3000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f6926216000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f6925ff7000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.5/lib/libopenblas_omp.so.0 (0x00007f692531e000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libstdc++.so.6 (0x00007f6924f96000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libgfortran.so.5 (0x00007f6924b26000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6924788000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libgomp.so.1 (0x00007f6924559000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libgcc_s.so.1 (0x00007f6924341000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libquadmath.so.0 (0x00007f6924101000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f6923d10000) /lib64/ld-linux-x86-64.so.2 (0x00007f692641a000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f6923af3000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm libderiv_max_am1=5 libint_max_am=6 spglib json Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : elpa Skipping SIRIUS/regtest-1 : missing required feature : scalapack Skipping 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-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_19-11-46/test/UNIT/libcp2k_unittest (1 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-hirshfeld (2 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-strong (3 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-5 (4 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-grad (6 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Pimd (5 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-2 (7 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-2 (8 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-tddfpt-2 (9 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-stress (11 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-p-efield (10 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-rpa (12 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/UNIT/libcp2k_unittest (1 of 218) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kg (13 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-3 (17 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-8 (15 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-3 (16 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.06 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.31 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.33 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.32 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.32 sec) HeH-cdft-3.inp 1.197176202084 OK ( 0.39 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-hirshfeld (2 of 218) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-4 (14 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-5 (18 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.57 sec) He2H-cdft-state-1a.inp 1.594524947130 OK ( 1.26 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 2.97 sec) He2H-cdft-state-2a.inp 1.994632273714 OK ( 2.85 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 1.35 sec) He2H-mixed-cdft-1.inp -6.84813719572328 OK ( 1.01 sec) He2H-mixed-cdft-2.inp -7.90368523814463 OK ( 1.08 sec) He2H-mixed-cdft-3.inp -5.78009324695450 OK ( 0.81 sec) He2H-mixed-cdft-4.inp -6.73674733924954 OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-5 (4 of 218) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx (19 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 11.07 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 14.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-3 (17 of 218) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-2 (20 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 7.80 sec) bn.inp -50.599959228858154 OK ( 8.76 sec) BNH2-sheet.inp -13.641848381243719 OK ( 8.51 sec) FH-chain.strong.inp -98.638850796080746 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-strong (3 of 218) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-7-1 (21 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.10 sec) H2O-sl.inp -16.68704759380183 OK ( 1.66 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.19 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 1.62 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.27 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-2 (20 of 218) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mom-2 (22 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 2.63 sec) si8_kerker.inp -31.15224294850922 OK ( 2.62 sec) si8_pulay.inp -31.16058546016059 OK ( 2.81 sec) si8_broy.inp -31.14863007616837 OK ( 2.70 sec) si8_pulay_md.inp -31.16148751725105 OK ( 10.87 sec) si8_pulay_skip.inp -31.16145405088857 OK ( 4.54 sec) si8_pulay_reduce.inp -31.16058546016074 OK ( 2.57 sec) si8_pulay_restore.inp -31.16058546016131 OK ( 2.47 sec) si8_pulay_inverse.inp -31.16058546016163 OK ( 2.73 sec) si8_pulay_inv_dbcsr.inp -31.16058546015906 OK ( 2.79 sec) si8_pulay_off.inp -33.01431207828545 OK ( 2.82 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 2.57 sec) si8_pulay_mocubes.inp -31.16058546016085 OK ( 2.80 sec) si7c_kerker_test4.inp -32.89092890918084 OK ( 3.06 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.13 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 4.14 sec) si7c_broy_gapw.inp -32.76991775855259 OK ( 4.37 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205777 OK ( 5.78 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 1.09 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-5 (18 of 218) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw (23 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.35 sec) hcn_ts_r.inp 0.0841824085 OK ( 3.42 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 2.96 sec) hcn_ts_fix_e.inp -0.0641025166 OK ( 6.61 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.81 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.43 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.76 sec) hcn_md.inp -16.50121471893112 OK ( 4.19 sec) hcn_meta_coord.inp -16.65113632018289 OK ( 4.61 sec) hcn_meta_chaincoord.inp -16.64019903523839 OK ( 4.54 sec) hcn_meta_chaincoord_kind.inp -16.64019903523844 OK ( 4.71 sec) H2O_meta_pop.inp -17.15519745039285 OK ( 4.54 sec) H2O_meta_langevin.inp -17.16840570921104 OK ( 4.82 sec) Au13ico_mtd.inp -433.32355790139673 OK ( 8.16 sec) Au12_rmsd_AB_mtd.inp -397.79481882168130 OK ( 6.02 sec) Au12_rmsd_A_mtd.inp -397.77606915974366 OK ( 6.35 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-3 (16 of 218) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rel (24 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.41 sec) si8_broy_stm.inp -30.92831595105478 OK ( 2.77 sec) si8_broy_wc.inp 1902.3473524980 OK ( 2.06 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 2.36 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 2.45 sec) si8_broy_dav_t300.inp -30.97124289399751 OK ( 2.57 sec) si8_broy_dav_t300_r.inp -31.06536104799970 OK ( 3.73 sec) si8_broy_dav_t5000_r.inp -31.15851464228337 OK ( 2.75 sec) si8_broy_dav_t300_lsd.inp -30.97300207092918 OK ( 4.78 sec) si8_broy_std_md.inp -31.06548770704129 OK ( 6.47 sec) si8_broy_dav_md.inp -31.07283550679426 OK ( 7.02 sec) si8_broy_davsparse_md.inp -31.06607603272748 OK ( 6.86 sec) si8_broy_ch.inp -30.95911274380950 OK ( 4.77 sec) mao_1.inp -34.30168601782025 OK ( 10.66 sec) mao_2.inp -34.30168601782017 OK ( 10.03 sec) mao_3.inp -34.30168601782031 OK ( 10.67 sec) mao_4.inp -16.76483187199741 OK ( 11.28 sec) mao_5.inp -17.15424637319675 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-8 (15 of 218) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-qps (25 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.83 sec) H2O-6.inp -17.14603641576940 OK ( 0.36 sec) H2-geo-1.inp -0.58531808517954 OK ( 0.52 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.62 sec) H2-geo-3.inp -1.12364549811056 OK ( 1.35 sec) H2-geo-4.inp -1.09108573590442 OK ( 3.82 sec) H2-geo-5.inp -1.15154865141618 OK ( 11.72 sec) Cu.inp -64.51883502592329 OK ( 0.82 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.56 sec) H2O-debug-2.inp -16.00183627256371 OK ( 0.69 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.44 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.47 sec) C2H4-meta.inp -14.34735860769276 OK ( 0.60 sec) test-pdb.inp -115.77996962493076 OK ( 2.27 sec) H2O+SC.inp - OK ( 1.56 sec) spin_restraint.inp -4.63868802467799 OK ( 1.98 sec) H2O-meta_g.inp -17.16168353864566 OK ( 3.19 sec) H2O-meta_hydro.inp -77.65379785725420 OK ( 2.82 sec) H2O-7.inp -17.14737299477586 OK ( 1.35 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.22 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.21 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 0.88 sec) NO2-EFG-1.inp 0.2895206349786648E+00 OK ( 0.83 sec) H2O-8.inp -16.99998002341023 OK ( 0.86 sec) H2O-9.inp -17.16151288983609 OK ( 5.18 sec) H.inp -0.40345508311902 OK ( 0.74 sec) basis_none_1.inp -17.10569678703735 OK ( 9.70 sec) basis_none_2.inp -17.11076726662860 OK ( 6.61 sec) cell-1.inp -21.0495583581 OK ( 0.72 sec) cell-2.inp -21.0496558677 OK ( 0.64 sec) He3_multi_ddapc.inp -7.33496693637210 OK ( 1.20 sec) N.inp -9.66927782045851 OK ( 0.54 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.55 sec) h2o-otdiag.inp -17.09951347001580 OK ( 1.67 sec) h2o-diag.inp -16.10105776220370 OK ( 0.35 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.75 sec) h2o-otdiag-lsd.inp -12.43939517292143 OK ( 1.72 sec) H2O-extpot.inp -17.140002715561550 OK ( 3.04 sec) H-extpot.inp 0.367583149161544 OK ( 1.54 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 4.62 sec) H2O-read_cube.inp -17.165069594465518 OK ( 2.54 sec) 2H2O_meta_welltemp.inp -34.16302155141467 OK ( 2.24 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.21 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-4 (14 of 218) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-1 (26 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.13 sec) H2O_pao_exp.inp -17.202700832965455 OK ( 5.65 sec) H2O_pao_fock.inp -17.202700809205879 OK ( 13.00 sec) H2O_pao_rotinv.inp -17.202692126949501 OK ( 28.98 sec) H2O_pao_eq_prim.inp -17.202700829851945 OK ( 0.62 sec) H2O_pao_gth.inp -17.202684748187398 OK ( 12.55 sec) H2O_pao_exp_cluster.inp -17.202700830164328 OK ( 0.78 sec) H2O_pao_exp_cluster_sp.inp -17.202700063559995 OK ( 0.68 sec) H2O_pao_exp_sp.inp -17.202701003462096 OK ( 0.67 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 13.62 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 2.77 sec) H2O_pao_fock_hybrid.inp -17.202700806798667 OK ( 3.86 sec) H2O_pao_rotinv_hybrid.inp -17.202694071929450 OK ( 10.94 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 1.68 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.34 sec) H2O_pao_rotinv_restart.inp -17.202811347246694 OK ( 1.22 sec) H2O_pao_check_grad.inp - OK ( 6.58 sec) H2O_pao_mixing.inp -17.204697953022400 OK ( 10.76 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-2 (8 of 218) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-1 (27 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861154 OK ( 1.36 sec) H2O-field-gopt-lsd.inp -16.84348812830010 OK ( 3.68 sec) H2O-field.inp -15.90320150373286 OK ( 0.51 sec) H2O-field-lsd.inp -15.92914916395187 OK ( 0.99 sec) HF-field.inp -24.70767796237124 OK ( 4.29 sec) HF-field-gopt.inp -24.70292863028889 OK ( 12.01 sec) HF-field-debug.inp - OK ( 22.24 sec) HF-dfilter-debug.inp - OK ( 12.74 sec) HF-dfield-gopt.inp -24.70417205608721 OK ( 8.61 sec) HF-dfield.inp -24.70404339826420 OK ( 4.66 sec) HF-dfield-debug.inp - OK ( 20.20 sec) HF-loc-field.inp -24.70412191165746 OK ( 4.71 sec) HF-loc-field-gopt.inp -24.72100063320897 OK ( 13.41 sec) HF-loc-field-debug.inp - OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-p-efield (10 of 218) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-3 (28 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 11.51 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 14.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-1 (26 of 218) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-slab (29 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 1.61 sec) H2O-hfx-2.inp -75.88215405089184 OK ( 1.63 sec) H2O-hfx-3.inp -75.90339016479481 OK ( 1.40 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 4.33 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 4.54 sec) H2O_pw.inp -3.7204188635 OK ( 3.80 sec) 4H2O-disk.inp -301.75610704461315 OK ( 5.12 sec) 4H2O-mix-disk-ram.inp -301.75610704460291 OK ( 4.96 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462048 OK ( 11.98 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.63 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.42 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 8.72 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 1.88 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.01 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 4.59 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 4.39 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 7.73 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx (19 of 218) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-pseudo (30 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kg H2_MD.inp -3.154884328901895 OK ( 11.89 sec) H2_MD-2.inp -3.154887835442552 OK ( 9.43 sec) H2_MD-3.inp -2.128219667685902 OK ( 6.39 sec) H2-libxc.inp -3.045352311648389 OK ( 0.52 sec) H2-libxc-ot.inp -3.045352311439549 OK ( 2.11 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.15 sec) geo-phase-1.inp -2.229629129868726 OK ( 14.82 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.79 sec) H2_KG-2.inp -3.226998203588046 OK ( 2.93 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 0.87 sec) H2_H2O-xcLLP.inp -18.143534964747062 OK ( 0.88 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 0.98 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 0.87 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 0.87 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 0.98 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 1.55 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.26 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.63 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.36 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 10.35 sec) 2H2O_ecmao2.inp -34.5024586828 OK ( 45.00 sec) H2-none.inp -3.359680381953763 OK ( 1.42 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 0.83 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.26 sec) H2_H2O-kglri.inp -18.315742944619068 OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kg (13 of 218) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/DFTB/regtest-scc (31 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-stress H2O_stress_an.inp -7.88253348E-01 OK ( 33.89 sec) H2O_stress_numdiag_mme.inp -3.41719497E+00 OK ( 25.64 sec) H2_stress_num.inp -5.60041147E-01 OK ( 22.77 sec) H2_stress_num_mme.inp -5.49506490E-01 OK ( 22.07 sec) CH3_stress_an.inp 2.52865307E+00 OK ( 38.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-stress (11 of 218) done in 145.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 23.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-3 (28 of 218) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 16.75 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 18.07 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 21.80 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 29.45 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 24.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mom-2 (22 of 218) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-3 (32 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot (33 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-1 (34 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.04 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.01 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.11 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.16 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.14 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.25 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.08 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.25 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.09 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.28 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.28 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.86 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.11 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.98 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.91 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.85 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.13 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.32 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.30 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.25 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.53 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.68 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.72 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.17 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.18 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.06 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.16 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.15 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.19 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.39 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.29 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.32 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.50 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.52 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.50 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.93 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.07 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.12 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.43 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.84 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.43 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.34 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.46 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.03 sec) UO2-4x4x4-core-shell-debug.inp 0.0000139472 OK ( 2.02 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.05 sec) UO2-4x4x4-autofit.inp -948.240950200170118 OK ( 1.07 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.28 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.15 sec) UO2-2x2x2-coord-1.inp -77.461096471996498 OK ( 0.16 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.15 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-7-1 (21 of 218) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-1 (35 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 23.54 sec) ch2o_pbe_rks_t_tddfpt.inp 3.17512 OK ( 24.09 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 27.67 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.15874 OK ( 22.91 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 23.12 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 19.66 sec) no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-tddfpt-2 (9 of 218) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-3 (36 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 28.64 sec) Ar_2.inp -1055.79170847236128 OK ( 2.47 sec) Ar_3.inp -1055.30526447111083 OK ( 2.42 sec) Al_1_4.inp -8.27931596226326 OK ( 16.68 sec) H_sym.inp - OK ( 0.52 sec) cc1.inp -45.64761389790401 OK ( 21.33 sec) cc2.inp -46.03625569798452 OK ( 22.70 sec) C_bs.inp -11.26359819449280 OK ( 1.59 sec) C_band1.inp -45.08915810859657 OK ( 7.01 sec) C_band2.inp -45.08915810859659 OK ( 7.33 sec) C_band3.inp -45.08903830930090 OK ( 9.37 sec) ccn1.inp 12.8455 OK ( 7.08 sec) ccn2.inp 12.8456 OK ( 9.99 sec) ccn3.inp 3.7586 OK ( 3.40 sec) ccn4.inp 3.7586 OK ( 4.97 sec) cc2_lri.inp -55.63725191230088 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-2 (7 of 218) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-3 (37 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rel h2o-1.inp -75.93975427735884 OK ( 5.12 sec) h2o-2.inp -75.93978939362721 OK ( 5.02 sec) h2o-3.inp -75.94409355585233 OK ( 15.52 sec) h2o-4.inp -75.95928403914030 OK ( 17.11 sec) h2o-5.inp -75.51398967244705 OK ( 16.52 sec) Hg_rel.inp -19596.66535594695597 OK ( 31.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rel (24 of 218) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-opt (38 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933836 OK ( 16.74 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456242913 OK ( 14.21 sec) RI_RPA_CH3.inp -7.416548172701908 OK ( 21.20 sec) RI_RPA_H2O_SYRK.inp -17.160124539933676 OK ( 16.61 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 3.29 sec) RI_RPA_H2O_minimax.inp -17.160123825539078 OK ( 16.49 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155565 OK ( 3.71 sec) RI_RPA_H2O_PBE0.inp -17.137291323358465 OK ( 16.72 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523195 OK ( 21.95 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745181 OK ( 3.75 sec) RPA_kpoints_H2O.inp -17.366007782955929 OK ( 23.86 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.366007782955911 OK ( 26.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-rpa (12 of 218) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-block (39 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806476763 OK ( 14.73 sec) H2O_grad_gpw.inp -17.082584774404587 OK ( 22.15 sec) H2_H2_no_freeHFX.inp -2.307711033963853 OK ( 6.01 sec) O2_dyn.inp -31.653804574525580 OK ( 24.94 sec) O2_dyn_mme.inp 0.62545275 OK ( 16.37 sec) CH3_dyn_screen.inp -6.789974848353865 OK ( 46.29 sec) MOM_MP2_geoopt.inp -16.795829139852533 OK ( 48.28 sec) H2O_MD_mme.inp -17.056807611536861 OK ( 12.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-grad (6 of 218) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ls-rtp (40 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502738287 OK ( 17.96 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700624654 OK ( 18.30 sec) G0W0_H2O_PBE_ev_sc_contour_def.inp -17.102005250320133 OK ( 18.87 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522975382 OK ( 19.54 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708394031 OK ( 16.21 sec) G0W0_H2O_PBE_periodic.inp -17.143194694030960 OK ( 8.96 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 16.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw (23 of 218) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest-force-mixing (41 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593311 OK ( 7.87 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083501390 OK ( 24.58 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.46 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 3.36 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 24.72 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257171 OK ( 29.81 sec) O2-triplett-ADMMS.inp -31.21968910722844 OK ( 5.75 sec) H2O-ADMMS-OPTX.inp -16.85655784132832 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-qps (25 of 218) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-xc (42 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-1 c_1.inp -45.10384660417805 OK ( 7.14 sec) c_2.inp -45.68042106170802 OK ( 12.37 sec) c_3.inp -45.66762356228017 OK ( 8.36 sec) c_4.inp -45.66762356228006 OK ( 8.24 sec) c_5.inp -46.02680478900350 OK ( 5.27 sec) c_6.inp -45.65758013574591 OK ( 5.04 sec) c_gapw.inp -302.06260708400953 OK ( 12.18 sec) c_gapwxc.inp -45.66746891705025 OK ( 9.97 sec) cn_1.inp -49.27303752713796 OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kp-1 (27 of 218) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-wfn-fitting (43 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 15.71 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 15.62 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 15.14 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 14.28 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 13.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-slab (29 of 218) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-tddfpt (44 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.32 sec) C2H4.inp -13.40449179372097 OK ( 1.57 sec) He2_ddapc_constraint.inp -5.12409717641069 OK ( 1.77 sec) He2_ddapc_constraint-2.inp -45.93907859903773 OK ( 1.67 sec) He2_ddapc_constraint-3.inp -6.83736408101375 OK ( 2.01 sec) He2_none.inp -5.14307655580282 OK ( 0.88 sec) He2_none_full_all.inp -5.14633419449010 OK ( 2.11 sec) He2_none_full_single.inp -5.14635296460525 OK ( 1.68 sec) He2_none_full_inverse.inp -5.14635321487872 OK ( 1.88 sec) He2_lumos.inp - OK ( 4.60 sec) H2O-geo-ot-evals.inp -16.79779859561360 OK ( 0.88 sec) H2O-geo-ot-mols.inp -33.56384349081979 OK ( 1.76 sec) H2O-geo-ot-pdos.inp -17.11010057083330 OK ( 3.20 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 2.62 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 3.70 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083327 OK ( 4.84 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 4.05 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 2.70 sec) sic_ddapc_rt.inp -13.49756230180989 OK ( 0.94 sec) He2_ddapc_constraint-4.inp -5.11306984458336 OK ( 1.86 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 6.09 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 4.44 sec) sic_energy.inp -16.68885651350374 OK ( 0.45 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.14 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.18 sec) He_a_xz.inp -2.79892418663782 OK ( 0.15 sec) He_a_yz.inp -2.79892418663782 OK ( 0.18 sec) He_a_xy.inp -2.79892418663782 OK ( 0.17 sec) He_a_x.inp -2.79893091482718 OK ( 0.20 sec) He_a_y.inp -2.79893091482718 OK ( 0.19 sec) He_a_z.inp -2.79893091482718 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot (33 of 218) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-libxc (45 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.63 sec) NO2_lsd.inp -41.80953286582599 OK ( 1.75 sec) Ar-2.inp -21.04944232945006 OK ( 0.62 sec) Ar-3.inp -21.04610871679238 OK ( 0.40 sec) H2O_tddfpt.inp - OK ( 2.52 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 5.72 sec) Ar-4.inp -21.02354170107187 OK ( 1.13 sec) Ar-5.inp -20.99356122928001 OK ( 0.54 sec) pyridine.inp -57.88808977114640 OK ( 1.52 sec) Ar-12.inp -20.98454527375585 OK ( 0.14 sec) Ar-6.inp -63.10192148105190 OK ( 0.35 sec) Ar-7.inp -63.10192148105187 OK ( 0.38 sec) Ar-8.inp -63.10192148105186 OK ( 0.37 sec) Ar-9.inp -63.29915444324064 OK ( 0.61 sec) Ar-10.inp -63.29916456439324 OK ( 0.56 sec) Ar-11.inp -63.29916456439324 OK ( 0.56 sec) Ar-13.inp -21.19887771998747 OK ( 1.59 sec) K2.inp -0.37652979291129 OK ( 1.05 sec) H2.inp -1.06345574964568 OK ( 0.27 sec) H2O-geoopt.inp -17.15265558923487 OK ( 1.41 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.28 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.46 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.46 sec) H2-inpp.inp - OK ( 0.34 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.36 sec) core_pp_1.inp -17.06757316657722 OK ( 0.25 sec) core_pp_2.inp -16.52445511125475 OK ( 0.39 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.06 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.43 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.29 sec) H2O-none.inp -17.64549062021286 OK ( 0.23 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.22 sec) h4.t1.inp -2.09271001057167 OK ( 0.31 sec) h4.t2.inp -1.16908577342979 OK ( 0.39 sec) h4.t3.inp -2.02728809228231 OK ( 0.39 sec) h4.t4.inp 2.20545334176727 OK ( 0.39 sec) h4.t5.inp -2.09271001057167 OK ( 0.31 sec) h2.t1.inp -1.13667556231480 OK ( 3.56 sec) h2.t2.inp -1.13667556231480 OK ( 3.54 sec) Li2-0-SCF-PBE.inp -3.49794779473779 OK ( 17.26 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.62 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.65 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.64 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.66 sec) Ne_debug.inp -34.33457110273915 OK ( 1.65 sec) ghost_md.inp 0.00000000000000 OK ( 1.94 sec) hf.inp -19.51410572426713 OK ( 0.20 sec) He_PBE.inp -1.14398524502663 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-1 (34 of 218) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-2 (46 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 3.34 sec) wfn_mix_1.inp -16.04727317022143 OK ( 1.14 sec) wfn_mix_2.inp -17.19408422718462 OK ( 6.54 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 4.56 sec) wfn_mix_loc-1.inp -16.86459883779214 OK ( 2.72 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.01 sec) wfn_mix_loc_mark-1.inp -16.75084004876531 OK ( 1.63 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 3.91 sec) H2O-delta-01.inp -16.81088193410585 OK ( 8.56 sec) H2O-delta-02.inp -17.17819891050733 OK ( 3.79 sec) H2O-delta-03.inp -16.81088185881394 OK ( 8.35 sec) H2O-delta-04.inp -17.17819854564468 OK ( 3.83 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.55 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-3 (36 of 218) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.17 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.27 sec) H+.inp 0.23499952947293 OK ( 0.32 sec) ch2o-4.inp -5.75087369849491 OK ( 0.23 sec) ch2o-5.inp -5.75463063389098 OK ( 0.79 sec) ch2o.inp -5.75087391751536 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.05 sec) h2o-1.inp -130.55701160176173 OK ( 1.82 sec) h2o-2.inp -130.54671489579817 OK ( 1.47 sec) h2o-3.inp -130.53135445145844 OK ( 1.68 sec) h2o-4.inp -130.55701245850980 OK ( 1.75 sec) h2o.inp -130.41378131485675 OK ( 0.77 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.24 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.11 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.13 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.16 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.15 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.13 sec) h2o-5.inp -130.55701160176173 OK ( 1.68 sec) test-lsd.inp -5.75878702495212 OK ( 0.53 sec) fa_atprop.inp -5.75463073188988 OK ( 0.29 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609410509902 OK ( 4.79 sec) h2o_md.inp -130.43511524968486 OK ( 3.69 sec) h2o_emd.inp -4.06522754234820 OK ( 1.74 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.68 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.40 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.32 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.24 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.01 sec) h2o_disp2.inp -130.75835613183949 OK ( 0.96 sec) h2o_disp3.inp -130.76542984866686 OK ( 4.01 sec) h2o-6.inp -131.25337252595767 OK ( 3.89 sec) h2o-7.inp -131.26536755535378 OK ( 5.15 sec) h2o-atprop1.inp -130.77763634859852 OK ( 6.85 sec) h2o-atprop2.inp -131.68099551186120 OK ( 6.67 sec) h2o-atprop3.inp -131.33465894321793 OK ( 4.24 sec) c_kp1.inp -13.76936383448729 OK ( 6.61 sec) c_kp2.inp -13.76786043591554 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/DFTB/regtest-scc (31 of 218) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-2 (48 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-1 (47 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.66 sec) H+.TI.inp 0.01842623370778 OK ( 0.65 sec) He2H-.inp -0.64219584509871 OK ( 0.39 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.31 sec) He2H-bloechl-md.inp -0.53855807719401 OK ( 0.77 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.44 sec) H2O-bloechl.inp -17.15579833538239 OK ( 2.41 sec) H2O-bloechl-Spl.inp -17.15578542659985 OK ( 2.33 sec) H2O-bloechl-restraint.inp -17.14839328274415 OK ( 2.89 sec) CN.inp 0.751382 OK ( 0.42 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.82 sec) 2H2O_bsse.inp -0.000221 OK ( 1.23 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.82 sec) 3H2O_bsse.inp -1.271091 OK ( 2.42 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.56 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.93 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.86 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.55 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.91 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.57 sec) H2O-ata.inp -17.14619644954589 OK ( 0.67 sec) CN-lowdin.inp 1.000000 OK ( 0.44 sec) H-ROKS.inp -0.47437344090953 OK ( 0.59 sec) N-ROKS.inp -9.72861898224371 OK ( 0.73 sec) O2-ROKS.inp -31.86289250210088 OK ( 2.67 sec) H+solv1.inp -0.10460403923649 OK ( 1.82 sec) H2O-solv.inp -14.76967241572262 OK ( 1.92 sec) H2O-solv2.inp -14.76967241572263 OK ( 1.84 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.27 sec) dynamics.inp -15.53408184164085 OK ( 0.27 sec) CH3OH.inp - OK ( 0.57 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 1.68 sec) rsgrid-dist-3.inp -16.47649111001176 OK ( 1.45 sec) dynamics-2.inp -17.19699427513456 OK ( 1.95 sec) ghost_overlap.inp -17.10554013166121 OK ( 1.61 sec) ghost_overlap_vdw.inp -17.10561530236847 OK ( 1.53 sec) NO2-mulliken.inp 1.000000 OK ( 2.01 sec) NO2-lowdin.inp 1.000000 OK ( 1.97 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.68 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 5.07 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 8.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-3 (32 of 218) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-12 (49 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 30.05 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 20.63 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 10.57 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-1 (35 of 218) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lvlshift (50 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863471 OK ( 4.63 sec) argon06.inp -85.19494678034604 OK ( 2.57 sec) argon07.inp -85.02985035983629 OK ( 5.20 sec) argon08.inp -85.02799062154807 OK ( 5.34 sec) argon09.inp -85.03363749232176 OK ( 2.86 sec) argon10.inp -85.03362446785528 OK ( 3.06 sec) argon11.inp -84.67837136853491 OK ( 5.95 sec) argon12.inp -84.67843111943688 OK ( 8.16 sec) argon13.inp -84.82011204712487 OK ( 4.32 sec) argon14.inp -84.69943317947254 OK ( 2.97 sec) argon-beef.inp -42.46387625350550 OK ( 8.53 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.35 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.78 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 5.54 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-3 (37 of 218) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-plus_u (51 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498916 OK ( 13.10 sec) H-B3LYP-q1.inp 2.5421524947 OK ( 13.37 sec) O-B97-q6.inp 0.0006817003 OK ( 13.17 sec) O-PBE0-q6.inp 2055.4453185355 OK ( 22.60 sec) O_KG.inp 0.9385716531E-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 21.5252916887 OK ( 6.27 sec) C_nlcc_4.inp 1226.0047992185 OK ( 35.58 sec) upf1.inp -5.352864657647 OK ( 1.63 sec) upf2.inp -5.363886120382 OK ( 1.20 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.08 sec) C_basis1.inp -37.747721651891 OK ( 0.19 sec) C_basis2.inp -37.728835366125 OK ( 0.05 sec) C_basis3.inp -13.923782735900 OK ( 0.23 sec) C_grb.inp -5.360945665362 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-pseudo (30 of 218) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-embed (52 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 10.13 sec) H2-block-02.inp -5.92585104414315 OK ( 10.29 sec) H2-block-03.inp -5.92585104414315 OK ( 9.99 sec) H2-block-04.inp -5.92585104414315 OK ( 10.20 sec) H2-block-05.inp -6.05772455347402 OK ( 2.75 sec) H2-block-06.inp -5.79943194406138 OK ( 18.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-block (39 of 218) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-3 (53 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.36 sec) geo_opt_cg_2pnt.inp -35.282422123859639 OK ( 0.38 sec) geo_opt_cg_fit.inp -35.282422125840014 OK ( 0.88 sec) geo_opt_cg_gold.inp -35.282422125930850 OK ( 0.56 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.24 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.67 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340775 OK ( 0.87 sec) cell_opt_direct_cg_gold.inp -35.644084195146661 OK ( 2.31 sec) cell_opt_direct_lbfgs.inp -35.644084204256615 OK ( 0.41 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653777 OK ( 2.46 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152123476 OK ( 1.48 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936856 OK ( 3.47 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084201681416 OK ( 2.58 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084176426496 OK ( 1.09 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.39 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242078 OK ( 0.47 sec) cs_geo_opt_cg_fit.inp -34.165775838192260 OK ( 1.28 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.16 sec) cs_geo_opt_lbfgs.inp -34.165775670048383 OK ( 0.21 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 0.57 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049020 OK ( 0.63 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578903 OK ( 2.21 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.27 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 1.27 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395712073965 OK ( 0.93 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859431774 OK ( 1.90 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863215784 OK ( 1.30 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395817325587 OK ( 0.99 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266782 OK ( 0.43 sec) cell_sym_cubic.inp -129.122479140756298 OK ( 2.23 sec) cell_sym_hexagonal.inp -129.052065332896575 OK ( 2.60 sec) cell_sym_monoclinic.inp -129.286370337763373 OK ( 2.65 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702754175 OK ( 2.38 sec) cell_sym_none.inp -129.286370315731858 OK ( 2.29 sec) cell_sym_orthorhombic.inp -129.286369453083040 OK ( 2.14 sec) cell_sym_rhombohedral.inp -129.034371050820539 OK ( 1.90 sec) cell_sym_tetragonal_ab.inp -129.236924424939048 OK ( 2.15 sec) cell_sym_tetragonal_ac.inp -129.221951274001071 OK ( 2.12 sec) cell_sym_tetragonal_bc.inp -129.123186086825882 OK ( 1.42 sec) cell_sym_tetragonal.inp -129.236924455649898 OK ( 2.02 sec) cell_sym_triclinic.inp -129.286370396524433 OK ( 2.65 sec) cell_opt_constraint_none.inp -1210.562919202041940 OK ( 1.40 sec) cell_opt_constraint_xy.inp -1210.460826328591338 OK ( 1.70 sec) cell_opt_constraint_z.inp -1210.524637046955377 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-opt (38 of 218) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-4 (54 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 2.02 sec) H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 3.27 sec) NO_tddfpt-s-1.inp 0.399639E+00 OK ( 7.65 sec) NO_tddfpt-t-1.inp 0.375293E+00 OK ( 8.34 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 2.18 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 2.68 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 8.06 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.09 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 3.10 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 6.37 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-tddfpt (44 of 218) done in 57.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/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 ( 0.01 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.01 sec) 3He_PBE.inp -1.898978064584 OK ( 0.01 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.01 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 ( 0.01 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.02 sec) 1H2_PBE.inp -1.15888443194966 OK ( 10.81 sec) 3H2_PBE.inp -0.79527067237464 OK ( 17.94 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 11.04 sec) 3H2_PBEsol.inp -0.77570074529718 OK ( 19.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-xc (42 of 218) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw-ic-model (56 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-1 (55 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072626 OK ( 10.30 sec) CH3-PBE0.inp -7.36936246289276 OK ( 6.89 sec) CH3-PBE0_TC.inp -7.35880126708416 OK ( 19.90 sec) CH4-HSE06.inp -8.07752172778407 OK ( 7.19 sec) CH4-PBE0.inp -8.07859057522400 OK ( 4.96 sec) CH4-PBE0_TC.inp -8.06493647353926 OK ( 12.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-wfn-fitting (43 of 218) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-md (57 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055450 OK ( 3.12 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 2.20 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.12 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.29 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 1.79 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.52 sec) H2O-ls-emd-scf-restart.inp -17.08906866055451 OK ( 0.81 sec) H2O-ls-emd-mcweeny.inp -17.08906866055475 OK ( 2.39 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336068 OK ( 0.89 sec) emd-KG.inp -18.11820168793887 OK ( 1.68 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.61 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.53 sec) H2O-ls-emd-mixing.inp -17.08894042535756 OK ( 5.12 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 53.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ls-rtp (40 of 218) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-1 (58 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.10 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.16 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.07 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.07 sec) water_massive.inp -0.643671130284E+01 OK ( 0.82 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.27 sec) acn-3.inp - OK ( 0.65 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.09 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.06 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.12 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.08 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.41 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.29 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.62 sec) test_pair.inp -0.138093943980071 OK ( 0.03 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 ( 0.50 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.09 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.23 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.14 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.10 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.10 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.30 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.25 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.08 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.23 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.19 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.18 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.24 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.38 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.33 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.23 sec) interface.inp -0.582242994901E+00 OK ( 0.08 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.55 sec) mfi_geo2.inp 0.0119785072 OK ( 0.94 sec) mfi_geo3.inp 0.0000039863 OK ( 1.20 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.65 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.66 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.63 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.63 sec) argon_opt_cell.inp -0.1961398142 OK ( 6.04 sec) argon_opt_cell_ks.inp -0.1951724608 OK ( 4.43 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.71 sec) Si_tersoff.inp -4.9278652447 OK ( 1.50 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.40 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.45 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.08 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.08 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-12 (49 of 218) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-mp2 (59 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271739 OK ( 0.25 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.06 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 0.58 sec) H2O-qmmm-gauss-3.inp -16.83342020737357 OK ( 0.80 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.50 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.56 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.56 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.54 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.57 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.42 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.40 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.87 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.57 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.29 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.11 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.70 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.61 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.18 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.15 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.01 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 1.90 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 11.74 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 16.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-1 (47 of 218) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-2 (60 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581148 OK ( 3.89 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 2.66 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 2.38 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 5.09 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581151 OK ( 3.12 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 4.57 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 1.86 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 24.86 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-libxc (45 of 218) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nonortho (61 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 10.49 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 11.86 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 12.44 sec) si8_noort_broy_wc_direct_ene.inp 555.1772185091 OK ( 11.35 sec) si8_lsd_broy_stm.inp -30.92831595105483 OK ( 4.19 sec) si8_lsd_broy_wc_ene.inp 1440.4657845861 OK ( 3.54 sec) si8_lsd_broy_wc.inp 2032.3804965531 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-2 (48 of 218) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-4 (62 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 23.23 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 23.45 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 15.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-2 (46 of 218) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest (63 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133894 OK ( 1.66 sec) H2O-rks-otcg.inp 0.00810424612842 OK ( 2.17 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.66 sec) H2O-uks-otcg.inp 0.00708256762732 OK ( 2.88 sec) H2O-rks-diag-mulliken.inp 0.04016461184322 OK ( 1.60 sec) H2O-rks-otcg-mulliken.inp 0.04016161497798 OK ( 2.27 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 1.68 sec) H2O-uks-otcg-mulliken.inp 0.04340807278176 OK ( 2.45 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.72 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.21 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 0.91 sec) H2O-uks-otcg-lowdin.inp 0.03279099850973 OK ( 1.12 sec) H2O-rks-u_ramping.inp 0.04016157928499 OK ( 5.15 sec) H2O-uks-u_ramping.inp 0.04016672583742 OK ( 8.21 sec) H2O-rks-u_ramping_reset.inp 0.04016030390774 OK ( 6.96 sec) H2O-uks-u_ramping_reset.inp 0.04016518531331 OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-plus_u (51 of 218) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-7-2 (64 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 71.17 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 14.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest-force-mixing (41 of 218) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-uks-1 (65 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 7.82 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 7.79 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 8.44 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.23 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 8.09 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.19 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 8.27 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lvlshift (50 of 218) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-periodic (66 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-1 Ac.inp -24338.791030114298 OK ( 0.07 sec) Ag.inp -5315.691187428872 OK ( 0.40 sec) Al.inp -242.815232497790 OK ( 0.25 sec) Am.inp -30427.792798441802 OK ( 0.48 sec) Ar.inp -526.694446799816 OK ( 0.21 sec) As.inp -2260.822276847686 OK ( 0.27 sec) At.inp -21838.167125322852 OK ( 0.04 sec) Au.inp -19017.203789898322 OK ( 0.14 sec) Ba.inp -8135.267022793148 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.04 sec) Bi.inp -21538.492056252369 OK ( 0.53 sec) B.inp -24.642996122822 OK ( 0.21 sec) Bk.inp -29092.102935137042 OK ( 0.25 sec) Br.inp -2573.230344502084 OK ( 0.04 sec) Ca.inp -36.624348718726 OK ( 0.04 sec) Cd.inp -4755.162250522526 OK ( 0.02 sec) Ce.inp -7580.953295739645 OK ( 0.11 sec) Cf.inp -32945.088998311221 OK ( 0.10 sec) C.inp -37.800453482379 OK ( 0.22 sec) Cl.inp -12.014421996940 OK ( 0.06 sec) Cm.inp -32145.587504855906 OK ( 0.07 sec) Co.inp -1380.064008932947 OK ( 0.17 sec) Cr.inp -1048.280115347613 OK ( 0.18 sec) Cs.inp -7783.852858866974 OK ( 0.34 sec) Cu.inp -1660.947580362265 OK ( 0.40 sec) Dy.inp -12424.359254432420 OK ( 0.30 sec) Er.inp -13365.376348109830 OK ( 0.24 sec) Es.inp -28975.418149043566 OK ( 0.02 sec) Eu.inp -11038.900942216269 OK ( 0.27 sec) Fe.inp -1269.185907354048 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.05 sec) Fm.inp -31274.345815344823 OK ( 0.23 sec) Fr.inp -24256.533496930304 OK ( 0.26 sec) Ga.inp -141.305136524845 OK ( 0.06 sec) Gd.inp -10382.687670791613 OK ( 0.11 sec) Ge.inp -2076.605271023537 OK ( 0.28 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084719 OK ( 0.18 sec) Hg.inp -18489.969415112344 OK ( 0.48 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656331 OK ( 0.27 sec) I.inp -6277.337937891361 OK ( 0.02 sec) In.inp -5742.002592064528 OK ( 0.31 sec) Ir.inp -16809.392853649231 OK ( 0.37 sec) K.inp -599.894767798057 OK ( 0.02 sec) Kr.inp -1202.238539503375 OK ( 0.08 sec) La.inp -8907.178393448183 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.01 sec) Lr.inp -33560.761446558659 OK ( 0.15 sec) Lu.inp -13847.754838320003 OK ( 0.10 sec) Md.inp -32034.920390459010 OK ( 0.14 sec) Mg.inp -199.838235999814 OK ( 0.02 sec) Mn.inp -1148.426745992359 OK ( 0.17 sec) Mo.inp -7.280764062212 OK ( 0.06 sec) Na.inp -162.164361900050 OK ( 0.45 sec) Nb.inp -3788.706944734604 OK ( 0.11 sec) Nd.inp -9285.360557295497 OK ( 0.30 sec) Ne.inp -128.741292431383 OK ( 0.35 sec) Ni.inp -1507.584369129003 OK ( 0.23 sec) N.inp -54.324392743876 OK ( 0.06 sec) No.inp -32781.062987847028 OK ( 0.10 sec) Np.inp -26324.227023421914 OK ( 0.08 sec) O.inp -74.916452218172 OK ( 0.05 sec) Os.inp -16293.593739778946 OK ( 0.17 sec) Pa.inp -25009.637645804316 OK ( 0.20 sec) Pb.inp -19523.620036653560 OK ( 0.38 sec) Pd.inp -4937.941493761932 OK ( 0.41 sec) P.inp -341.025422074613 OK ( 0.49 sec) Pm.inp -9651.249736044905 OK ( 0.25 sec) Po.inp -20670.502303047469 OK ( 0.21 sec) Pr.inp -8895.969300207933 OK ( 0.18 sec) Pt.inp -16995.855824396498 OK ( 0.18 sec) Pu.inp -27028.459891878938 OK ( 0.42 sec) Ra.inp -14723.104398983773 OK ( 0.08 sec) Rb.inp -2936.319637163682 OK ( 0.27 sec) Re.inp -15779.783125021468 OK ( 0.11 sec) Rh.inp -4682.991529519689 OK ( 0.06 sec) Rn.inp -21819.776384259454 OK ( 0.32 sec) Ru.inp -4438.882360361496 OK ( 0.21 sec) Sb.inp -6310.230407621425 OK ( 0.19 sec) Sc.inp -758.665287388331 OK ( 0.16 sec) Se.inp -2401.120959563854 OK ( 0.28 sec) Si.inp -289.360567005380 OK ( 0.22 sec) S.inp -398.093297681921 OK ( 0.22 sec) Sm.inp -10038.122558654810 OK ( 0.39 sec) Sn.inp -6019.814831869652 OK ( 0.21 sec) Sr.inp -3129.388218546481 OK ( 0.15 sec) Ta.inp -14795.474901677362 OK ( 0.26 sec) Tb.inp -11229.649115708395 OK ( 0.14 sec) Tc.inp -4206.714144398898 OK ( 0.10 sec) Te.inp -6614.277191170445 OK ( 0.27 sec) Th.inp -24362.665311390017 OK ( 0.40 sec) Ti.inp -849.069869775762 OK ( 0.28 sec) Tl.inp -18964.980392422705 OK ( 0.12 sec) Tm.inp -12943.673231341259 OK ( 0.35 sec) U.inp -25598.130377186149 OK ( 0.41 sec) V.inp -941.660675122606 OK ( 0.06 sec) W.inp -15283.018032218424 OK ( 0.20 sec) Xe.inp -5307.534782330835 OK ( 0.10 sec) Yb.inp -13395.794054369157 OK ( 0.13 sec) Y.inp -3333.557345854187 OK ( 0.10 sec) Zn.inp -1699.535304184785 OK ( 0.04 sec) Zr.inp -3536.662607697583 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-1 (55 of 218) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-4 (67 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.39 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 3.61 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 3.34 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 3.48 sec) MD-1.inp -8.09070010110493 OK ( 13.46 sec) MD-2_OT.inp -8.08815690727489 OK ( 12.79 sec) MD-2_no_OT.inp -8.08817594712357 OK ( 12.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-4 (54 of 218) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw (68 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 10.35 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 14.36 sec) almo-md-no-aspc.inp -136.473484271103189 OK ( 5.42 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 9.94 sec) almo-md.inp -136.622582483465806 OK ( 5.76 sec) almo-md-wannier.inp -136.473478972490199 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-md (57 of 218) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-6 (69 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.06 sec) H2_pao_exp.inp -1.160920889690758 OK ( 8.09 sec) H2_pao_fock.inp -1.160920879044337 OK ( 7.50 sec) H2_pao_rotinv.inp -1.160920882471695 OK ( 2.26 sec) H2_pao_gth.inp -1.160920853945023 OK ( 5.02 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.13 sec) H2_pao_exp_checkgrad.inp - OK ( 1.38 sec) H2_pao_fock_checkgrad.inp - OK ( 2.16 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.58 sec) H2_pao_gth_checkgrad.inp - OK ( 3.87 sec) H2_pao_fock_checkforces.inp - OK ( 3.27 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.26 sec) H2O_hybrid_ML.inp -17.187378917530378 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-1 (58 of 218) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nonortho graphite.inp -0.192814784462E+02 OK ( 1.06 sec) graphite2.inp -0.192700098864E+02 OK ( 1.08 sec) graphite3.inp -0.192814784542E+02 OK ( 0.99 sec) graphite-stm.inp - OK ( 7.54 sec) graphite-lumo.inp -15.517030 OK ( 1.91 sec) graph_b111.inp 2.15955388E+01 OK ( 11.83 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 18.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nonortho (61 of 218) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-2-2 (71 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-1 (70 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.16 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.27 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.26 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.34 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.28 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.30 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839936 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.45 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535907 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410275 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055792 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735623 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.39 sec) UO2-switch2binary_restart-1.inp -77.426302152735005 OK ( 0.37 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.34 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 0.87 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 0.93 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.30 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.29 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.50 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722274 OK ( 0.41 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455246 OK ( 0.27 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101404 OK ( 0.51 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.38 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460007 OK ( 0.69 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.79 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455246 OK ( 0.27 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089809 OK ( 0.24 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549280 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972980 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.25 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543672 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549280 OK ( 0.25 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.26 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070765 OK ( 0.37 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067383 OK ( 0.20 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070836 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845497 OK ( 0.61 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827846577 OK ( 0.21 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855416 OK ( 0.24 sec) UO2-4x4x4-fixd.inp -619.588154772231633 OK ( 0.75 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.18 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.93 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.38 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-7-2 (64 of 218) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-1 (72 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 30.05 sec) IC_wavefunction_update.inp -2.50 OK ( 30.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw-ic-model (56 of 218) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-1 (73 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 14.84 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 14.07 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.46 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 9.80 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132567 OK ( 32.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-3 (53 of 218) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-4 (74 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-4 CO.inp -111.98853660284675 OK ( 0.62 sec) CO_xastpxfh.inp -92.34078808086262 OK ( 1.53 sec) CO_xastpxfh_locall.inp -92.76703520816103 OK ( 2.08 sec) CO_xastpxfh_150Ry.inp -92.84739365620332 OK ( 3.29 sec) CO_xastpxfh_pdos.inp -92.34078808086248 OK ( 2.26 sec) H2O_gpw.inp -17.10774257571047 OK ( 2.88 sec) Ne-BP.inp -128.04346037104065 OK ( 2.41 sec) H2O_gpw_full_gapw.inp -17.10774257571042 OK ( 2.96 sec) H2O_Onopaw.inp -17.10774257571076 OK ( 2.96 sec) H2O_allnopaw.inp -16.14000416605954 OK ( 11.21 sec) H2O_Hnopaw_pp.inp -14.67461511721920 OK ( 0.37 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.48 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.49 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.59 sec) H2O_Onopaw_gop.inp -17.10699808931045 OK ( 2.37 sec) Fe.inp -1169.32261586004392 OK ( 0.60 sec) H2O_constant_extpot_GAPW.inp -17.15693243216038 OK ( 2.97 sec) H2O_uniform_efield_GAPW.inp -17.15696477358604 OK ( 4.51 sec) O2_xas_beta_spin.inp -20.79715367779684 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-4 (62 of 218) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pod (75 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 3.89 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 4.28 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 4.03 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.80 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 3.95 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 3.84 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 3.82 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 4.00 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 3.91 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 3.85 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 4.10 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-uks-1 (65 of 218) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-5 (76 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.34 sec) mol.inp -0.713831957463E+02 OK ( 16.24 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.15 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.15 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 0.66 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 0.72 sec) water_3_full.inp -12.8190719912 OK ( 0.60 sec) water_3_full_num.inp -12.8190719693 OK ( 0.58 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.15 sec) water_3_walls.inp -0.127764135533E+02 OK ( 2.35 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 2.27 sec) zwitt.inp -0.336338875788E+02 OK ( 2.46 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.41 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.33 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.64 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest (63 of 218) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-1 (77 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 2.29 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 2.63 sec) H2O-coul-0.inp -76.02314790926958 OK ( 1.83 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 3.77 sec) CH3-trunc-auto.inp -39.13005530740313 OK ( 3.17 sec) CH3-trunc-1.inp -39.36116309699601 OK ( 3.87 sec) CH3-trunc-auto-md.inp -0.387264302018E+02 OK ( 6.96 sec) CH3-coul-0.inp -39.39910229688966 OK ( 2.91 sec) h2o-respa.inp -76.02310918726113 OK ( 15.88 sec) h2o-respa_restart.inp -76.02267217092292 OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-periodic (66 of 218) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 3.24 sec) almo-no-deloc.inp -137.557304848837788 OK ( 2.54 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 4.35 sec) FH-chain.inp -98.108319996672179 OK ( 3.23 sec) ion-pair.inp -115.006279649271590 OK ( 34.36 sec) LiF.inp -127.539319485645109 OK ( 8.42 sec) zero-electron-frag.inp -98.728605260047246 OK ( 5.89 sec) matrix-iterate.inp -127.379124535900800 OK ( 10.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-2 (60 of 218) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-1 (79 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.97 sec) CH4-PBE0_TC.inp -7.94392207396088 OK ( 5.29 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 5.45 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 9.45 sec) CH4-PBE0_TC_LRC.inp -7.96099821194780 OK ( 6.46 sec) farming-1.inp - OK ( 9.25 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853599 OK ( 1.33 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 8.81 sec) wB97X-V.inp -1.11098988553660 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-4 (67 of 218) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-4 (80 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414227 OK ( 0.59 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 0.74 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.34 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.36 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.34 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.23 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.52 sec) HF_gapw_all_LB.inp -98.78814781392630 OK ( 0.69 sec) OF_gapw_all_lsd_LB.inp -174.10093735008550 OK ( 2.03 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.32 sec) He2-all.inp -5.00398521082518 OK ( 0.66 sec) He2-all-md.inp -5.02915069972335 OK ( 2.55 sec) H2O-gapw-gth-pvh.inp -17.16034506414225 OK ( 0.67 sec) H2O-gapw-all_noortho.inp -75.88145710711665 OK ( 1.20 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.47 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.51 sec) Be_GAPW.inp -14.78558413889759 OK ( 0.37 sec) Na_atom.inp -154.80563563673149 OK ( 2.47 sec) h2o_dist.inp -17.10541211310300 OK ( 1.95 sec) H2S-gapw-gop.inp -11.25667348915581 OK ( 1.19 sec) H2S-gapw-ot.inp -11.03318649902916 OK ( 0.54 sec) H2S-gapw-gop-ot.inp -11.25777225793770 OK ( 1.41 sec) xrd.inp - OK ( 1.01 sec) HF_gapw_TPSS.inp -100.48458714819336 OK ( 15.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw (68 of 218) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-4 (81 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-2 (78 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243575 OK ( 16.34 sec) RI_MP2_H2O_MME.inp -17.054236985397797 OK ( 3.35 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834375 OK ( 3.74 sec) RI_MP2_CH3.inp -7.285019528816029 OK ( 18.00 sec) opt_basis_O_ext_init.inp -0.09704622647641 OK ( 7.63 sec) opt_basis_O_auto_gen.inp -0.09700204965883 OK ( 8.41 sec) opt_basis_O_num_func.inp -0.09706603682350 OK ( 7.52 sec) RI_MP2_CH3_auto.inp -7.284947608511059 OK ( 18.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-mp2 (59 of 218) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-3 (82 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.04 sec) ZrF2-PM6.inp -986.05934590953086 OK ( 0.42 sec) Hg_cat.inp -17.60873200000000 OK ( 0.06 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.02 sec) Fe2.inp -841.18110698087821 OK ( 0.13 sec) FeC.inp -545.05816363206429 OK ( 0.11 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.13 sec) FeH_7cat.inp -144.32569270051383 OK ( 0.10 sec) FeH_8cat.inp -46.77363824958220 OK ( 0.11 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 1.61 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 1.97 sec) CH3Cl2.inp -675.24590158166950 OK ( 0.82 sec) c2h5cl.inp -567.95662868872819 OK ( 7.83 sec) sio2.inp -655.26147156432012 OK ( 2.21 sec) stp1.inp -1789.84713338782262 OK ( 0.14 sec) stp2.inp -1866.80999960501708 OK ( 0.17 sec) stp3.inp -1830.57737362865419 OK ( 0.18 sec) stp4.inp -1855.59205973407529 OK ( 0.15 sec) stp6.inp -1789.84713338782262 OK ( 0.13 sec) scan_zn_1w_cp2k.inp -282.31129947389365 OK ( 1.58 sec) zn_1w_debug.inp -329.29454943647085 OK ( 7.66 sec) H2O-32.inp -10178.11028409491155 OK ( 4.11 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.20 sec) 2h2o_disp1.inp -649.05174548613741 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613741 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694571343 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-2-2 (71 of 218) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-2 (83 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 0.91 sec) H2O-print.inp -17.13993164015303 OK ( 1.79 sec) H2O-OT-1.inp -17.13993288492864 OK ( 1.16 sec) H2O-OT-2.inp -17.13993271168258 OK ( 0.78 sec) H2O-OT-3.inp -17.14010565282610 OK ( 3.30 sec) H2O-OT-4.inp -17.13983663781183 OK ( 0.56 sec) H2O-OT-5.inp -17.14028119979587 OK ( 0.33 sec) H2O-OT-6.inp -17.14023441029536 OK ( 1.69 sec) H2-1.inp -0.81434928939886 OK ( 1.42 sec) H2-2.inp -0.80551808334119 OK ( 0.94 sec) H2-3.inp -0.81893458480537 OK ( 1.31 sec) Ar-14.inp -20.95260103651541 OK ( 0.24 sec) Ar-15.inp -20.94915328744441 OK ( 0.30 sec) Ar-16.inp -20.95260103651541 OK ( 0.23 sec) Ar-17.inp -20.94915310647808 OK ( 0.25 sec) Ar-18.inp -20.95260103651541 OK ( 0.25 sec) Ar-19.inp -20.94915329488925 OK ( 0.28 sec) Ar-20.inp -20.95260103651542 OK ( 0.20 sec) Ar-21.inp -20.94915329581158 OK ( 0.28 sec) H2O-7.inp -16.61131961071498 OK ( 0.34 sec) H2O-8.inp -16.81098264028682 OK ( 1.13 sec) H2O-9.inp -16.81101028499618 OK ( 0.69 sec) H2O-10.inp -16.81101154767017 OK ( 0.82 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 1.66 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.29 sec) H2O-OT-ASPC-3.inp -17.13994199188304 OK ( 1.75 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.62 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 0.88 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 0.84 sec) H2O-bs_input.inp -17.13993294311399 OK ( 0.78 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.09 sec) H2O-broyden-2.inp -17.16049547966209 OK ( 2.08 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.56 sec) H2O-magnetic.inp 0.00000000 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-1 (70 of 218) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-3 (84 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 1.91 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 0.94 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 1.80 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.74 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.34 sec) no-gapw-1.inp 0.239535E+04 OK ( 3.47 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.63 sec) no-gapw-3.inp 0.135134E+05 OK ( 1.93 sec) no-gapw-4.inp 0.329470E+03 OK ( 2.87 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.27 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.73 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 1.82 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 3.65 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 3.53 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.71 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.54 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.26 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.86 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 0.93 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.30 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.14 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-6 (69 of 218) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hole-funct (85 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 4.76 sec) H2_dist_0.9_pao.inp -1.153696829898628 OK ( 5.01 sec) H2_dist_1.2_pao.inp -1.105593015894109 OK ( 4.35 sec) H2_dist_0.9_GP.inp -1.153605590902278 OK ( 0.57 sec) H2_dist_0.9_NN.inp -1.153602373731547 OK ( 2.52 sec) H2_dist_0.9_LAZY.inp -1.153510619359922 OK ( 0.62 sec) H2_GP_pot_checkforces.inp - OK ( 3.84 sec) H2_GP_overlap_checkforces.inp - OK ( 3.41 sec) H2_GP_r12_checkforces.inp - OK ( 3.91 sec) H2_LAZY_checkforces.inp - OK ( 3.84 sec) H2_NN_r12_checkforces.inp - OK ( 4.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-4 (74 of 218) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/MC/regtest (86 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sccs-2 (83 of 218) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-2 (87 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725420735 OK ( 6.17 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 7.50 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 15.14 sec) Ar_mixed_cylindrical.inp -21.07447169544877 OK ( 15.03 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.53 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 1.33 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-1 (73 of 218) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-bs (88 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645472097 OK ( 11.32 sec) H2O_H2_pbe_mp2.inp -18.317851247003574 OK ( 14.59 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577979 OK ( 6.23 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059144691 OK ( 55.15 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 6.16 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558194 OK ( 6.36 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 12.22 sec) H2O_H2_pbe_grid.inp -18.324651451135200 OK ( 10.96 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387294 OK ( 5.58 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 4.63 sec) H_H_given_embed.inp -0.490806789474798 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-embed (52 of 218) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-filtermat (89 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-1 CO.inp -110.24233125204852 OK ( 0.33 sec) CO_xastphh.inp -100.25171072119453 OK ( 0.64 sec) CO_xastphh_r.inp -90.51322995242349 OK ( 1.07 sec) CO_xastpfh.inp -79.09997117400221 OK ( 1.64 sec) CH3SH_xastpfh_overlap.inp -430.51912534155201 OK ( 13.13 sec) CH3SH_xastpfh_list.inp -430.51907934798317 OK ( 3.94 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 6.46 sec) c8_pmix_gapw_all_xashh.inp -297.77088288756664 OK ( 4.64 sec) c8_broy_gapw_all.inp -303.76231051465669 OK ( 1.34 sec) c8_broy_gapw_all_xashh.inp -296.95066303780442 OK ( 11.30 sec) CO_xastpfh_gsot.inp -79.09997113686534 OK ( 2.06 sec) CO_xastpflex.inp -104.77564814885734 OK ( 5.94 sec) CO_xastpflex_c0.3l0.7.inp -96.35064344121547 OK ( 0.89 sec) CO_xastpflex_c0.3.inp -96.24333752602621 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-1 (72 of 218) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-4 (90 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.33 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.03 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.38 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.11 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.00 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.21 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 1.87 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.04 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.11 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.25 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.14 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.22 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 1.93 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.22 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-1 (77 of 218) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-7 (91 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336531 OK ( 2.52 sec) almo-guess.inp -137.653042893416284 OK ( 5.46 sec) almo-scf.inp -137.652214083887657 OK ( 6.23 sec) almo-d.inp -85.963944793676831 OK ( 11.46 sec) almo-fullx.inp -137.653899517584421 OK ( 2.79 sec) almo-fullx-then-scf.inp -137.653043387705935 OK ( 4.30 sec) almo-then-wannier.inp -137.653091046048360 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-1 (79 of 218) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-pol (92 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668838517 OK ( 4.95 sec) Al2O3.inp -202.455703790512871 OK ( 4.67 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 2.55 sec) Co_complex.inp -134.129933980148053 OK ( 1.18 sec) N3_rp_md.inp -270.165560049588635 OK ( 8.22 sec) N3_dp_md.inp -270.165693708852814 OK ( 7.85 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 8.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-4 (81 of 218) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-6 (93 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.81 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.29 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.46 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.06 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.40 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.73 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.87 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.41 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.27 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.48 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.21 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.78 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.15 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.87 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.25 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.07 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.94 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.68 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.70 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.65 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.53 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.46 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 0.98 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 0.99 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.74 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 0.88 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.79 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-4 (80 of 218) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-2 (94 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.24 sec) N3-2.inp -29.65932125330107 OK ( 1.39 sec) N3-3.inp -29.49104040654077 OK ( 1.70 sec) N3-4.inp -29.21393266866547 OK ( 1.81 sec) N3-5.inp -29.50636857444553 OK ( 2.92 sec) N3-6.inp -29.47155900759616 OK ( 1.81 sec) N3-7.inp -29.34245996485385 OK ( 2.53 sec) N3-8.inp -27.49588880553144 OK ( 1.74 sec) N3-9.inp -29.51854857979328 OK ( 1.43 sec) N3-10.inp -29.76885496572807 OK ( 1.02 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.54 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.74 sec) H-1.inp -0.48747822927140 OK ( 0.26 sec) H-2.inp -0.48747588716604 OK ( 0.24 sec) H2O-1.inp -15.42239209734336 OK ( 0.25 sec) H2O.inp -17.16150637178070 OK ( 1.01 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.45 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.51 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.50 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.50 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.25 sec) H2_trip.inp -0.71619563505473 OK ( 0.64 sec) C-sic-1.inp -5.25260234791275 OK ( 1.20 sec) C-sic-2.inp -5.28420620593518 OK ( 0.81 sec) C_ot.inp -5.33746454516253 OK ( 0.41 sec) C_fermi.inp -5.34109284627946 OK ( 0.32 sec) Al_fermi.inp -8.17296838750618 OK ( 1.76 sec) H2O-plan-2.inp - OK ( 1.47 sec) H2O-plan-3.inp - OK ( 11.16 sec) H2O-broy.inp -15.92280592861541 OK ( 0.46 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-2 (78 of 218) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 16.54 sec) JAC_us.inp -0.123302841454E+03 OK ( 16.89 sec) JAC_gen.inp -0.125331681881E+03 OK ( 16.28 sec) arginine.inp 0.109450724370E+00 OK ( 0.21 sec) arginine0.inp 0.115267385339E+00 OK ( 0.16 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.15 sec) water_reord.inp 0.183700943310E-02 OK ( 1.08 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.23 sec) liquid.inp -0.857747949868E+02 OK ( 1.40 sec) wat125.inp -0.201482786158E+01 OK ( 0.53 sec) wat125_Tanneal.inp 125.767 OK ( 0.54 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.51 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.52 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.05 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.05 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.27 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.12 sec) acn-2.inp - OK ( 0.87 sec) H2OFe-5_75-2.inp - OK ( 0.53 sec) I3.inp 0.130398739829E+02 OK ( 0.18 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-5 (76 of 218) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-2 (96 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 3.27 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832474 OK ( 4.50 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.77 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.84 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.31 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730126 OK ( 1.65 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.87 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835294 OK ( 5.25 sec) CH_GV09_1.0.inp -4.43307760725207 OK ( 8.05 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hole-funct (85 of 218) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sparsity (97 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-2-1 (95 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508775777482 OK ( 0.29 sec) H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.29 sec) H2O-32-dftb-trs4-dyn.inp -32.574186155822048 OK ( 0.21 sec) H2_curvy-1.inp -27.808687287777040 OK ( 1.55 sec) H2_curvy-2.inp -27.808687287777040 OK ( 4.46 sec) H2_curvy-3.inp -27.808687287777044 OK ( 1.68 sec) H2O-chebyshev-01.inp -32.574187310759363 OK ( 0.78 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 6.94 sec) H2O-dft-ecube.inp -51.496123150108971 OK ( 4.54 sec) H2O-dipole.inp 0.48621123 OK ( 3.88 sec) H2O-restart-write.inp -51.496123150108957 OK ( 3.46 sec) H2O-restart-read.inp -51.496123419141632 OK ( 1.64 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 2.15 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 3.36 sec) H2O-dftb-tc2-1.inp -65.156509362226615 OK ( 0.27 sec) H2O-dftb-tc2-2.inp -65.156509357288670 OK ( 0.23 sec) ch4_DIIS-TRS4.inp -7.995026750654156 OK ( 0.50 sec) cho_DIIS-TRS4.inp -22.137028020221496 OK ( 0.91 sec) C_TRS4.inp -5.308558254346206 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-3 (84 of 218) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-2 (98 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743438 OK ( 1.74 sec) H2O-3.inp -23.374149178307931 OK ( 5.53 sec) N3-rp_colvar.inp -270.215634431172361 OK ( 6.77 sec) Periclase.inp -44.998481897024931 OK ( 1.92 sec) Periclase_2.inp -42.823082233164541 OK ( 4.99 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 1.95 sec) LM-KSDO.inp -5270.28169316242565 OK ( 3.57 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 5.70 sec) SiO2.inp -2190.75485638742612 OK ( 7.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-2 (87 of 218) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-2 (99 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833334381 OK ( 5.64 sec) cu2cl6_m3_std.inp -169.43148292056077 OK ( 6.65 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853481 OK ( 6.80 sec) cu2cl6_m3_clp6cud9.inp -183.76051966165574 OK ( 6.73 sec) o2.inp -31.67129696553451 OK ( 7.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-bs (88 of 218) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878427 OK ( 6.88 sec) CH3_GPW.inp -7.299676735081240 OK ( 46.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-3 (82 of 218) done in 55.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641259933 OK ( 6.46 sec) Si_bulk8-2.inp -31.297821641261908 OK ( 6.23 sec) Si_bulk8-3.inp -31.297821641294117 OK ( 6.76 sec) Si_bulk8-4.inp -31.297821641285868 OK ( 6.57 sec) Si_bulk8-5.inp -31.297821639237203 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-filtermat (89 of 218) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-1 (101 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-dm (102 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396090 OK ( 2.72 sec) si8_broy_kry.inp -31.06534449822314 OK ( 3.50 sec) si8_broy_kry_r.inp -31.06537126804366 OK ( 7.83 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.61 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 2.89 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 4.42 sec) md-01.inp -0.116386167908E+01 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-7 (91 of 218) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-md-extrap (103 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest (100 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.69 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 1.86 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 1.87 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 4.74 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.49 sec) c2h2_list-1.inp 0.287950E+03 OK ( 2.39 sec) no_list-1.inp 0.111932E+04 OK ( 3.48 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 3.45 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 4.42 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.57 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.62 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.76 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 5.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-4 (90 of 218) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-3 (104 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.04 sec) c2h4.inp -311.78373390456716 OK ( 0.04 sec) ch2o.inp -475.58698781898659 OK ( 0.06 sec) ch4.inp -180.05471494670999 OK ( 0.04 sec) ch4-restart.inp -180.05471494670985 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.12 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.22 sec) h2op.inp -325.35457974557698 OK ( 0.07 sec) hcn.inp -346.49686119222838 OK ( 0.04 sec) hf.inp -499.98506659307861 OK ( 0.14 sec) nh4.inp -256.98965446201572 OK ( 0.07 sec) st.inp -2068.33296097919674 OK ( 0.46 sec) ch4-ot.inp -180.05385433112997 OK ( 0.20 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 3.85 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.25 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.22 sec) hf_z.inp -499.28113628477740 OK ( 0.17 sec) h2o_meta.inp -0.127588615393E+02 OK ( 1.77 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.04 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.18 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.15 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.14 sec) md.inp -233.396761017508197 OK ( 2.93 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.23 sec) hcl.inp -279.22122951626676 OK ( 2.09 sec) hcl_ot.inp -279.22471953338930 OK ( 6.54 sec) hcl_z.inp -279.21403016786405 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-2-1 (95 of 218) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-3 (105 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.69 sec) MC_QS_restart.inp -51.34909000 OK ( 2.10 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.23 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.91 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.68 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.45 sec) virial.inp -.723498E+03 OK ( 0.43 sec) hmc.inp -2.49775342 OK ( 16.53 sec) MC_QS_cluster.inp -123.50714373337348 OK ( 35.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/MC/regtest (86 of 218) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-2 (106 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 0.81 sec) Ar-ref-2.inp -42.09263109461516 OK ( 1.13 sec) Ar-ref-3.inp -42.11488990470016 OK ( 7.94 sec) Ar-ref-4.inp -42.28547136845752 OK ( 9.90 sec) Ar-ref-5.inp -42.11488990470017 OK ( 3.05 sec) Ar-ref-6.inp -42.28547136845752 OK ( 4.00 sec) Ar-ref-7.inp -42.28547136845751 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sparsity (97 of 218) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-epr-1 (107 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.28 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.02 sec) JAC_distr.inp -0.123353543684E+03 OK ( 17.50 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.38 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.06 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.74 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.30 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 1.70 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.53 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.16 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.43 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.42 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.46 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.20 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.12 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.22 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.27 sec) cubane_15.inp 0.1143720633 OK ( 0.61 sec) cubane_0.inp 0.1143720633 OK ( 0.59 sec) cf_genpot_debug.inp - OK ( 0.19 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.95 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.19 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.30 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.03 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.03 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.03 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.42 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.39 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.41 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.44 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-6 (93 of 218) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.86 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.85 sec) dftd3_t6.inp -84.2986351038 OK ( 3.71 sec) dftd3_t7.inp -84.2986244998 OK ( 3.58 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.99 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.24 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.41 sec) dftd3_t11.inp -84.2986400085 OK ( 3.66 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.58 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.64 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.59 sec) argon01.inp -85.04629442522659 OK ( 1.16 sec) argon02.inp -85.20827670474661 OK ( 1.12 sec) argon03.inp -84.84223598446214 OK ( 2.02 sec) argon04.inp -84.50690854765949 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-2 (96 of 218) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-3 (109 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-4 (108 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.04 sec) c2h4.inp -311.78373390456716 OK ( 0.04 sec) ch2o.inp -475.58698781898772 OK ( 0.06 sec) ch4.inp -180.05471494670999 OK ( 0.04 sec) ch4-restart.inp -180.05471494670985 OK ( 0.02 sec) h2o.inp -348.56201315272006 OK ( 0.14 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.21 sec) h2op.inp -325.35457974557698 OK ( 0.06 sec) hcn.inp -346.49686119222838 OK ( 0.04 sec) hf.inp -499.98506659307861 OK ( 0.15 sec) nh4.inp -256.98965446201578 OK ( 0.09 sec) st.inp -2068.33296100165535 OK ( 0.60 sec) ch4-ot.inp -180.05385433112997 OK ( 0.20 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 3.56 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.18 sec) NO2-ROKS.inp -746.41195754911701 OK ( 0.24 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.04 sec) h2op_2.inp -329.25843415800335 OK ( 0.58 sec) h2po4.inp -2630.34613336829852 OK ( 2.44 sec) geom.inp -5484.98115383717959 OK ( 4.19 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.15 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.14 sec) hcn_pm6.inp -314.52868313880941 OK ( 0.11 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.18 sec) hcl.inp -277.98253318495534 OK ( 0.05 sec) brcl.inp -421.70439235613480 OK ( 0.08 sec) sih_x.inp -96.26092844300443 OK ( 0.06 sec) sih_y.inp -96.26092844300442 OK ( 0.04 sec) tio.inp -349.24954119989457 OK ( 0.07 sec) tio_noheader.inp -349.24954119989457 OK ( 0.06 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.04 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.04 sec) h2o_gks.inp -312.50238362395925 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278835 OK ( 0.81 sec) h2o_gks_e.inp -312.28506268669423 OK ( 0.98 sec) ice-ewald-mol.inp -2502.02061965270286 OK ( 0.47 sec) ice-ewald-nomol.inp -2502.02061965270286 OK ( 0.44 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.42 sec) dimer_atprop.inp -697.08211512092521 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest (100 of 218) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-3 (110 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.26 sec) deca_cg.inp -0.710872118265616 OK ( 0.34 sec) deca_sc.inp -0.252779471272460 OK ( 0.51 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949881 OK ( 2.03 sec) nacl_sc.inp -160.303854183861347 OK ( 3.74 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.08 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.96 sec) flibe.inp -0.117512040363E+01 OK ( 0.10 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-pol (92 of 218) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-excl-R (111 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289276 OK ( 5.78 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 6.57 sec) CH3-BP-CAUCHY.inp -7.36936246289275 OK ( 5.64 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 7.11 sec) CH4-BP-MO_DIAG.inp -8.07859057522399 OK ( 3.48 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522400 OK ( 3.96 sec) CH4-BP-NONE.inp -8.07630758920095 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-2 (98 of 218) done in 38.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288446 OK ( 1.08 sec) extrap-2.inp -34.29743973262725 OK ( 1.18 sec) extrap-3.inp -34.29743973259222 OK ( 1.22 sec) extrap-4.inp -23.96820372058746 OK ( 1.24 sec) extrap-5.inp -34.29743973259222 OK ( 1.27 sec) extrap-6.inp -34.29743996643140 OK ( 1.15 sec) extrap-7.inp -24.76644638274709 OK ( 1.28 sec) extrap-8.inp -34.29743818524956 OK ( 1.05 sec) extrap-9.inp -34.29743969070998 OK ( 1.43 sec) extrap-10.inp -34.29743973259222 OK ( 1.18 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.13 sec) extrap-2-far.inp -34.03789135561565 OK ( 1.05 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.14 sec) extrap-4-far.inp -34.03789135563427 OK ( 1.11 sec) extrap-5-far.inp -34.03789135566733 OK ( 1.06 sec) extrap-6-far.inp -34.03789123925033 OK ( 1.09 sec) extrap-7-far.inp -34.03789133026790 OK ( 1.28 sec) extrap-8-far.inp -34.03789135566647 OK ( 1.09 sec) extrap-9-far.inp -34.03789156693590 OK ( 1.32 sec) extrap-10-far.inp -34.03789135566730 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-md-extrap (103 of 218) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-excl-G (113 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 1.14 sec) H2-big-2.inp -27.808422055528283 OK ( 1.25 sec) H2-big-3.inp -27.808586398678841 OK ( 1.10 sec) H2-big-4.inp -27.808505168773834 OK ( 0.97 sec) H2-big-5.inp -18.233645147453611 OK ( 0.48 sec) H2-big-6.inp -18.233645147453611 OK ( 0.44 sec) H2-big-7.inp -27.808422055041159 OK ( 2.07 sec) H2-big-8.inp -27.808422055041152 OK ( 1.96 sec) H2-big-9.inp -27.808395635731475 OK ( 1.02 sec) H2-big-10.inp -27.861567910667713 OK ( 4.21 sec) H2-big-11.inp -27.861590673359039 OK ( 8.58 sec) H2-big-12.inp -27.808422055041152 OK ( 1.19 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.09 sec) H2-big-nimages.inp -27.808422055041152 OK ( 1.11 sec) H2O-32-dftb-ls-2.inp -32.574187310759363 OK ( 0.20 sec) H2O-32-dftb-ls-2-2.inp -32.566467831901434 OK ( 0.66 sec) H2O-32-dftb-ls-3.inp -65.156508574688957 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-1 (101 of 218) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-2 (114 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-3 (112 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 6.63 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672463 OK ( 8.21 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 9.53 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.52 sec) Ar_neumann.inp -21.07453252008566 OK ( 21.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-1-2 (94 of 218) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lrigpw (115 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 11.92 sec) hellium-pbe-4A.inp -4.96152027219945 OK ( 24.92 sec) hellium-pbe-5A.inp -4.96149931110127 OK ( 20.37 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 14.23 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 38.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pod (75 of 218) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lrigpw-2 (116 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524877 OK ( 6.63 sec) CH3-BP-NONE_DM.inp -7.36784986949235 OK ( 5.72 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 7.19 sec) CH4-BP-NONE_DM.inp -8.07630758920115 OK ( 3.85 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 3.82 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824590 OK ( 3.42 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-dm (102 of 218) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-3 (117 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Pimd h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.10 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.16 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 6.95 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 7.67 sec) h2o_pint_qs_nose_restart.inp -17.129536882869260 OK ( 7.12 sec) h2o_pint_exact_harm.inp 2.8526159182178231E-003 OK ( 0.12 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.13 sec) he32_only.inp -6.8432379611996024E-005 OK ( 45.12 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 41.53 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 42.98 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 38.09 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 40.74 sec) water-micro-helium.inp 1.0713489620190631E-003 OK ( 35.79 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 33.60 sec) w512_pint_nose.inp 9.5780711530209359 OK ( 1.88 sec) w512_pint_gle.inp -3.5646497002018962 OK ( 2.70 sec) w512_pint_pile.inp 0.86626194213328711 OK ( 4.38 sec) w512_pint_piglet.inp 74.121568533148206 OK ( 25.78 sec) w512_pint_qtb_fp0.inp 0.74500234404012788 OK ( 5.10 sec) w512_pint_qtb_fp1.inp 0.69230596409847500 OK ( 4.68 sec) w512_pint_qtb_fp1-1.restart 1.2482810107209232 OK ( 6.11 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.41 sec) he32_density.inp -6.8432379611996024E-005 OK ( 10.21 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 21.18 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 7.38 sec) water-in-helium-worm.inp -4.2331644539129559E-004 OK ( 19.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Pimd (5 of 218) done in 453.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw-cubic (118 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456314 OK ( 21.02 sec) H2O_DSD-BLYP.inp -76.445481876244202 OK ( 20.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-2 (99 of 218) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-1 (119 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.08 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 ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.11 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 ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.09 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.11 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.09 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 ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.08 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 ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.11 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 ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.10 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.12 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.09 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-excl-R (111 of 218) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-4 (120 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.08 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 ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.09 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 ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.07 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 ( 0.08 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.09 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.07 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.08 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.08 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.10 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 ( 0.07 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.10 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 ( 0.11 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_19-11-46/tests/Fist/regtest-excl-G (113 of 218) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-3 (121 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.01 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.47 sec) nh3-meta-ref.inp - OK ( 0.19 sec) nh3-meta-ref2.inp - OK ( 0.08 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.45 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.44 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.34 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.44 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.47 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.48 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.89 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.05 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.18 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.18 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.17 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.17 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.18 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.18 sec) loop.inp -0.110975214201E+01 OK ( 0.33 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.12 sec) cyhex.inp 0.334467445119E-01 OK ( 0.14 sec) cycbut.inp 0.146699955633E+00 OK ( 0.14 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.04 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.06 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.07 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.84 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.16 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.33 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.16 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.16 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.10 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.32 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.41 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.12 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.08 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.43 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.54 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.50 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.41 sec) H2O-meta-combine.inp 0.106173888277E-02 OK ( 0.12 sec) lewis.inp -25.423499443424987 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-4 (108 of 218) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-4 (122 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841393 OK ( 3.40 sec) H2O-meta.inp -17.16168353864566 OK ( 3.60 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.53 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 0.79 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 2.07 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 1.97 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.49 sec) H2O-tpss_new.inp -34.47564039699695 OK ( 1.26 sec) farming.inp - OK ( 4.32 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.32 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.97 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-2 (106 of 218) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/LIBTEST (123 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 22.41 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041276 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ps-implicit-2-3 (105 of 218) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-5-vib (124 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418610960209875 OK ( 22.86 sec) CH3_B2PLYP_allelec.inp -39.776989558289088 OK ( 19.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-3 (104 of 218) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-stress (125 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/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 ( 0.02 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 ( 0.02 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.05 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868843 OK ( 3.26 sec) Ru.inp -15.9518066199 OK ( 2.06 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.78 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 ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.02 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046116 OK ( 0.22 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 3762956.0624375385 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.53 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.12 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751516 OK ( 2.03 sec) C.inp -37.799871796427 OK ( 0.20 sec) C_ADMM.inp -37.758721798834 OK ( 0.18 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-2 (114 of 218) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-1 (126 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 5.13 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 7.44 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 6.70 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 4.59 sec) H2Om.inp -75.90112324269241 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-epr-1 (107 of 218) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-4 (127 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.14 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.28 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.18 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.63 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.30 sec) al2o3.inp -0.281494799779E+03 OK ( 0.67 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.29 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.33 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.25 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.31 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.29 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.13 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.20 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.20 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.04 sec) NaCl.inp -0.754271873807E+02 OK ( 0.52 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.46 sec) water_2_TS.inp -0.0007023080 OK ( 2.47 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.22 sec) argon.inp -0.0001787063 OK ( 1.67 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 ( 0.36 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.37 sec) agpt.inp -0.292077327941E+01 OK ( 0.46 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.07 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.02 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-3 (109 of 218) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-2 (128 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.58 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.44 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.58 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 0.84 sec) C4H10-qmmm-gauss-4.inp -14.20640099629933 OK ( 0.99 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 0.81 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 0.92 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 0.95 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.46 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.62 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.44 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.33 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.38 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 1.52 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.91 sec) constr.inp -28.2314151412 OK ( 2.53 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 0.99 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.70 sec) constr_hb_qm.inp -30.55019251857211 OK ( 1.72 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-3 (112 of 218) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.17 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.07 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.18 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.13 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.06 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-3 (121 of 218) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-5 (130 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-3 (129 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223328 OK ( 5.65 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401857 OK ( 2.12 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312673 OK ( 2.25 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702220 OK ( 5.98 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245474832 OK ( 2.07 sec) Li-hybrid-MCY3.inp -7.46323602712949 OK ( 9.15 sec) Ne-hybrid-MCY3.inp -128.86159937477510 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-3 (110 of 218) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-laplace-mp2 (131 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/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 ( 0.20 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 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 ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.08 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 ( 0.07 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.04 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.08 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.17 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-2 (128 of 218) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-1 (132 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 3.92 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522399 OK ( 3.64 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.36 sec) CH4-BP-CAUCHY.inp -8.07859057522399 OK ( 3.47 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.00 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.18 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347754 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-3 (117 of 218) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-3 (133 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.01 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.01 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 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 ( 0.01 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-5 (130 of 218) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-2 (134 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.22 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.13 sec) c_32_Ca7Ge.inp - OK ( 0.27 sec) c_32_causterite.inp - OK ( 0.15 sec) c_32_cferrite.inp - OK ( 0.59 sec) c_32_Cr23C6.inp - OK ( 0.47 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.12 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.29 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.15 sec) c_32_fluorite.inp - OK ( 0.19 sec) c_32_Ga4Ni3.inp - OK ( 0.21 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.31 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.19 sec) c_32_La2O3.inp - OK ( 0.08 sec) c_32_NaCl.inp - OK ( 0.20 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.15 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.17 sec) c_32_spinel.inp - OK ( 0.16 sec) c_32_UB12.inp - OK ( 0.16 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.12 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.05 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.01 sec) c_5_P84.inp - OK ( 0.29 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.11 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-4 (127 of 218) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-3 (135 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664196 OK ( 1.33 sec) c8_broy.inp -43.77621008751591 OK ( 1.54 sec) c8_broy_gop.inp -44.22132785405816 OK ( 2.67 sec) c8_broy_gapw.inp -41.31719460954825 OK ( 2.50 sec) c8_broy_gapw_gop.inp -41.82739236902299 OK ( 5.37 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 4.31 sec) c8_broy_elpa.inp -43.77621008751487 OK ( 1.37 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-4 (122 of 218) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-diag (136 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 7.04 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 17.61 sec) G0W0_OH_PBE.inp 11.65 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gw-cubic (118 of 218) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-2 (137 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.09 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 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 ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.28 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.90 sec) N3dye_vib_bfgs.inp 1503.826914 OK ( 3.28 sec) N3dye_vib_bfgs2.inp 1721.151832 OK ( 1.21 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.17 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.16 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.25 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.06 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-5-vib (124 of 218) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-3 (138 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155210264268447 OK ( 12.63 sec) H2O_B2PLYP.inp -76.418606876210717 OK ( 20.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-double-hybrid-1 (119 of 218) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-15 (139 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463640 OK ( 9.01 sec) H2O_ADMM_MP2.inp -17.275288074981709 OK ( 22.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-4 (120 of 218) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-2 (140 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.66 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.10 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.12 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.07 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.08 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.29 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.05 sec) c_17_Cu2Sb.inp - OK ( 0.03 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 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 ( 0.05 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.02 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 ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sym-1 (132 of 218) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-2 (141 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/LIBTEST test_01.inp - OK ( 3.83 sec) test_02.inp - OK ( 1.23 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.00 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 6.62 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.13 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.20 sec) dbcsr_types.inp - OK ( 0.19 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.29 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.33 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.27 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.31 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.28 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.15 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 3.55 sec) test_eri_mme_accuracy.inp - OK ( 0.97 sec) test_eri_mme_performance.inp - OK ( 3.55 sec) test_minimax.inp - OK ( 0.62 sec) test_shg_integrals_01.inp - OK ( 1.30 sec) test_shg_integrals_02.inp - OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/LIBTEST (123 of 218) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-2 (142 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 10.54 sec) ch3.inp 2.83902802E+01 OK ( 4.76 sec) ch4-admm.inp -7.10694744E+00 OK ( 9.39 sec) h2o.inp 1.26297507E+01 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hfx-stress (125 of 218) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/DFTB/regtest-nonscc (143 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290594 OK ( 7.72 sec) H2_tz2p_lri_diag.inp -1.05776908391661 OK ( 2.91 sec) H2_tz2p_lri_ot.inp -1.10263848157860 OK ( 2.72 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.34 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.35 sec) O2_debug_ints.inp - OK ( 2.39 sec) H2O_lri_stress.inp -17.14960221353800 OK ( 1.93 sec) H2O_lri_inv_autoselect.inp -17.14529622380540 OK ( 0.92 sec) H2O_lri_shg.inp -10.25090613732855 OK ( 1.07 sec) H2O_lri_molopt.inp -17.16068957850513 OK ( 10.69 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lrigpw (115 of 218) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289275 OK ( 5.84 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289275 OK ( 5.29 sec) CH3-BP-NONE.inp -7.36784986949233 OK ( 5.69 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 6.57 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-admm-1 (126 of 218) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-3 CO.inp -113.27555193628878 OK ( 2.93 sec) CO_xastpxhh.inp -103.60211898340788 OK ( 7.97 sec) CO_xastpval.inp -113.27555193676113 OK ( 0.66 sec) CO_xastpxhh_loclist.inp -89.94440214355339 OK ( 1.18 sec) CO_xes_core1homo0.inp -112.77416154443725 OK ( 3.42 sec) CO_xes_core0.5.inp -103.51266887220298 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-3 (129 of 218) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-4 (145 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-2 (144 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-5 (146 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.50 sec) HeH-cdft-newton-fd1.inp -2.432124885961270 OK ( 5.41 sec) HeH-cdft-md-newton-1-1.inp -2.438122049411203 OK ( 2.80 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477105 OK ( 3.62 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477445 OK ( 4.06 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301742 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-3 (133 of 218) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-shell-pol (147 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.27 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.19 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.13 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.22 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.13 sec) ethene.inp 0.300193181240E-02 OK ( 0.21 sec) butane.inp 0.465913117368E-01 OK ( 0.62 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.88 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.27 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.35 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.25 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.25 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.26 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.18 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.24 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.27 sec) h2po4.inp -0.793833783008E+01 OK ( 0.63 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.55 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.48 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.90 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.08 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.09 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_19-11-46/tests/Fist/regtest-1-2 (134 of 218) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-stress (148 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.80 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.30 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.80 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.78 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.83 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.90 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.50 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.79 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.42 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.25 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.62 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.50 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.66 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.80 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468031 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-2 (137 of 218) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hirshfeld (149 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148537351 OK ( 3.30 sec) si8_lsd_broy_wc_list.inp 992.1692767657 OK ( 3.60 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504131 OK ( 3.38 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.20 sec) c8_kerker.inp -44.11857062837850 OK ( 0.72 sec) c8_pmix.inp -43.56688833744322 OK ( 0.83 sec) c8_pmix_gapw.inp -41.11266625407768 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-6-3 (138 of 218) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.11 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.16 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.16 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.16 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.12 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.14 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.17 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.17 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452894E-02 OK ( 2.70 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 2.82 sec) mtd_test0_cuthill.inp -0.876148635122E-02 OK ( 2.40 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 3.00 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-15 (139 of 218) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-image (150 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509169301586 OK ( 0.30 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.21 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.43 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.43 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.78 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.87 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.75 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.33 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.38 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.25 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.66 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.73 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.83 sec) H2O-32-dftb-trs4.inp -32.574186155822048 OK ( 0.19 sec) H2O-32-dftb-ls-5.inp -65.156508930405806 OK ( 0.23 sec) H2O-32-dftb-ls-6.inp -65.156509169301586 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dm-ls-scf-2 (141 of 218) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.28 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.33 sec) H+.inp 0.016349647995117 OK ( 0.45 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.23 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632459 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.88 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.41 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.64 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.55 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.76 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.86 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 3.93 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.70 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.20 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.35 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-3 (135 of 218) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781798 OK ( 15.54 sec) RI_laplace_MP2_CH3.inp -7.261684323126703 OK ( 17.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ri-laplace-mp2 (131 of 218) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-meta (152 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-2 (153 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-4 (151 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.11 sec) ch2o-3.inp -5.81373413468792 OK ( 0.11 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 ( 0.05 sec) h2o-32_1.inp -131.08636939008770 OK ( 0.43 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.43 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.33 sec) h2o-32_4.inp -131.07520911521175 OK ( 1.84 sec) MoS.inp -2.99616182900092 OK ( 0.34 sec) n2.inp -4.86560729572791 OK ( 0.44 sec) s2.inp -4.83731808711857 OK ( 0.08 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.26 sec) h2o-32_atprop.inp -131.08636939008770 OK ( 0.48 sec) co2_1.inp -8.55586246566686 OK ( 0.04 sec) co2_2.inp -8.55586246566686 OK ( 0.04 sec) co2_3.inp -8.55586246566686 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.48 sec) si_kp2.inp - OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/DFTB/regtest-nonscc (143 of 218) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-1 (155 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine-2 (154 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599531168903 OK ( 9.08 sec) 2H2O_dpa_2.inp -34.38594666998560 OK ( 9.46 sec) 2H2O_dpa_3.inp -34.38555822973635 OK ( 9.78 sec) 2H2O_dpa_4.inp -34.32111646230144 OK ( 7.53 sec) 2H2O_dpa_5.inp -34.38555830568260 OK ( 13.31 sec) 2H2O_dpa_6.inp -34.32111652891826 OK ( 11.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lrigpw-2 (116 of 218) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-1 (156 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.42 sec) HeH-cdft-newton-fd1backward.inp -2.80099425674961 OK ( 1.36 sec) HeH-cdft-newton-fd2.inp -2.71319998291170 OK ( 1.65 sec) HeH-cdft-newton-fd1central.inp -2.76357313532947 OK ( 1.70 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852288012329 OK ( 4.52 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516491 OK ( 0.97 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811932451 OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-2 (142 of 218) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/DFTB/regtest (157 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-4 4ring1.inp -596.99320486872296 OK ( 1.47 sec) 4ring2.inp -596.99253722925107 OK ( 1.45 sec) 5ring1.inp -747.21035426292610 OK ( 1.73 sec) 5ring2.inp -747.21035426292610 OK ( 1.50 sec) 5ring3.inp -747.20965558441696 OK ( 1.30 sec) 6ring1.inp -896.90110401255129 OK ( 1.45 sec) 6ring2.inp -896.90118006227328 OK ( 1.35 sec) 6ring3.inp -896.90058084917609 OK ( 1.56 sec) 6ring4.inp -896.90057395769111 OK ( 1.56 sec) 6ring5.inp -896.90289274364727 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-4 (145 of 218) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 2.33 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728262 OK ( 3.72 sec) CH3-hybrid-handh-lsd.inp -39.50416074421336 OK ( 3.00 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535526 OK ( 3.04 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303174 OK ( 3.18 sec) NE-hybrid-HSE03-lda.inp -128.91384797313989 OK ( 3.19 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-2 (140 of 218) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-9 (158 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-gapw (159 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 1.85 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 1.65 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.27 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 4.41 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 4.96 sec) o2-gapw-uks-4.inp 0.766293E+03 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-5 (146 of 218) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-1 (160 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.25 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.26 sec) h2o_ot_lwdn_1.inp -17.09607220195589 OK ( 0.24 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.28 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.36 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.36 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.34 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.39 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.11 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.12 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.12 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.12 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.13 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.12 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.12 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.11 sec) no_ot_precond_2.inp -24.42342773825241 OK ( 0.16 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.16 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.18 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.14 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.19 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.19 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.18 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine-2 (154 of 218) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-4 (161 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429267935 OK ( 7.60 sec) input_shell.inp -178.836492432791971 OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-shell-pol (147 of 218) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-1 (162 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.33 sec) htest_2.inp -17.14603641576939 OK ( 0.33 sec) htest_3.inp -17.14603641576940 OK ( 0.40 sec) htest_4.inp -17.14603641576939 OK ( 0.34 sec) htest_5.inp -17.14603641576939 OK ( 0.33 sec) htest_6.inp -17.14603641576940 OK ( 0.53 sec) htest_7.inp -17.13771713040773 OK ( 0.43 sec) htest_8.inp -17.13771713040774 OK ( 0.42 sec) htest_9.inp -17.13771713040774 OK ( 0.60 sec) hlsd_1.inp -16.81101156919301 OK ( 0.66 sec) hlsd_2.inp -16.81101156919300 OK ( 0.92 sec) hlsd_3.inp -16.81101156919300 OK ( 0.65 sec) hlsd_4.inp -16.81101156919301 OK ( 0.61 sec) hlsd_5.inp -16.81101156919300 OK ( 0.81 sec) hlsd_6.inp -16.80070757657565 OK ( 0.85 sec) hlsd_7.inp -16.80070757657566 OK ( 0.82 sec) hlsd_8.inp -16.80070757657566 OK ( 1.07 sec) hlsd_9.inp -16.80070757657567 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hirshfeld (149 of 218) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.09 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.09 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.09 sec) epc_1.inp -4.07357205844602 OK ( 0.10 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.11 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 0.65 sec) fdeb_2.inp - OK ( 0.80 sec) fdeb_3.inp - OK ( 0.59 sec) fdeb_4.inp - OK ( 0.87 sec) fdeb_5.inp - OK ( 0.55 sec) fdeb_6.inp - OK ( 0.82 sec) fdeb_7.inp - OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/DFTB/regtest (157 of 218) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-14 (164 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-chi-1 (163 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.87 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.34 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.77 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.04 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-stress (148 of 218) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.09 sec) H2-vib_tc.inp -5.75148845 OK ( 4.11 sec) H2O-2.inp -17.14619644954590 OK ( 0.75 sec) H2O-3.inp -17.14553123459409 OK ( 0.77 sec) H2O-4.inp -17.14677584574921 OK ( 0.79 sec) ZrO.inp -62.20520122489679 OK ( 0.45 sec) Ar-12.inp -21.04251999575907 OK ( 0.72 sec) Ar-13.inp -21.12624107439710 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-2-1 (155 of 218) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.23 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.35 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.26 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 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 ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.25 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.35 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.08 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.25 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.59 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.51 sec) sod.inp 0.119421504330E+02 OK ( 0.14 sec) sod2.inp 0.119421504330E+02 OK ( 0.14 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.80 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.77 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.06 sec) H2O-ST_debug.inp 0.0000019832 OK ( 4.01 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.22 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.21 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.04 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.33 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-2 (144 of 218) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-10 (165 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-1 (167 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine (166 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.14 sec) pot_input.inp 0.427871243040E-01 OK ( 0.03 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.10 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.06 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.70 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.57 sec) argon.inp -0.211229963864E+00 OK ( 0.35 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.34 sec) water_1.inp 0.374760458659E-02 OK ( 0.70 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.08 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.08 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.07 sec) water_2.inp 0.268336530288E-02 OK ( 0.54 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-1-1 (162 of 218) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 16.48 sec) acid_water_meta.inp -79.84585655592822 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-meta (152 of 218) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-1 (169 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest_2 (168 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 4.18 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 4.21 sec) Cu-H2-qmmm-image-2.inp -1.15440438006383 OK ( 4.09 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 7.29 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-image (150 of 218) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 10.28 sec) H2O-02.inp -17.157097357547681 OK ( 11.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-2 (153 of 218) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-2 (170 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728121 OK ( 1.91 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.10 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 5.89 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-gapw (159 of 218) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.45 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.71 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.63 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.69 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.69 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.18 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.02 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 ( 0.02 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 ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-14 (164 of 218) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-md-lgvregion (172 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260900 OK ( 3.14 sec) 2gly_IT-NEB-CV.inp -1.78745287504024 OK ( 3.66 sec) 2gly_IT-NEB-CV-res.inp -1.79824935413057 OK ( 1.00 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294907808 OK ( 7.36 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84474550592466 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-4 (151 of 218) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.43 sec) HeH-cdft-secant.inp -2.43380161366971 OK ( 2.22 sec) HeH-cdft-broyden-bt1.inp -2.43247404298101 OK ( 3.63 sec) HeH-cdft-broyden-bt2.inp -2.43226496743064 OK ( 3.48 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787469100 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-4-1 (160 of 218) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-8 (174 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-2 (175 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 17.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gpw-9 (158 of 218) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-2-erf (171 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-eda (176 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-2-swave (173 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094253 OK ( 2.28 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.23 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.77 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.32 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.30 sec) dftd3src1.inp -0.02610167828267 OK ( 5.04 sec) dftd3src2.inp -0.01190472609911 OK ( 9.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-dft-vdw-corr-1 (156 of 218) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.05 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.08 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.06 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.10 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.11 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.06 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.46 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.41 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.46 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.44 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.81 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.77 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.77 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.14 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.54 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.63 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-10 (165 of 218) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-gauss (177 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-3 (178 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 1.87 sec) crys_per_qmmm_anal.inp -0.03306937241377 OK ( 2.04 sec) crys_per_qmmm_spln.inp -0.03306936676708 OK ( 2.12 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.32 sec) acn-qmmm-re.inp -14.78512402427666 OK ( 0.60 sec) acn-conn-1.inp -291.98859623982526 OK ( 2.24 sec) wat_nacl.inp -16.691503876219254 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-4 (161 of 218) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668712 OK ( 1.57 sec) water-cdft-1.inp 7.980507208154 OK ( 0.31 sec) water-cdft-2.inp 7.980507208154 OK ( 0.35 sec) water-cdft-3.inp 7.980507208154 OK ( 0.34 sec) water-cdft-4.inp 7.980507208154 OK ( 0.37 sec) water-cdft-5.inp 7.980507208154 OK ( 0.34 sec) water-cdft-6.inp 7.980507208154 OK ( 0.34 sec) water-cdft-9.inp 9.993315307080 OK ( 4.35 sec) water-cdft-7.inp 7.895327942825 OK ( 0.32 sec) water-cdft-8.inp 7.980463707323 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-1 (167 of 218) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-1-vib (180 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-epr-2 (179 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.14 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.21 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 3.95 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-chi-1 (163 of 218) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-all-electron (181 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.72 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 0.77 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.89 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 0.88 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.36 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.26 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.48 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.44 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine (166 of 218) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-1 (182 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-gauss (177 of 218) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FARMING/regtest-1 (183 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.45 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.60 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.48 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.48 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.37 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.53 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.43 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.50 sec) Si_tersoff_qmmm.inp -3418.06809308960601 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/SE/regtest_2 (168 of 218) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-1 (184 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-2-erf (171 of 218) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.18 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743674 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-2-swave (173 of 218) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-9 (185 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine-3 (186 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.11 sec) langevin_regions-2.inp -34.29677997265437 OK ( 1.04 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.05 sec) langevin_regions-4.inp -34.28727275621164 OK ( 1.10 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.58 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.52 sec) langevin_regions-7.inp -34.37404052082775 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-md-lgvregion (172 of 218) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.53 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.35 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.40 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.30 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.34 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.30 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.37 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.53 sec) HeH-cdft-5.inp 0.1451730892956 OK ( 0.73 sec) HeH-cdft-6.inp 0.1451730892954 OK ( 0.74 sec) HeH-cdft-7.inp 0.1451730892954 OK ( 0.75 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-2 (175 of 218) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-as (188 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-11 (187 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 5.78 sec) Li.inp -7.442887463667674 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mp2-1 (169 of 218) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-1 (189 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.23 sec) NO2-ROKS.inp -203.77833570926902 OK ( 2.60 sec) C-levelshift.inp -37.44694658478223 OK ( 1.32 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.18 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-gapw-2 (170 of 218) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.52 sec) farming-2.inp - OK ( 0.48 sec) farming-3.inp - OK ( 0.49 sec) farming-4.inp - OK ( 0.52 sec) farming-5.inp - OK ( 0.55 sec) farming-6.inp - OK ( 0.44 sec) farming-7.inp - OK ( 0.49 sec) farming-8.inp - OK ( 0.40 sec) farming-9.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FARMING/regtest-1 (183 of 218) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-13 (190 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641211 OK ( 10.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-almo-eda (176 of 218) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880667 OK ( 1.31 sec) wfn_ex2.inp -636.12635360967909 OK ( 1.34 sec) wfn_ex3.inp -636.12635356503517 OK ( 1.37 sec) wfn_ex4.inp -636.12635359101091 OK ( 1.41 sec) H2O-4.inp -636.04298707894066 OK ( 2.28 sec) LiH.inp 1.045281E+01 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-3 (178 of 218) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-3-1 (193 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-3 (191 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-2 (192 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.43 sec) G87_2.inp -0.145433971013E+01 OK ( 2.25 sec) G96.inp -0.136974966200E+01 OK ( 2.40 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.51 sec) water.inp -0.217671791223E-04 OK ( 0.57 sec) water_vel.inp 0.326955141887E-03 OK ( 0.59 sec) water_2.inp 0.210987116850E-02 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-8 (174 of 218) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mom-1 (194 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 4.98 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.00 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-epr-2 (179 of 218) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-1 (195 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-9 (185 of 218) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.32 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 0.35 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231910 OK ( 0.68 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231910 OK ( 0.64 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.22 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.22 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.33 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.36 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.12 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.11 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.14 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-refine-3 (186 of 218) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kind (196 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-3 (197 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-11 (187 of 218) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 2.28 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104164 OK ( 2.63 sec) H2O-hybrid-pbe0.inp -76.31995335312671 OK ( 2.56 sec) H2O-hybrid-b3lyp.inp -76.37338940401857 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-hybrid-1 (182 of 218) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/optimize_input/regtest-1 (198 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.56 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.46 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-all-electron (181 of 218) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-properties/resp (200 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-spin-spin-1 (199 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.08 sec) driver.inp 0.1072347063760515E+03 OK ( 0.25 sec) driver-restart.inp 0.1076965059321605E+03 OK ( 0.53 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/optimize_input/regtest-1 (198 of 218) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-2 (201 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.77 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.52 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.40 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.44 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-pao-3 (197 of 218) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-1 (202 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.41 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.73 sec) H2-rtp.inp -0.90223968349591 OK ( 0.81 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.08 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.81 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-rtp-1 (189 of 218) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775161 OK ( 0.99 sec) 2gly_CI-NEB.inp -0.18925537289879 OK ( 0.98 sec) 2gly_EB-NEB.inp 49.32408422891255 OK ( 0.93 sec) 2gly_IT-NEB.inp 0.38518828458706 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-1 (195 of 218) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-field (203 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.37 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 1.99 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.05 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575491 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-3-1 (193 of 218) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-optbas (205 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-3 (204 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.20 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 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 ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-13 (190 of 218) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383607203 OK ( 1.08 sec) 2gly_DIIS-NEB.inp -2.62726002521100 OK ( 1.06 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 0.83 sec) 2gly_DIIS-SD-2.inp -1.06490775790856 OK ( 0.79 sec) 2gly_DIIS-DNEB.inp -1.91989337360662 OK ( 1.04 sec) 2gly_DIIS-SM.inp 1.75820641299328 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-2 (192 of 218) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-linearscaling (206 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.66 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.64 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.65 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.67 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 0.78 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.65 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-mom-1 (194 of 218) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SWARM/regtest-glbopt-1 (207 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.94 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.03 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-3 (191 of 218) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 0.92 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 0.94 sec) vib-mixed.inp 2160.694012 OK ( 2.71 sec) dip-mixed.inp -17.248506334900554 OK ( 0.63 sec) vib-int-mixed.inp 2284.491113 OK ( 10.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-ot-1-vib (180 of 218) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-field efield.inp - OK ( 0.14 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_19-11-46/tests/Fist/regtest-field (203 of 218) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/TAMC/regtest (208 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS (209 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-polar (211 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-3 (210 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555838 OK ( 0.31 sec) H-0.inp -0.319258384771667 OK ( 0.05 sec) H2-0.inp -0.993280881213762 OK ( 0.11 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SE/regtest-3-1 (202 of 218) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.54 sec) CH3OH_periodic.inp 2.456029 OK ( 0.35 sec) graphite.inp -1.073313 OK ( 1.04 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.36 sec) graphite_REPEAT.inp 0.006058 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-properties/resp (200 of 218) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.85 sec) be.inp -14.49107600944466 OK ( 7.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-as (188 of 218) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-lrigpw (213 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lsroks (212 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.65 sec) ch4-gapw-issc-2.inp 0.1124123675275495E+01 OK ( 0.74 sec) no-gapw-issc-1.inp 0.2411285288128503E+03 OK ( 0.76 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.35 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.51 sec) he-polar-1.inp 0.136258E+02 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-spin-spin-1 (199 of 218) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-2 (214 of 218) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-fftw (215 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kind ch2o_1.inp -22.56644338703071 OK ( 0.45 sec) ch2o_2.inp -22.56644338703071 OK ( 0.54 sec) ch2o_3.inp -59.93603129436722 OK ( 0.54 sec) ch2o_4.inp -59.93603129436772 OK ( 0.54 sec) ch2o_5.inp -22.56644338703071 OK ( 0.55 sec) ch2o_6.inp -59.93603129436769 OK ( 0.55 sec) ch2o_7.inp -22.56644338703071 OK ( 0.51 sec) ch2o_8.inp -22.56644338703079 OK ( 0.48 sec) ch2o_9.inp -22.56644338703070 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-kind (196 of 218) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-quip (216 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/Fist/regtest-quip (216 of 218) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/ATOM/regtest-libxc (217 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.51 sec) w3-filter.inp -51.14051793380914 OK ( 0.77 sec) w3-filter-2.inp -78.30555080270771 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-linearscaling (206 of 218) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664269 OK ( 0.59 sec) 2gly_IT-NEB-res.inp 0.38518828458706 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/NEB/regtest-3 (210 of 218) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sto (218 of 218) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/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_19-11-46/tests/ATOM/regtest-libxc (217 of 218) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.24 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.18 sec) LJ10_mincrawl_1.inp -0.28422288E-01 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/SWARM/regtest-glbopt-1 (207 of 218) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-fftw (215 of 218) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095960 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QMMM/QS/regtest-lrigpw (213 of 218) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845320 OK ( 0.91 sec) opt-1.inp -.46916008E+03 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-optbas (205 of 218) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-lsroks (212 of 218) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.43 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.98 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-1 (184 of 218) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/TAMC/regtest dimer.inp -31.336010791587228 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/TAMC/regtest (208 of 218) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-2 (214 of 218) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.87 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-nmr-2 (201 of 218) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.13 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/FE/regtest-3 (204 of 218) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sto H2O_t1.inp -75.65968909945018 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-sto (218 of 218) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS C.inp -5.33863059845551 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS (209 of 218) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 1.93 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 1.96 sec) He2-cdft-diag-2.inp -4.526329530761157 OK ( 2.05 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 1.15 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.30 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.32 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 1.42 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.54 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.43 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112540034 OK ( 1.98 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417696850 OK ( 1.84 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790108907 OK ( 1.49 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520929 OK ( 12.59 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492489 OK ( 10.94 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075429400 OK ( 14.90 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177159 OK ( 10.78 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401479 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-cdft-diag (136 of 218) done in 77.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.41 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.17 sec) H2O_md_polar.inp 0.63549 OK ( 11.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/tests/QS/regtest-polar (211 of 218) done in 15.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/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_19-11-46/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-11-46 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 3030 Number of NEW tests 0 Total number of tests 3031 GREPME 0 1 3030 0 3031 X Summary: correct: 3030 / 3031; wrong: 1; 10min Status: FAILED -------------------------------------------------------------------------- Regtest took 578.00 seconds. -------------------------------------------------------------------------- Sun Feb 17 19:21:23 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-02-17 19:21:23+00:00