StartDate: 2020-09-19 22:50:55+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-ssmp... success :-) #################### Running Image cp2k-ssmp #################### ========== Fetching Git Commit ========== CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/precommit rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/ssmp/TEST-* rm -rf /workspace/cp2k/regtesting/local/ssmp/LAST-* rm -rf /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== 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 Sat 19 Sep 2020 11:01:49 PM UTC configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Check floating point exceptions in grid_collocate_replay --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 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 115564 115564 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-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__PLUMED2 -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/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-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.1/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' LIBS = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 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 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 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 python3 --version Python 3.8.2 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc17 (Development Version) ---------------------------- 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-2020-09-19_23-01-49/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 (0x00007ffcd597a000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f6d20984000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumed.so (0x00007f6d2097b000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f6d2096f000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f6d2079a000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f6d2077e000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f6d2075b000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f6d20539000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f6d20531000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f6d1f9b2000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f6d1f6f9000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6d1f5aa000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f6d1f569000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f6d1f54f000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f6d1f506000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f6d1f312000) /lib64/ld-linux-x86-64.so.2 (0x00007f6d209d5000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumedKernel.so (0x00007f6d1eb21000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f6d1eafd000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f6d1e7f4000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f6d1e7e7000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm plumed2 spglib Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 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 TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/test/UNIT/parallel_rng_types_unittest (1 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/UNIT/parallel_rng_types_unittest (1 of 255) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/test/UNIT/libcp2k_unittest (2 of 255) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/test/UNIT/grid_collocate_unittest (3 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-corr_dipm (4 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-gapw (5 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/UNIT/libcp2k_unittest (2 of 255) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/UNIT/grid_collocate_unittest (3 of 255) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rs-dhft (6 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sos-mp2-lr (7 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rpa-lr (8 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-lr (9 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-xastdp (10 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-negf (11 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-negf-fft (12 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa-axk (13 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa-rse (14 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-hirshfeld (15 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-embed (16 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pod (17 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-1 (18 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-2 (19 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615062 OK ( 1.63 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.50 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.47 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.38 sec) HeH-cdft-3.inp 1.197176182551 OK ( 0.54 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-hirshfeld (15 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-3 (20 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144254 OK ( 6.30 sec) H2O-srLDAlrMP2.inp -14.953293495364512 OK ( 9.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rs-dhft (6 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-diag (21 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774929 OK ( 12.62 sec) Cubic_RPA_RSE_H2.inp -1.174785704119248 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa-rse (14 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-1 (22 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660490 OK ( 13.00 sec) H2O-sos-mp2-lr.inp -16.861066997406546 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sos-mp2-lr (7 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-2 (23 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.91 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 21.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-corr_dipm (4 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-3 (24 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261977 OK ( 6.88 sec) H2O-mp2-gpw-lr.inp -16.964068900722367 OK ( 5.09 sec) H2O-ri-mp2-lr.inp -16.861821881784508 OK ( 10.40 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031796 OK ( 15.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-lr (9 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-4 (25 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-negf li_chain.inp - OK ( 52.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-negf (11 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-5 (26 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621232 OK ( 9.33 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017385 OK ( 5.21 sec) H2O-rpa-axk-lr.inp -16.840956522845588 OK ( 19.48 sec) H2O-rpa-cubic-lr.inp -16.867724875642196 OK ( 12.70 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752216 OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rpa-lr (8 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-debug (27 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.41 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.36 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.53 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.78 sec) H2O-32-xtb-ls-5.inp -92.315984900840107 OK ( 0.76 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.79 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 0.79 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 0.78 sec) H2O-xtb-tc2-1.inp -92.315984177511325 OK ( 0.76 sec) H2O-xtb-tc2-2.inp -92.315984177511098 OK ( 0.73 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.41 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.47 sec) h2o_vib.inp 1465.675518 OK ( 3.26 sec) tmol.inp -41.908538858132445 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-4 (25 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-strong (28 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 58.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-negf-fft (12 of 255) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-5 (29 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.40 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.40 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.78 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.50 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-debug (27 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Pimd/regtest-1 (30 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411398918 OK ( 34.01 sec) RPA_AXK_H2O_svd.inp -17.230359328506882 OK ( 33.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa-axk (13 of 255) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Pimd/regtest-2 (31 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.85 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.46 sec) H2O-field.inp - OK ( 7.16 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.84 sec) HF-field.inp -5.62817044142138 OK ( 2.01 sec) HF-field-gopt.inp -5.66007154533769 OK ( 0.78 sec) HF-field-debug.inp - OK ( 11.87 sec) HF-dfilter-debug.inp - OK ( 6.29 sec) HF-dfield-gopt.inp -5.66113975857425 OK ( 2.66 sec) HF-dfield.inp -5.66099020966660 OK ( 1.03 sec) HF-dfield-debug.inp - OK ( 6.53 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.17 sec) HF-loc-field-gopt.inp -5.66976248277396 OK ( 1.08 sec) HF-loc-field-debug.inp - OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-2 (23 of 255) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-grad (32 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.17 sec) h2o_rtp.inp -5.76549019124210 OK ( 6.56 sec) h2o_emd.inp -5.76683221354592 OK ( 3.46 sec) si8_wan.inp -14.36403406802527 OK ( 2.29 sec) si_kp.inp -14.75266668155258 OK ( 3.99 sec) tmol.inp -41.90853885813244 OK ( 0.82 sec) ch2o.inp -7.84456570305607 OK ( 0.22 sec) ch2o_print.inp -7.84456570305607 OK ( 0.32 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.97 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.18 sec) ch2o_loc.inp -13.55045387785729 OK ( 1.41 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.99 sec) si_print.inp -14.75266668154360 OK ( 3.84 sec) si_band.inp -14.75266668154360 OK ( 2.76 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.25 sec) graphite-stm.inp -7.91352193418847 OK ( 12.64 sec) si_dos.inp -14.75266668154360 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-3 (24 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-2 (33 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.95 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 1.98 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 3.88 sec) He2H-cdft-state-2a.inp 1.994632273718 OK ( 3.25 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.50 sec) He2H-mixed-cdft-1.inp -6.84813719594161 OK ( 1.31 sec) He2H-mixed-cdft-2.inp -7.90368524041003 OK ( 1.41 sec) He2H-mixed-cdft-3.inp -5.78009324695109 OK ( 1.06 sec) He2H-mixed-cdft-4.inp -6.73674733949237 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-5 (29 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-2 (34 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 42.97 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 40.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-3 (20 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-2 (35 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.15 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.40 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.41 sec) ch2o_smear.inp -7.19650182424156 OK ( 2.05 sec) tmol.inp -41.90853885813244 OK ( 0.59 sec) h2.inp -1.03458111733093 OK ( 0.37 sec) h2_kab.inp -0.99816595710837 OK ( 0.26 sec) h2o-md.inp -185.14802701162753 OK ( 13.04 sec) h2o_str.inp -5.76547341028039 OK ( 4.40 sec) h2o-atprop.inp -185.16704903779572 OK ( 15.58 sec) h2o-atprop0.inp -187.45499307089042 OK ( 2.30 sec) si_geo.inp -14.55678348978412 OK ( 2.55 sec) si_kp.inp -14.75431646565682 OK ( 31.51 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-1 (22 of 255) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-3 (36 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716547 OK ( 12.81 sec) bn.inp -50.599959228811827 OK ( 18.55 sec) BNH2-sheet.inp -13.641848377424139 OK ( 17.00 sec) FH-chain.strong.inp -98.638850796748216 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-strong (28 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-p-efield (37 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846776 OK ( 2.58 sec) He2-cdft-diag-1.inp -4.526329437291764 OK ( 3.16 sec) He2-cdft-diag-2.inp -4.526329530761112 OK ( 3.01 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 1.37 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.50 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 1.54 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 1.38 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.58 sec) He2-mixed-cdft-diag-7.inp 535.869873289159 OK ( 1.50 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112371215 OK ( 2.19 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417521386 OK ( 2.31 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790134445 OK ( 1.56 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521471 OK ( 15.30 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493589 OK ( 11.71 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420226 OK ( 15.98 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177599 OK ( 15.13 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401308 OK ( 8.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-diag (21 of 255) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-stress (38 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 11.87 sec) h2o_polar.inp 0.164538039002E+02 OK ( 17.48 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.95 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 11.87 sec) h2o_gga.inp 0.163373158130E+02 OK ( 33.76 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 35.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-1 (18 of 255) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa (39 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918435 OK ( 8.45 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918429 OK ( 9.50 sec) CH3-BP-CAUCHY.inp -7.34857884918433 OK ( 10.11 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959377 OK ( 5.61 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 13.81 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 3.82 sec) O2-triplet-ADMMS.inp -31.32005439284540 OK ( 30.54 sec) MD-1.inp -8.05212222523897 OK ( 21.86 sec) H2-geo-ALL.inp -1.15560300364874 OK ( 14.37 sec) MD-2-ALL.inp -8.05318571883486 OK ( 16.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-gapw (5 of 255) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kg (40 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 16.52 sec) hellium-pbe-4A.inp -4.96152027219933 OK ( 34.24 sec) hellium-pbe-5A.inp -4.96149931110921 OK ( 22.50 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 16.81 sec) furane-pbe-4A.inp -80.83277823390860 OK ( 44.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pod (17 of 255) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ec (41 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.04 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.59 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.86 sec) H2O-B3LYP-full-restart.inp - OK ( 1.42 sec) CO-PBE0.inp 519.471902 OK ( 7.97 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 16.39 sec) H2O-32-ot_solver.inp 500.422869 OK ( 22.73 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.25 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.43 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.18 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 3.72 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 3.93 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 21.75 sec) CH3-PBE-uks.inp 265.243341 OK ( 23.25 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 3.79 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-xastdp (10 of 255) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-4 (42 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 32.08 sec) ice.inp -46.31849039724643 OK ( 11.63 sec) ice2.inp -46.30633640910418 OK ( 29.81 sec) Ru_geo.inp -7.01246011344013 OK ( 17.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/xTB/regtest-5 (26 of 255) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-8 (43 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331241091E+02 OK ( 40.35 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 40.04 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 16.28 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 46.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-debug-2 (19 of 255) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-3 (44 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.71 sec) ch2o_t2.inp 0.241502E+00 OK ( 19.27 sec) ch2o_t3.inp 0.182932E+00 OK ( 9.09 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-3 (36 of 255) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-3 (45 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545759E-01 OK ( 5.63 sec) H2O_stress_numdiag_mme.inp 7.69447591E-02 OK ( 9.17 sec) H2_stress_num.inp -3.92969742E+00 OK ( 16.57 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 9.80 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 14.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-stress (38 of 255) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-5 (46 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454221 OK ( 13.08 sec) H2O_grad_gpw.inp -16.990049478048942 OK ( 13.70 sec) H2_H2_no_freeHFX.inp -2.307711033963781 OK ( 7.52 sec) O2_dyn.inp -31.519148246528545 OK ( 8.83 sec) O2_dyn_mme.inp 0.50585576 OK ( 14.99 sec) CH_dyn_screen.inp -5.700371305320183 OK ( 10.20 sec) MOM_MP2_geoopt.inp -13.969021686006808 OK ( 11.79 sec) H2O_MD_mme.inp -17.056807611793953 OK ( 16.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-grad (32 of 255) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx (47 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 13.23 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110588 OK ( 15.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-3 (45 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-2 (48 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.11 sec) H2O-sl.inp -16.68704759379986 OK ( 1.74 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 1.38 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.79 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 1.39 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-2 (48 of 255) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-7-1 (49 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375813 OK ( 9.02 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243941 OK ( 7.52 sec) RI_RPA_CH3.inp -7.415612316027775 OK ( 10.57 sec) RI_RPA_H2O_SYRK.inp -17.145691221375813 OK ( 8.66 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 3.49 sec) RI_RPA_H2O_minimax.inp -17.145691263471015 OK ( 8.34 sec) RI_RPA_H2O_PBE0.inp -17.122863632433326 OK ( 7.87 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055277 OK ( 11.29 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743948 OK ( 4.13 sec) RI_RPA_H2O_svd.inp -17.145632690184616 OK ( 8.67 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845689 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-rpa (39 of 255) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mom-2 (50 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385556321 OK ( 16.83 sec) H2O_H2_pbe_mp2.inp -18.317851247003560 OK ( 23.32 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684017553 OK ( 7.74 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805931594 OK ( 54.18 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711875 OK ( 7.72 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558139 OK ( 7.60 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 13.13 sec) H2O_H2_pbe_grid.inp -18.324624975505284 OK ( 15.13 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387240 OK ( 5.95 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378162 OK ( 5.89 sec) H_H_given_embed.inp -0.490806789474781 OK ( 2.25 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765576 OK ( 27.37 sec) H2O_H2_pbe_FAB.inp -18.382658543408773 OK ( 21.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-embed (16 of 255) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw (51 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kg H2_MD.inp -3.154884332197021 OK ( 12.13 sec) H2_MD-2.inp -3.154887188833171 OK ( 9.34 sec) H2_MD-3.inp -2.128219439051509 OK ( 6.77 sec) H2-libxc.inp -3.045353063882921 OK ( 0.60 sec) H2-libxc-ot.inp -3.045353063674084 OK ( 2.09 sec) H2-libxc-diag.inp -3.045353063886825 OK ( 1.30 sec) geo-phase-1.inp -2.229629660712436 OK ( 14.30 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444323 OK ( 0.84 sec) H2_KG-2.inp -3.226998432798279 OK ( 2.96 sec) H2_H2O-xcLC.inp -18.143825548681043 OK ( 1.34 sec) H2_H2O-xcLLP.inp -18.143534965542106 OK ( 1.27 sec) H2_H2O-xcPW86.inp -18.143043341041889 OK ( 1.38 sec) H2_H2O-xcPW91.inp -18.142668217740258 OK ( 1.39 sec) H2_H2O-xcT92.inp -18.143724635395152 OK ( 1.34 sec) H2_H2O_ks.inp -18.130229623675433 OK ( 4.36 sec) H2_H2O_lsks.inp -18.130225855669224 OK ( 3.35 sec) H2-none.inp -3.359679853737854 OK ( 1.87 sec) H2_H2O-vdW.inp -18.149003391709414 OK ( 1.55 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.14 sec) H2_H2O-kglri.inp -18.315743062904055 OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kg (40 of 255) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rel (52 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153569 OK ( 1.48 sec) H2_H2O_ec.inp -18.464108628179282 OK ( 2.81 sec) H2_H2O_ecprim.inp -18.407102543305840 OK ( 2.72 sec) 2H2O_ecmao.inp -34.083890171069811 OK ( 11.14 sec) 2H2O_ecmao2.inp -34.502458683343043 OK ( 58.03 sec) H2O_ec.inp -17.262953794247281 OK ( 2.03 sec) HF_ec_dipole.inp -24.891706036835366 OK ( 5.59 sec) HF_ec_field.inp -24.890870603139494 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ec (41 of 255) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-qps (53 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328111 OK ( 1.61 sec) H2O_pao_exp.inp -17.202700832967242 OK ( 6.48 sec) H2O_pao_fock.inp -17.202700809207663 OK ( 14.18 sec) H2O_pao_rotinv.inp -17.202692125284955 OK ( 43.40 sec) H2O_pao_eq_prim.inp -17.202700829853743 OK ( 0.71 sec) H2O_pao_gth.inp -17.202684748189931 OK ( 18.22 sec) H2O_pao_exp_cluster.inp -17.202700830166098 OK ( 0.86 sec) H2O_pao_exp_cluster_sp.inp -17.202699556576828 OK ( 0.72 sec) H2O_pao_exp_sp.inp -17.202700688047287 OK ( 0.67 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.18 sec) H2O_pao_exp_hybrid.inp -17.202700830086066 OK ( 3.36 sec) H2O_pao_fock_hybrid.inp -17.202700806800443 OK ( 5.07 sec) H2O_pao_rotinv_hybrid.inp -17.202694072108816 OK ( 14.91 sec) H2O_pao_gth_hybrid.inp -17.202681595946526 OK ( 2.14 sec) H2O_ref2.inp -17.202822380855665 OK ( 1.48 sec) H2O_pao_rotinv_restart.inp -17.202811345580912 OK ( 1.54 sec) H2O_pao_check_grad.inp - OK ( 9.19 sec) H2O_pao_mixing.inp -17.204697953018258 OK ( 12.50 sec) H2O_pao_minimal.inp -17.140031230470623 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-2 (34 of 255) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-1 (54 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 24.35 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 21.84 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 34.09 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 22.53 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.76 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 20.30 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 15.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-2 (35 of 255) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-1 (55 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861063 OK ( 2.77 sec) H2O-field-gopt-lsd.inp -16.84348812829933 OK ( 4.51 sec) H2O-field.inp -15.90320150373296 OK ( 0.59 sec) H2O-field-lsd.inp -15.92914916395192 OK ( 1.42 sec) HF-field.inp -24.70767796237117 OK ( 6.62 sec) HF-field-gopt.inp -24.70292863028978 OK ( 16.75 sec) HF-field-debug.inp - OK ( 29.21 sec) HF-dfilter-debug.inp - OK ( 14.05 sec) HF-dfield-gopt.inp -24.70417205608782 OK ( 11.57 sec) HF-dfield.inp -24.70404339826424 OK ( 5.97 sec) HF-dfield-debug.inp - OK ( 22.73 sec) HF-loc-field.inp -24.70412191165763 OK ( 6.24 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 18.60 sec) HF-loc-field-debug.inp - OK ( 14.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-p-efield (37 of 255) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-3 (56 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564001 OK ( 3.55 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855240 OK ( 4.75 sec) evGW_H2O_PBE.inp -17.052437673828940 OK ( 4.07 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859594823 OK ( 7.34 sec) evGW_OH_PBE.inp -16.414920515678400 OK ( 6.38 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185074994 OK ( 3.16 sec) G0W0_H2O_PBE_periodic.inp -17.144843116469811 OK ( 8.60 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.32 sec) evGW_OH_PBE_svd.inp -16.452864482273622 OK ( 5.85 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028670999733 OK ( 3.52 sec) scGW0_H2O_PBE.inp -17.118441200805222 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw (51 of 255) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-slab (57 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 12.95 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606964 OK ( 15.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-1 (54 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-pseudo (58 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.28 sec) hcn_ts_r.inp 0.0841824085 OK ( 4.09 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.75 sec) hcn_ts_fix_e.inp -0.0641024917 OK ( 8.73 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.39 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.44 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.32 sec) hcn_md.inp -16.50121471895417 OK ( 5.13 sec) hcn_meta_coord.inp -16.65113632013787 OK ( 5.61 sec) hcn_meta_chaincoord.inp -16.64019903493709 OK ( 5.65 sec) hcn_meta_chaincoord_kind.inp -16.64019903493709 OK ( 5.72 sec) H2O_meta_pop.inp -17.15519745972220 OK ( 5.79 sec) H2O_meta_langevin.inp -17.16840563199264 OK ( 7.57 sec) Au13ico_mtd.inp -433.32355790138286 OK ( 17.92 sec) Au12_rmsd_AB_mtd.inp -397.79481882168290 OK ( 12.27 sec) Au12_rmsd_A_mtd.inp -397.77606915972456 OK ( 11.93 sec) H2O-tpss_lsd.inp -34.34058398103669 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-3 (44 of 255) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-scc (59 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.07 sec) H2O-6.inp -17.14603641519601 OK ( 0.43 sec) H2-geo-1.inp -0.58531808517072 OK ( 0.78 sec) H2-geo-2.inp -1.12365243716355 OK ( 2.56 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.27 sec) H2-geo-4.inp -1.09108573600840 OK ( 6.29 sec) H2-geo-5.inp -1.15154865140326 OK ( 14.00 sec) Cu.inp -64.51883502594852 OK ( 1.30 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.78 sec) H2O-debug-2.inp -16.00183627257294 OK ( 1.42 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.89 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.98 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.80 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.07 sec) H2O-debug-7.inp -34.01122049555119 OK ( 9.90 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.10 sec) test-pdb.inp -115.77996962552348 OK ( 2.98 sec) H2O+SC.inp - OK ( 1.70 sec) spin_restraint.inp -4.63868802467581 OK ( 2.25 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.39 sec) H2O-meta_hydro.inp -77.65379785769254 OK ( 4.67 sec) H2O-7.inp -17.14737299451046 OK ( 1.65 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 1.13 sec) H2O_wavelet_free2.inp -16.58217277110849 OK ( 1.32 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 1.06 sec) NO2-EFG-1.inp 0.2895206349766788E+00 OK ( 0.92 sec) H2O-8.inp -16.99998002341538 OK ( 1.11 sec) H2O-9.inp -17.16151288983760 OK ( 5.63 sec) H.inp -0.40345508311902 OK ( 0.92 sec) basis_none_1.inp -17.10569678759858 OK ( 13.91 sec) basis_none_2.inp -17.11076726695856 OK ( 10.94 sec) cell-1.inp -21.0495583581 OK ( 0.88 sec) cell-2.inp -21.0496558677 OK ( 0.78 sec) He3_multi_ddapc.inp -7.33496693624915 OK ( 1.53 sec) N.inp -9.66927782045850 OK ( 0.68 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.65 sec) h2o-otdiag.inp -17.09951347030617 OK ( 1.95 sec) h2o-diag.inp -16.10105776251689 OK ( 0.38 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.92 sec) h2o-otdiag-lsd.inp -12.43939517338358 OK ( 2.42 sec) H2O-extpot.inp -17.140002715569310 OK ( 5.70 sec) H-extpot.inp 0.367583149161542 OK ( 2.15 sec) H2O-analytic_vee.inp -17.165089831920767 OK ( 7.60 sec) H2O-read_cube.inp -17.165069594407449 OK ( 2.91 sec) 2H2O_meta_welltemp.inp -34.16302155139694 OK ( 2.73 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.48 sec) H2O-gapw.inp -17.13880431623733 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-4 (42 of 255) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-scc-2 (60 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-3 cc1.inp -45.38964266770508 OK ( 43.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-3 (56 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-debug (61 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.25 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.25 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.42 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-debug (61 of 255) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-3 (62 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 1.81 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 1.66 sec) H2O-hfx-3.inp -75.90339016479427 OK ( 1.37 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.84 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.92 sec) H2O_pw.inp -3.7204188635 OK ( 4.20 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.92 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.22 sec) 4H2O-disk.inp -301.75610704463702 OK ( 6.26 sec) 4H2O-mix-disk-ram.inp -301.75610704463719 OK ( 5.82 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463600 OK ( 15.07 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.79 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.31 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.50 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.13 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.20 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.46 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.13 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.21 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx (47 of 255) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot (63 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.07 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.00 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.06 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.17 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.64 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.06 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.35 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.21 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.37 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.35 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.73 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.16 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.94 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.93 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.90 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.06 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.95 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.31 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.99 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.51 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.28 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.55 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.95 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.19 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.07 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.29 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.98 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.27 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.21 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.29 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.46 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.74 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.50 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.57 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.04 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.78 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.70 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.33 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.71 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.07 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.20 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.25 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.02 sec) UO2-4x4x4-core-shell-debug.inp 0.0000142103 OK ( 2.17 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.08 sec) UO2-4x4x4-autofit.inp -948.240950200309271 OK ( 1.38 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.30 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.12 sec) UO2-2x2x2-coord-1.inp -77.461096471996427 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.17 sec) UO2-2x2x2-coord-3.inp -77.461096471996470 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-7-1 (49 of 255) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-1 (64 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rel h2o-1.inp -75.93975427735992 OK ( 5.51 sec) h2o-2.inp -75.93978939363546 OK ( 5.65 sec) h2o-3.inp -75.94409355467752 OK ( 19.70 sec) h2o-4.inp -75.95928404011050 OK ( 20.25 sec) h2o-5.inp -75.51398967230195 OK ( 17.71 sec) Hg_rel.inp -19596.66535598761766 OK ( 27.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rel (52 of 255) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-1 (65 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.59 sec) si8_broy_stm.inp -30.92831595126389 OK ( 6.21 sec) si8_broy_wc.inp 1902.3460331923 OK ( 3.84 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 4.29 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.22 sec) si8_broy_dav_t300.inp -30.97124289409558 OK ( 6.22 sec) si8_broy_dav_t300_r.inp -31.06536104796901 OK ( 8.74 sec) si8_broy_dav_t5000_r.inp -31.15851464028958 OK ( 5.93 sec) si8_broy_dav_t300_lsd.inp -30.97300207097219 OK ( 11.73 sec) si8_broy_std_md.inp -31.06548770703490 OK ( 13.89 sec) si8_broy_dav_md.inp -31.07283550686708 OK ( 13.74 sec) si8_broy_davsparse_md.inp -31.06607603274040 OK ( 12.65 sec) si8_broy_ch.inp -30.95911274385514 OK ( 11.90 sec) mao_1.inp -34.30168601758758 OK ( 11.97 sec) mao_2.inp -34.30168601758758 OK ( 11.38 sec) mao_3.inp -34.30168601758758 OK ( 11.17 sec) mao_4.inp -16.76483187199737 OK ( 11.60 sec) mao_5.inp -17.15424637321077 OK ( 3.19 sec) local_energy.inp -34.30165995965538 OK ( 3.87 sec) local_stress.inp -31.06560242697217 OK ( 16.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-8 (43 of 255) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-3 (66 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 17.44 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 17.14 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146386 OK ( 23.97 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 29.66 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153637 OK ( 25.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mom-2 (50 of 255) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-3 (67 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650718 OK ( 5.83 sec) si8_kerker.inp -31.15224294859121 OK ( 6.06 sec) si8_pulay.inp -31.16058546019801 OK ( 5.67 sec) si8_broy.inp -31.14863007620937 OK ( 5.87 sec) si8_pulay_md.inp -31.16148751713620 OK ( 19.92 sec) si8_pulay_skip.inp -31.16145405092691 OK ( 11.01 sec) si8_pulay_reduce.inp -31.16058546019710 OK ( 5.43 sec) si8_pulay_restore.inp -31.16058546019680 OK ( 6.00 sec) si8_pulay_inverse.inp -31.16058546019709 OK ( 5.78 sec) si8_pulay_inv_dbcsr.inp -31.16058546019516 OK ( 6.15 sec) si8_pulay_off.inp -33.01431207828259 OK ( 5.93 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 6.00 sec) si8_pulay_mocubes.inp -31.16058546019680 OK ( 6.07 sec) si7c_kerker_test4.inp -32.89092890929144 OK ( 6.57 sec) si7c_kerker_test4_nopmix.inp -32.96309487122831 OK ( 6.51 sec) si7c_pulay_gapw.inp -32.83710556026517 OK ( 8.31 sec) si7c_broy_gapw.inp -32.76991775845813 OK ( 9.92 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208417 OK ( 11.62 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 2.30 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873959 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-5 (46 of 255) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-opt (68 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 44.66 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 45.73 sec) w512_pint_nose.inp 9.5780711530209643 OK ( 2.38 sec) w512_pint_gle.inp -3.5646497002021733 OK ( 3.46 sec) w512_pint_pile.inp 3.1079980573533512 OK ( 4.97 sec) w512_pint_piglet.inp 218.99114652708792 OK ( 32.43 sec) w512_pint_qtb_fp0.inp 3.1097152626527342 OK ( 5.81 sec) w512_pint_qtb_fp1.inp 3.1102704018034144 OK ( 6.01 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050300 OK ( 6.59 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.54 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.38 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 31.78 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 12.23 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 26.95 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 27.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Pimd/regtest-2 (31 of 255) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-block (69 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083886869 OK ( 9.21 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082637240 OK ( 28.46 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 2.90 sec) H2O-ADMMS.inp -16.85334183947315 OK ( 3.82 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 27.03 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257227 OK ( 34.45 sec) O2-triplett-ADMMS.inp -31.21968910762088 OK ( 5.68 sec) H2O-ADMMS-OPTX.inp -16.85655784132830 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-qps (53 of 255) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ls-rtp (70 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 48.64 sec) Ar_2.inp -1055.79170847234468 OK ( 2.88 sec) Ar_3.inp -1055.30526447111197 OK ( 3.41 sec) Al_1_4.inp -8.27931596226238 OK ( 35.31 sec) H_sym.inp - OK ( 1.87 sec) cc1.inp -45.64761389790392 OK ( 33.24 sec) cc2.inp -46.03625569798465 OK ( 33.65 sec) C_bs.inp -11.26359819446578 OK ( 4.92 sec) C_band1.inp -45.08915810850812 OK ( 13.49 sec) C_band2.inp -45.08915810850812 OK ( 13.04 sec) C_band3.inp -45.08903830921184 OK ( 17.43 sec) ccn1.inp 12.8456 OK ( 11.93 sec) ccn2.inp 12.8456 OK ( 18.11 sec) ccn3.inp 3.7586 OK ( 7.19 sec) ccn4.inp 3.7586 OK ( 11.31 sec) cc2_lri.inp -55.63725190598371 OK ( 18.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-2 (33 of 255) done in 281.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest-force-mixing (71 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.30 sec) h2o_pint_qs_nve.inp -17.137404051037066 OK ( 10.79 sec) h2o_pint_qs_nose.inp -17.129537082566628 OK ( 10.42 sec) h2o_pint_qs_nose_restart.inp -17.129536882619895 OK ( 10.33 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.15 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.13 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.14 sec) he32_only.inp -2.1415575929544179E-005 OK ( 50.31 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 50.98 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 46.45 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 47.69 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 47.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Pimd/regtest-1 (30 of 255) done in 309.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-xc (72 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227925 OK ( 9.21 sec) C-HF-q4-semi.inp 7.4532330698 OK ( 10.00 sec) C-rsPBE-q4-semi.inp 7.3738760110 OK ( 9.21 sec) C-rsPBE-q4-num.inp 7.3738758882 OK ( 2.84 sec) C-rsPBE-q4-num-herm.inp 7.3738759829 OK ( 2.12 sec) H-B3LYP-q1.inp 2.5428630063 OK ( 7.95 sec) O-B97-q6.inp 30.4819187719 OK ( 9.59 sec) O-PBE0-q6.inp 2055.4451285881 OK ( 20.20 sec) O_KG.inp 0.9385716534E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.28 sec) C_nlcc_3.inp 21.5226888043 OK ( 5.69 sec) C_nlcc_4.inp 1463.9248586753 OK ( 34.86 sec) upf1.inp -5.352864657647 OK ( 0.58 sec) upf2.inp -5.363886120382 OK ( 0.60 sec) ecp1.inp -5.362932801635 OK ( 0.06 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.25 sec) C_grb.inp -5.360945665362 OK ( 0.52 sec) Li_NLCC.inp 0.5527955347 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-pseudo (58 of 255) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-wfn-fitting (73 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.24 sec) ch2o-2.inp -5.75087368892707 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.38 sec) H+.inp 0.23499952945092 OK ( 0.60 sec) ch2o-4.inp -5.75087369849490 OK ( 0.29 sec) ch2o-5.inp -5.75463063389098 OK ( 0.98 sec) ch2o.inp -5.75087391751536 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754637 OK ( 0.08 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134768 OK ( 3.02 sec) h2o-2.inp -130.54671457542995 OK ( 2.44 sec) h2o-3.inp -130.53135445145836 OK ( 2.73 sec) h2o-4.inp -130.55701202522678 OK ( 2.57 sec) h2o.inp -130.41378131485675 OK ( 1.31 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.71 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.11 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.12 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.14 sec) h2o-5.inp -130.55701160134768 OK ( 3.84 sec) test-lsd.inp -5.75878702495212 OK ( 0.74 sec) fa_atprop.inp -5.75463073188988 OK ( 0.21 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129313 OK ( 9.00 sec) h2o_md.inp -130.43511524968488 OK ( 6.13 sec) h2o_emd.inp -4.06522754234820 OK ( 2.51 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.89 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.14 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.91 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.94 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.44 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.42 sec) h2o_disp3.inp -130.76542984866683 OK ( 6.61 sec) h2o-6.inp -131.25337252595787 OK ( 6.86 sec) h2o-7.inp -131.26536755467669 OK ( 7.31 sec) h2o-atprop1.inp -130.77763634728410 OK ( 10.77 sec) h2o-atprop2.inp -131.68099550861820 OK ( 9.87 sec) h2o-atprop3.inp -131.33465894123012 OK ( 7.18 sec) c_kp1.inp -13.76936383448729 OK ( 6.98 sec) c_kp2.inp -13.76786043591555 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-scc (59 of 255) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt (74 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.72 sec) NO2_lsd.inp -41.80953286582695 OK ( 2.11 sec) Ar-2.inp -21.04944231395060 OK ( 0.69 sec) Ar-3.inp -21.04610871679241 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 3.16 sec) H2O-tddfpt-saop.inp -17.25120086999120 OK ( 7.42 sec) Ar-4.inp -21.02354170107189 OK ( 1.25 sec) Ar-5.inp -20.99356122928002 OK ( 0.56 sec) pyridine.inp -57.88808976772815 OK ( 1.69 sec) Ar-12.inp -20.98454527375587 OK ( 0.17 sec) Ar-6.inp -63.10192148105369 OK ( 0.45 sec) Ar-7.inp -63.10192148105187 OK ( 0.48 sec) Ar-8.inp -63.10192148105189 OK ( 0.47 sec) Ar-9.inp -63.29915444324212 OK ( 0.76 sec) Ar-10.inp -63.29916456439327 OK ( 0.63 sec) Ar-11.inp -63.29916456439328 OK ( 0.49 sec) Ar-13.inp -21.19887770475346 OK ( 1.68 sec) K2.inp -0.37652979317666 OK ( 1.40 sec) H2.inp -1.06345574964567 OK ( 0.28 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.56 sec) H2O-fixed.inp -17.15247383327703 OK ( 1.51 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.51 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.48 sec) H2-inpp.inp - OK ( 0.36 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.53 sec) core_pp_1.inp -17.06757316686476 OK ( 0.20 sec) core_pp_2.inp -16.52445511182577 OK ( 0.41 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.59 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.33 sec) H2O-none.inp -17.64549062000269 OK ( 0.22 sec) H2O-noheader.inp -17.64549062000269 OK ( 0.26 sec) h4.t1.inp -2.09271001057907 OK ( 0.39 sec) h4.t2.inp -1.16908577343929 OK ( 0.50 sec) h4.t3.inp -2.02728809228923 OK ( 0.53 sec) h4.t4.inp 2.20545334174384 OK ( 0.54 sec) h4.t5.inp -2.09271001057907 OK ( 0.35 sec) h2.t1.inp -1.13667556232085 OK ( 4.57 sec) h2.t2.inp -1.13667556232085 OK ( 4.53 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 22.41 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.83 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.87 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.87 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.91 sec) Ne_debug.inp -34.33457110264326 OK ( 2.60 sec) ghost_md.inp 0.00000000000000 OK ( 2.11 sec) hf.inp -19.51410572419687 OK ( 0.26 sec) He_PBE.inp -1.14398524502663 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-1 (64 of 255) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-stda (75 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.72 sec) H+.TI.inp 0.01842623370778 OK ( 0.72 sec) He2H-.inp -0.64219584509855 OK ( 0.52 sec) H+-bloechl.inp 0.01842328533400 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719673 OK ( 0.78 sec) He2H-bloechl.inp -0.33998448719842 OK ( 0.46 sec) H2O-bloechl.inp -17.15579833528836 OK ( 2.73 sec) H2O-bloechl-Spl.inp -17.15578542650918 OK ( 2.78 sec) H2O-bloechl-restraint.inp -17.14839328266724 OK ( 3.31 sec) CN.inp 0.751382 OK ( 0.52 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 3.16 sec) 2H2O_bsse.inp -0.000221 OK ( 1.42 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.92 sec) 3H2O_bsse.inp -1.271011 OK ( 2.68 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.57 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.39 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 1.05 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.75 sec) H2O-ref-1.inp -17.14023455320296 OK ( 1.44 sec) H2O-ref-2.inp -17.14023455845739 OK ( 0.83 sec) H2O-ata.inp -17.14619644944913 OK ( 0.82 sec) CN-lowdin.inp 1.000000 OK ( 0.49 sec) H-ROKS.inp -0.47437344093798 OK ( 0.69 sec) N-ROKS.inp -9.72861898224371 OK ( 0.74 sec) O2-ROKS.inp -31.86289250218324 OK ( 2.63 sec) H+solv1.inp -0.10460403923662 OK ( 1.91 sec) H2O-solv.inp -14.76967241543547 OK ( 1.91 sec) H2O-solv2.inp -14.76967241543547 OK ( 2.16 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.46 sec) dynamics.inp -15.53408184291875 OK ( 0.37 sec) CH3OH.inp - OK ( 0.42 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 2.14 sec) rsgrid-dist-3.inp -16.47649111001131 OK ( 1.98 sec) dynamics-2.inp -17.19699427513621 OK ( 2.32 sec) ghost_overlap.inp -17.10554013359489 OK ( 1.98 sec) ghost_overlap_vdw.inp -17.10561530430219 OK ( 1.83 sec) NO2-mulliken.inp 1.000000 OK ( 2.91 sec) NO2-lowdin.inp 1.000000 OK ( 2.83 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.83 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 6.25 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 13.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-3 (62 of 255) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-libxc (76 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.42 sec) geo_opt_cg_2pnt.inp -35.282422123859838 OK ( 0.44 sec) geo_opt_cg_fit.inp -35.282422125840000 OK ( 1.04 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.91 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.30 sec) cell_opt_direct_bfgs.inp -35.644084205321533 OK ( 0.73 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340789 OK ( 0.91 sec) cell_opt_direct_cg_gold.inp -35.644084195146810 OK ( 2.58 sec) cell_opt_direct_lbfgs.inp -35.644084204198734 OK ( 0.41 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653727 OK ( 2.48 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084165657574 OK ( 1.65 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936963 OK ( 3.88 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195612706 OK ( 2.92 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084191230554 OK ( 1.31 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.45 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241915 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192296 OK ( 1.47 sec) cs_geo_opt_cg_gold.inp -34.165775835825784 OK ( 1.25 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.66 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.68 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578825 OK ( 2.42 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212078 OK ( 0.28 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.31 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395711030504 OK ( 1.00 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859429287 OK ( 2.15 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395856475014 OK ( 1.50 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395855064580 OK ( 1.43 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266298 OK ( 0.42 sec) cell_sym_cubic.inp -129.122479138103358 OK ( 2.12 sec) cell_sym_hexagonal.inp -129.052065333522734 OK ( 2.70 sec) cell_sym_monoclinic.inp -129.286370385254600 OK ( 2.89 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702780238 OK ( 2.47 sec) cell_sym_none.inp -129.286370346316119 OK ( 2.70 sec) cell_sym_orthorhombic.inp -129.286369452503436 OK ( 2.27 sec) cell_sym_rhombohedral.inp -129.034371050818663 OK ( 2.07 sec) cell_sym_tetragonal_ab.inp -129.236924452883756 OK ( 2.35 sec) cell_sym_tetragonal_ac.inp -129.221950279037458 OK ( 2.33 sec) cell_sym_tetragonal_bc.inp -129.123186086827502 OK ( 2.03 sec) cell_sym_tetragonal.inp -129.236924455534535 OK ( 2.38 sec) cell_sym_triclinic.inp -129.286370280614079 OK ( 2.96 sec) cell_opt_constraint_none.inp -1210.562919201974637 OK ( 1.43 sec) cell_opt_constraint_xy.inp -1210.460826328341000 OK ( 1.29 sec) cell_opt_constraint_z.inp -1210.524637046934458 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-opt (68 of 255) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-2 (77 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 33.93 sec) H2plus2_implicit_md.inp -0.480570779548453 OK ( 23.52 sec) Hplus_dbl_cstr_md.inp -0.240556884153856 OK ( 13.75 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 16.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-1 (65 of 255) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-1 (78 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.81 sec) base2.inp -4.08611630192434 OK ( 3.86 sec) base3.inp -4.08519715577319 OK ( 6.79 sec) str1.inp -4.08612900850098 OK ( 8.29 sec) str2.inp -32.67544573650540 OK ( 42.59 sec) str3.inp -4.08521550626912 OK ( 43.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-scc-2 (60 of 255) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-2 (79 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.40 sec) C2H4.inp -13.40449179131762 OK ( 2.22 sec) He2_ddapc_constraint.inp -5.12409717641106 OK ( 2.62 sec) He2_ddapc_constraint-2.inp -45.93899181836650 OK ( 2.54 sec) He2_ddapc_constraint-3.inp -6.83736408147723 OK ( 3.16 sec) He2_none.inp -5.14307655580280 OK ( 1.36 sec) He2_none_full_all.inp -5.14633419449033 OK ( 3.10 sec) He2_none_full_single.inp -5.14635296460545 OK ( 2.43 sec) He2_none_full_inverse.inp -5.14635321354391 OK ( 2.68 sec) He2_lumos.inp - OK ( 6.22 sec) H2O-geo-ot-evals.inp -16.79779859561363 OK ( 1.12 sec) H2O-geo-ot-mols.inp -33.56384349082531 OK ( 2.33 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 3.94 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 3.25 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.70 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083332 OK ( 5.83 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 5.17 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.32 sec) sic_ddapc_rt.inp -13.49756236386926 OK ( 1.34 sec) He2_ddapc_constraint-4.inp -5.11306984458366 OK ( 2.45 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 14.09 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 7.04 sec) sic_energy.inp -16.68885651353234 OK ( 0.60 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.59 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.25 sec) He_a_xz.inp -2.79892418663775 OK ( 0.22 sec) He_a_yz.inp -2.79892418663775 OK ( 0.22 sec) He_a_xy.inp -2.79892418663775 OK ( 0.23 sec) He_a_x.inp -2.79892988624896 OK ( 0.26 sec) He_a_y.inp -2.79892988624896 OK ( 0.26 sec) He_a_z.inp -2.79892988624896 OK ( 0.26 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 3.91 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot (63 of 255) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-12 (80 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418935 OK ( 11.50 sec) H2-block-02.inp -5.92585104418935 OK ( 11.79 sec) H2-block-03.inp -5.92585104418935 OK ( 12.12 sec) H2-block-04.inp -5.92585104418935 OK ( 11.57 sec) H2-block-05.inp -6.05772455352279 OK ( 3.25 sec) H2-block-06.inp -5.79943194410608 OK ( 26.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-block (69 of 255) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lvlshift (81 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903345 OK ( 6.92 sec) argon06.inp -85.18920856558425 OK ( 3.28 sec) argon07.inp -85.02497817793952 OK ( 7.72 sec) argon08.inp -85.02306261372537 OK ( 7.97 sec) argon09.inp -85.02787775598861 OK ( 4.16 sec) argon10.inp -85.02786470427046 OK ( 4.21 sec) argon11.inp -84.67837136855196 OK ( 7.86 sec) argon12.inp -84.67843111945334 OK ( 11.39 sec) argon13.inp -84.81673425607481 OK ( 6.51 sec) argon14.inp -84.69943317947224 OK ( 3.65 sec) argon-beef.inp -42.46387625350557 OK ( 14.04 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.47 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.92 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.13 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-3 (67 of 255) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-plus_u (82 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.36 sec) wfn_mix_1.inp -16.04727317022473 OK ( 1.62 sec) wfn_mix_2.inp -17.19408422718460 OK ( 8.31 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 5.52 sec) wfn_mix_loc-1.inp -16.86459883778877 OK ( 3.36 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 5.92 sec) wfn_mix_loc_mark-1.inp -16.75084004876626 OK ( 2.36 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.05 sec) H2O-delta-01.inp -16.81088193411485 OK ( 15.58 sec) H2O-delta-02.inp -17.17819891050900 OK ( 7.74 sec) H2O-delta-03.inp -16.81088185881686 OK ( 15.97 sec) H2O-delta-04.inp -17.17819854564586 OK ( 7.58 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.92 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-3 (66 of 255) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-3 (83 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 30.55 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 31.15 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 30.49 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 33.81 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 28.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-slab (57 of 255) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-4 (84 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.17 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.02 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.72 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.37 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.43 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.50 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 6.13 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.37 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.62 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.53 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.82 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt (74 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-1 (85 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055969 OK ( 4.31 sec) H2O-ls-emd-ewindow.inp 0.05293807927565 OK ( 3.42 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 1.59 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.89 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.55 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.79 sec) H2O-ls-emd-scf-restart.inp -17.08906866055969 OK ( 1.05 sec) H2O-ls-emd-mcweeny.inp -17.08906866055969 OK ( 3.29 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336614 OK ( 1.23 sec) emd-KG.inp -18.11820168769539 OK ( 2.76 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 2.06 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.03 sec) H2O-ls-emd-mixing.inp -17.08894042536567 OK ( 6.27 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 64.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ls-rtp (70 of 255) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw-ic-model (86 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.02 sec) 1H2_PBE.inp -1.15888443195058 OK ( 13.54 sec) 3H2_PBE.inp -0.79527067237622 OK ( 22.24 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 13.92 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 23.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-xc (72 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-md (87 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw-ic-model (86 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-1 (88 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 12.29 sec) c_2.inp -45.68042106170545 OK ( 19.42 sec) c_3.inp -45.66762356227684 OK ( 14.80 sec) c_4.inp -45.66762356227684 OK ( 13.25 sec) c_5.inp -46.02680478900014 OK ( 7.52 sec) c_6.inp -45.65758013574268 OK ( 8.20 sec) c_gapw.inp -302.06260708585751 OK ( 14.52 sec) c_gapwxc.inp -45.66746891467082 OK ( 14.84 sec) cn_1.inp -49.27303752712865 OK ( 22.38 sec) c_dos.inp -45.65699752126633 OK ( 73.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kp-1 (55 of 255) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-mp2 (89 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 85.29 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest-force-mixing (71 of 255) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-2 (90 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 6.22 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 15.47 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.17 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.21 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.24 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.14 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.80 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.75 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.77 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.71 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.87 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.85 sec) water_xTB.inp 0.185374E+00 OK ( 9.12 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-tddfpt-stda (75 of 255) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nonortho (91 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.16 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.14 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.17 sec) water_massive.inp -0.643671130284E+01 OK ( 1.07 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.47 sec) acn-3.inp - OK ( 0.97 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.19 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.15 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.17 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.77 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.45 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.71 sec) test_pair.inp -0.138093943980071 OK ( 0.07 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 ( 1.02 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.17 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.27 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.26 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.14 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.40 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.26 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.35 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.47 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.46 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.35 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.51 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.45 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.18 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.06 sec) mfi_geo.inp 0.1229559807 OK ( 0.50 sec) mfi_geo2.inp 0.0119785072 OK ( 1.25 sec) mfi_geo3.inp 0.0000039863 OK ( 1.76 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.89 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.85 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.88 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.83 sec) argon_opt_cell.inp -0.1961398122 OK ( 7.33 sec) argon_opt_cell_ks.inp -0.1951724222 OK ( 4.74 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.07 sec) Si_tersoff.inp -4.9278652447 OK ( 1.95 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.55 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.57 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.09 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-12 (80 of 255) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-4 (92 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886990 OK ( 30.18 sec) H2O_mixed_periodic_planar.inp -17.23057683721643 OK ( 33.48 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 16.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-2 (77 of 255) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest (93 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205331613 WRONG RESULT TEST 1 H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 5.27 sec) H2O-qmmm-gauss-2.inp -16.86188849951812 OK ( 0.64 sec) H2O-qmmm-gauss-3.inp -16.83342020737242 OK ( 1.00 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.82 sec) H2O-qmmm-gauss-5.inp -16.86188849951917 OK ( 0.73 sec) H2O-qmmm-gauss-6.inp -16.78375982393478 OK ( 0.72 sec) H2O-qmmm-gauss-7.inp -16.89896479548643 OK ( 0.84 sec) H2O-qmmm-gauss-8.inp -16.87501328403119 OK ( 0.80 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.69 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 0.61 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.05 sec) H2O-qmmm-gauss-12.inp -16.85836829399447 OK ( 0.71 sec) H2O-qmmm-gauss-13.inp -16.67363982385618 OK ( 1.67 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.32 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.37 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.82 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.41 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.62 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.55 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.48 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136609 OK ( 16.80 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358948 OK ( 24.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-1 (78 of 255) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-7-2 (94 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 6.15 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825750 OK ( 4.20 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541992 OK ( 3.99 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825750 OK ( 4.34 sec) MD-1.inp -8.09070010110911 OK ( 16.96 sec) MD-2_OT.inp -8.08815690678226 OK ( 17.16 sec) MD-2_no_OT.inp -8.08817594713421 OK ( 16.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-4 (84 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-uks-1 (95 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-1 Ac.inp -24338.791030113905 OK ( 0.07 sec) Ag.inp -5315.691187428876 OK ( 0.41 sec) Al.inp -242.815232497782 OK ( 0.25 sec) Am.inp -30427.792798441729 OK ( 0.46 sec) Ar.inp -526.694446799817 OK ( 0.23 sec) As.inp -2260.822276847650 OK ( 0.32 sec) At.inp -21838.167125322656 OK ( 0.05 sec) Au.inp -19017.203789898169 OK ( 0.13 sec) Ba.inp -8135.267022793027 OK ( 0.08 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252391 OK ( 0.48 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137133 OK ( 0.22 sec) Br.inp -2573.230344502084 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.06 sec) Cd.inp -4755.162250522527 OK ( 0.03 sec) Ce.inp -7580.953295739569 OK ( 0.20 sec) Cf.inp -32945.088998310501 OK ( 0.10 sec) C.inp -37.800453482379 OK ( 0.22 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854910 OK ( 0.10 sec) Co.inp -1380.064008932942 OK ( 0.20 sec) Cr.inp -1048.280115347599 OK ( 0.21 sec) Cs.inp -7783.852858866934 OK ( 0.34 sec) Cu.inp -1660.947580362260 OK ( 0.32 sec) Dy.inp -12424.359254432289 OK ( 0.29 sec) Er.inp -13365.376348109547 OK ( 0.23 sec) Es.inp -28975.418149043024 OK ( 0.03 sec) Eu.inp -11038.900942216123 OK ( 0.27 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344728 OK ( 0.23 sec) Fr.inp -24256.533496930209 OK ( 0.25 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791553 OK ( 0.20 sec) Ge.inp -2076.605271023545 OK ( 0.46 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084750 OK ( 0.12 sec) Hg.inp -18489.969415112213 OK ( 0.46 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.24 sec) I.inp -6277.337937891368 OK ( 0.02 sec) In.inp -5742.002592064520 OK ( 0.32 sec) Ir.inp -16809.392853649344 OK ( 0.37 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503374 OK ( 0.08 sec) La.inp -8907.178393447859 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558710 OK ( 0.15 sec) Lu.inp -13847.754838319986 OK ( 0.10 sec) Md.inp -32034.920390459163 OK ( 0.15 sec) Mg.inp -199.838235999809 OK ( 0.03 sec) Mn.inp -1148.426745992357 OK ( 0.18 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.52 sec) Nb.inp -3788.706944734595 OK ( 0.17 sec) Nd.inp -9285.360557295488 OK ( 0.45 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129011 OK ( 0.39 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846955 OK ( 0.08 sec) Np.inp -26324.227023421870 OK ( 0.07 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778880 OK ( 0.17 sec) Pa.inp -25009.637645804327 OK ( 0.20 sec) Pb.inp -19523.620036653585 OK ( 0.35 sec) Pd.inp -4937.941493761929 OK ( 0.40 sec) P.inp -341.025422074613 OK ( 0.66 sec) Pm.inp -9651.249736044891 OK ( 0.24 sec) Po.inp -20670.502303047495 OK ( 0.21 sec) Pr.inp -8895.969300207929 OK ( 0.12 sec) Pt.inp -16995.855824396454 OK ( 0.12 sec) Pu.inp -27028.459891878862 OK ( 0.41 sec) Ra.inp -14723.104398983774 OK ( 0.10 sec) Rb.inp -2936.319637163680 OK ( 0.42 sec) Re.inp -15779.783125021449 OK ( 0.11 sec) Rh.inp -4682.991529519682 OK ( 0.06 sec) Rn.inp -21819.776384259403 OK ( 0.53 sec) Ru.inp -4438.882360361486 OK ( 0.22 sec) Sb.inp -6310.230407621423 OK ( 0.19 sec) Sc.inp -758.665287388327 OK ( 0.15 sec) Se.inp -2401.120959563853 OK ( 0.28 sec) Si.inp -289.360567005379 OK ( 0.22 sec) S.inp -398.093297681921 OK ( 0.21 sec) Sm.inp -10038.122558654841 OK ( 0.40 sec) Sn.inp -6019.814831869668 OK ( 0.21 sec) Sr.inp -3129.388218546496 OK ( 0.15 sec) Ta.inp -14795.474901677349 OK ( 0.24 sec) Tb.inp -11229.649115708398 OK ( 0.12 sec) Tc.inp -4206.714144398892 OK ( 0.10 sec) Te.inp -6614.277191170434 OK ( 0.31 sec) Th.inp -24362.665311389988 OK ( 0.37 sec) Ti.inp -849.069869775764 OK ( 0.25 sec) Tl.inp -18964.980392422702 OK ( 0.13 sec) Tm.inp -12943.673231341261 OK ( 0.40 sec) U.inp -25598.130377186066 OK ( 0.66 sec) V.inp -941.660675122608 OK ( 0.06 sec) W.inp -15283.018032218442 OK ( 0.24 sec) Xe.inp -5307.534782330837 OK ( 0.18 sec) Yb.inp -13395.794054369198 OK ( 0.14 sec) Y.inp -3333.557345854179 OK ( 0.09 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697582 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-1 (85 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-periodic (96 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071334 OK ( 12.08 sec) CH3-PBE0.inp -7.36936246287984 OK ( 8.54 sec) CH3-PBE0_TC.inp -7.35880126707159 OK ( 21.50 sec) CH4-HSE06.inp -8.07752172778822 OK ( 7.95 sec) CH4-HSE06_2.inp -8.07752172778821 OK ( 8.16 sec) CH4-HSE06_TC_2.inp -8.07752172778822 OK ( 13.18 sec) CH4-rsLDA.inp -8.07876568953489 OK ( 9.15 sec) CH4-PBE0.inp -8.07859057522790 OK ( 6.45 sec) CH4-PBE0_TC.inp -8.06493647354339 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-wfn-fitting (73 of 255) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-4 (97 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142589 OK ( 2.41 sec) H2O-rks-otcg.inp 0.00810424620226 OK ( 3.01 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 2.31 sec) H2O-uks-otcg.inp 0.00708256744840 OK ( 4.16 sec) H2O-rks-diag-mulliken.inp 0.04016461164818 OK ( 2.38 sec) H2O-rks-otcg-mulliken.inp 0.04016161487307 OK ( 3.31 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.48 sec) H2O-uks-otcg-mulliken.inp 0.04340807277156 OK ( 3.75 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.00 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.32 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.38 sec) H2O-uks-otcg-lowdin.inp 0.03279099851048 OK ( 1.70 sec) H2O-rks-u_ramping.inp 0.04016157906726 OK ( 6.93 sec) H2O-uks-u_ramping.inp 0.04016672560364 OK ( 12.01 sec) H2O-rks-u_ramping_reset.inp 0.04016030369950 OK ( 9.19 sec) H2O-uks-u_ramping_reset.inp 0.04016518518305 OK ( 14.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-plus_u (82 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw (98 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 10.49 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.77 sec) c2h2-gpw-off.inp -12.47387109223790 OK ( 9.27 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.89 sec) c2h2-gpw-reduce.inp -12.47387109223790 OK ( 9.87 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.25 sec) c2h2-gpw-restore.inp -12.47387109223790 OK ( 9.58 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lvlshift (81 of 255) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-6 (99 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916424 OK ( 1.03 sec) H2_pao_exp.inp -1.160920889695197 OK ( 10.81 sec) H2_pao_fock.inp -1.160920879048646 OK ( 10.50 sec) H2_pao_rotinv.inp -1.160920882475950 OK ( 3.14 sec) H2_pao_gth.inp -1.160920853945762 OK ( 6.32 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.66 sec) H2_pao_exp_checkgrad.inp - OK ( 1.70 sec) H2_pao_fock_checkgrad.inp - OK ( 3.17 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.61 sec) H2_pao_gth_checkgrad.inp - OK ( 5.22 sec) H2_pao_fock_checkforces.inp - OK ( 3.32 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.56 sec) H2O_hybrid_ML.inp -17.187378917493831 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-1 (88 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-1 (100 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 21.45 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 15.78 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 2.64 sec) Ar_spatial_dep_dielec.inp -33.08869360711060 OK ( 12.20 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132743 OK ( 35.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-3 (83 of 255) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-2-2 (101 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359033 OK ( 13.58 sec) almo-md-full-x-then-scf.inp -136.986095054993683 OK ( 20.66 sec) almo-md-no-aspc.inp -136.473484272131714 OK ( 7.46 sec) xalmo-scf-md.inp -136.705599283542966 OK ( 13.79 sec) almo-md.inp -136.622582484214036 OK ( 7.31 sec) almo-md-wannier.inp -136.473478973447271 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-md (87 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-1 (102 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324510 OK ( 11.96 sec) RI_MP2_H2O_MME.inp -17.054236987682287 OK ( 3.37 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837349 OK ( 7.84 sec) RI_MP2_CH3.inp -7.284101370683599 OK ( 5.99 sec) opt_basis_O_ext_init.inp -0.09704622654307 OK ( 9.10 sec) opt_basis_O_auto_gen.inp -0.09700205032272 OK ( 9.34 sec) opt_basis_O_num_func.inp -0.09706561002062 OK ( 8.29 sec) RI_MP2_CH3_auto.inp -7.283986189880864 OK ( 5.69 sec) RI_MP2_H2O_svd.inp -17.049450983956831 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-mp2 (89 of 255) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-1 (103 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581141 OK ( 4.37 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.79 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455455 OK ( 3.25 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 7.98 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581142 OK ( 3.35 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997491 OK ( 3.44 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 6.75 sec) H2O-tpssx_libxc.inp -33.88300963208539 OK ( 2.98 sec) diamond_br89_libxc_uks.inp -11.06581614908335 OK ( 58.47 sec) diamond_br89_libxc.inp -11.06581614908335 OK ( 30.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-libxc (76 of 255) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-4 (104 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420388 OK ( 0.13 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.25 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.41 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934976 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.38 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055792 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735509 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.47 sec) UO2-switch2binary_restart-1.inp -77.426302152735005 OK ( 0.49 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.49 sec) UO2-switch2binary_restart-3.inp -77.372160495539987 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763522 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 0.79 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.06 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.42 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232667 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309699 OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722274 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219625 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.24 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.44 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.42 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459951 OK ( 0.65 sec) UO2-2x2x2-cascade-1.inp -77.223324647988449 OK ( 2.40 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115207 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089795 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972980 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232667 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.32 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070765 OK ( 0.39 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067553 OK ( 0.24 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070822 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845497 OK ( 0.68 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851579 OK ( 0.16 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854990 OK ( 0.24 sec) UO2-4x4x4-fixd.inp -619.588154772231178 OK ( 0.52 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.20 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.24 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.60 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-7-2 (94 of 255) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kind (105 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 25.64 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 27.29 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 27.66 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781187 OK ( 28.47 sec) si8_lsd_broy_stm.inp -30.92831595126387 OK ( 8.88 sec) si8_lsd_broy_wc_ene.inp 1440.4655686632 OK ( 6.92 sec) si8_lsd_broy_wc.inp 2032.3788467273 OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-2 (79 of 255) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-polar (106 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.14 sec) CH4-PBE0_TC.inp -7.94392207394989 OK ( 5.55 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 6.15 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 9.82 sec) CH4-PBE0_TC_LRC.inp -7.96099821193440 OK ( 7.55 sec) farming-1.inp - OK ( 11.44 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853534 OK ( 1.45 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 9.67 sec) wB97X-V.inp -1.11098988553847 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-4 (97 of 255) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-5 (107 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.38 sec) ZrF2-PM6.inp -986.05934590950574 OK ( 0.61 sec) Hg_cat.inp -17.60873200000000 OK ( 0.09 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087855 OK ( 0.16 sec) FeC.inp -545.05816363206486 OK ( 0.13 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.13 sec) FeH_8cat.inp -46.77363824958209 OK ( 0.15 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.02 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.00 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.26 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.15 sec) c2h5cl.inp -567.95662868872785 OK ( 10.77 sec) sio2.inp -655.26147156431932 OK ( 3.35 sec) stp1.inp -1789.84713338782581 OK ( 0.13 sec) stp2.inp -1866.80999960499639 OK ( 0.22 sec) stp3.inp -1830.57737362865350 OK ( 0.20 sec) stp4.inp -1855.59205973407529 OK ( 0.19 sec) stp6.inp -1789.84713338782581 OK ( 0.12 sec) scan_zn_1w_cp2k.inp -282.31129947389252 OK ( 1.92 sec) zn_1w_debug.inp -329.29454943711676 OK ( 9.79 sec) H2O-32.inp -10178.11028409466417 OK ( 4.44 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.25 sec) 2h2o_disp1.inp -649.05174548613786 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613786 OK ( 0.15 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-2-2 (101 of 255) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-1 (108 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.47 sec) mol.inp -0.713831957463E+02 OK ( 18.98 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.22 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.03 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.04 sec) water_3_full.inp -12.8190719912 OK ( 0.67 sec) water_3_full_num.inp -12.8190719693 OK ( 0.60 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.16 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.22 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.43 sec) zwitt.inp -0.336338875788E+02 OK ( 3.33 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.23 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.73 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.84 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest (93 of 255) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-2 (109 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414042 OK ( 0.66 sec) H2O-gapw-all.inp -75.88129901177521 OK ( 0.84 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.30 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.37 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.34 sec) H2O-gapwxc-gth.inp -17.16421780562355 OK ( 2.04 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.71 sec) HF_gapw_all_LB.inp -98.78814781392245 OK ( 0.74 sec) OF_gapw_all_lsd_LB.inp -174.10093735008610 OK ( 2.11 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.45 sec) He2-all.inp -5.00398521082517 OK ( 0.65 sec) He2-all-md.inp -5.02915069972225 OK ( 3.47 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 0.70 sec) H2O-gapw-all_noortho.inp -75.88145710711731 OK ( 2.43 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.68 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.68 sec) Be_GAPW.inp -14.78558413889317 OK ( 0.46 sec) Na_atom.inp -154.80563563672357 OK ( 3.93 sec) h2o_dist.inp -17.10541211309455 OK ( 2.08 sec) H2S-gapw-gop.inp -11.25667348799475 OK ( 1.83 sec) H2S-gapw-ot.inp -11.03318649928667 OK ( 0.79 sec) H2S-gapw-gop-ot.inp -11.25777225805329 OK ( 2.24 sec) xrd.inp - OK ( 1.13 sec) HF_gapw_TPSS.inp -100.48458714819368 OK ( 27.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw (98 of 255) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-1 (110 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.90 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.71 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.58 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.75 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.85 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.43 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.81 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.01 sec) no-gapw-4.inp 0.380130E+03 OK ( 3.74 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.70 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.84 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.57 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.05 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.31 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.30 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.99 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.40 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.48 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.57 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.55 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.97 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-6 (99 of 255) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-4 (111 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 1.45 sec) graphite2.inp -0.197272966942E+02 OK ( 1.79 sec) graphite3.inp -0.195249325147E+02 OK ( 1.49 sec) graphite-stm.inp - OK ( 18.19 sec) graphite-lumo.inp -15.517030 OK ( 4.36 sec) graph_b111.inp 2.15956188E+01 OK ( 24.35 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 29.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nonortho (91 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-4 (112 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504458423 OK ( 2.85 sec) H2O-trunc-auto.inp -75.99943504458422 OK ( 2.81 sec) H2O-coul-0.inp -76.02314790926955 OK ( 1.99 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.43 sec) CH3-trunc-auto.inp -39.13005530688502 OK ( 3.54 sec) CH3-trunc-1.inp -39.36116309707275 OK ( 4.43 sec) CH3-trunc-auto-md.inp -0.387264302079E+02 OK ( 7.86 sec) CH3-coul-0.inp -39.39910229689027 OK ( 3.81 sec) h2o-respa.inp -76.02310918725324 OK ( 17.41 sec) h2o-respa_restart.inp -76.02267217093869 OK ( 12.72 sec) H2O-id-auto.inp -88.00800458675101 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-periodic (96 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-3 (113 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.39 sec) H2O-print.inp -17.13993294347306 OK ( 3.83 sec) H2O-OT-1.inp -17.13993288711849 OK ( 1.63 sec) H2O-OT-2.inp -17.13993271169255 OK ( 1.38 sec) H2O-OT-3.inp -17.14010565296124 OK ( 5.03 sec) H2O-OT-4.inp -17.13983663796185 OK ( 0.81 sec) H2O-OT-5.inp -17.14028120016572 OK ( 0.45 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.70 sec) H2-1.inp -0.81434928939885 OK ( 2.17 sec) H2-2.inp -0.80551808334119 OK ( 1.51 sec) H2-3.inp -0.81893458480537 OK ( 1.98 sec) Ar-14.inp -20.95260103651539 OK ( 0.31 sec) Ar-15.inp -20.94915328744438 OK ( 0.41 sec) Ar-16.inp -20.95260103651539 OK ( 0.28 sec) Ar-17.inp -20.94915310647806 OK ( 0.33 sec) Ar-18.inp -20.95260103651540 OK ( 0.27 sec) Ar-19.inp -20.94915329488924 OK ( 0.33 sec) Ar-20.inp -20.95260103651539 OK ( 0.26 sec) Ar-21.inp -20.94915329581156 OK ( 0.37 sec) H2O-7.inp -16.61131960956055 OK ( 0.39 sec) H2O-8.inp -16.81098263922691 OK ( 1.33 sec) H2O-9.inp -16.81101028393630 OK ( 0.84 sec) H2O-10.inp -16.81101154661029 OK ( 1.02 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.43 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 1.80 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 2.77 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.80 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.42 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.36 sec) H2O-bs_input.inp -17.13993294347306 OK ( 1.31 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.52 sec) H2O-broyden-2.inp -17.16049547987247 OK ( 2.55 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 2.13 sec) H2O-magnetic.inp 0.00000000 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-1 (100 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-2 (114 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-4 CO.inp -111.98853660284671 OK ( 0.74 sec) CO_xastpxfh.inp -92.34078808086026 OK ( 1.94 sec) CO_xastpxfh_locall.inp -92.76703520816075 OK ( 2.71 sec) CO_xastpxfh_150Ry.inp -92.84739365620349 OK ( 3.33 sec) CO_xastpxfh_pdos.inp -92.34078808086026 OK ( 2.69 sec) H2O_gpw.inp -17.10774257570857 OK ( 3.57 sec) Ne-BP.inp -128.04346037104062 OK ( 2.65 sec) H2O_gpw_full_gapw.inp -17.10774257570844 OK ( 3.37 sec) H2O_Onopaw.inp -17.10774257570877 OK ( 3.33 sec) H2O_allnopaw.inp -16.14000416646707 OK ( 33.25 sec) H2O_Hnopaw_pp.inp -14.67461500143101 OK ( 0.54 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.48 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.69 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.58 sec) H2O_Onopaw_gop.inp -17.10699808931147 OK ( 2.87 sec) Fe.inp -1169.32261586006030 OK ( 0.81 sec) H2O_constant_extpot_GAPW.inp -17.15693243216058 OK ( 4.32 sec) H2O_uniform_efield_GAPW.inp -17.15696477358617 OK ( 7.34 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-4 (92 of 255) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-3 (115 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 6.39 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 6.44 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 6.20 sec) O2-UKS-NMR-4.inp 0.714228E+03 OK ( 2.76 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.40 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 6.16 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.43 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 6.63 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.20 sec) O2-UKS-NMR-10.inp 0.681233E+03 OK ( 6.84 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.64 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-uks-1 (95 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hole-funct (116 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 5.82 sec) H2_dist_0.9_pao.inp -1.153696829899703 OK ( 6.87 sec) H2_dist_1.2_pao.inp -1.105593015895803 OK ( 5.06 sec) H2_dist_0.9_GP.inp -1.153605590905386 OK ( 0.65 sec) H2_dist_0.9_NN.inp -1.153602373736246 OK ( 2.69 sec) H2_dist_0.9_LAZY.inp -1.153510619358255 OK ( 0.59 sec) H2_GP_pot_checkforces.inp - OK ( 4.07 sec) H2_GP_overlap_checkforces.inp - OK ( 3.85 sec) H2_GP_r12_checkforces.inp - OK ( 4.53 sec) H2_LAZY_checkforces.inp - OK ( 4.17 sec) H2_NN_r12_checkforces.inp - OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-4 (104 of 255) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/MC/regtest (117 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 7.91 sec) CH3_GPW.inp -7.299545357478258 OK ( 12.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-3 (113 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-2 (118 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703269 OK ( 12.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sccs-2 (114 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-bs (119 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kind ch2o_1.inp -22.56644338703090 OK ( 0.79 sec) ch2o_2.inp -22.56644338703099 OK ( 0.67 sec) ch2o_3.inp -59.93603129436881 OK ( 0.79 sec) ch2o_4.inp -59.93603129436908 OK ( 0.67 sec) ch2o_5.inp -22.56644338703100 OK ( 0.71 sec) ch2o_6.inp -59.93603129436892 OK ( 0.69 sec) ch2o_7.inp -22.56644338703100 OK ( 0.77 sec) ch2o_8.inp -22.56644338703100 OK ( 0.60 sec) ch2o_9.inp -22.56644338703093 OK ( 0.71 sec) H2_upf.inp -1.13501866671459 OK ( 8.12 sec) H2O_upf.inp -17.11482921469273 OK ( 12.47 sec) CH2O_upf.inp -22.74204000307881 OK ( 18.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-kind (105 of 255) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-filtermat (120 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725408885 OK ( 6.76 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 8.52 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 17.82 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 18.21 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 1.91 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 1.98 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550723 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-1 (103 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-4 (121 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562495 OK ( 4.59 sec) almo-no-deloc.inp -137.557304847840470 OK ( 4.31 sec) s-almo-no-deloc.inp -376.101195108668776 OK ( 9.17 sec) s-almo-no-deloc-odd-ne.inp -115.255611340440822 OK ( 8.41 sec) FH-chain.inp -98.108319996509238 OK ( 4.55 sec) ion-pair.inp -115.006279639490003 OK ( 41.98 sec) LiF.inp -127.539319485667079 OK ( 21.93 sec) zero-electron-frag.inp -98.728605260076534 OK ( 7.22 sec) matrix-iterate.inp -127.379124535159349 OK ( 27.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-2 (90 of 255) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-7 (122 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.55 sec) h2o_LRraman_loc.inp 0.00915 OK ( 10.27 sec) h2o_LRraman_noort.inp 0.02330 OK ( 5.03 sec) H2O_md_polar.inp 0.63549 OK ( 25.14 sec) xTB_LRraman.inp 0.80485 OK ( 0.20 sec) xTB_LRraman_loc.inp 0.80485 OK ( 0.21 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-polar (106 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-pol (123 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-1 CO.inp -110.24233125201566 OK ( 0.28 sec) CO_xastphh.inp -100.25171072116768 OK ( 0.62 sec) CO_xastphh_r.inp -90.51322995242357 OK ( 1.13 sec) CO_xastpfh.inp -79.09997117400215 OK ( 1.57 sec) CH3SH_xastpfh_overlap.inp -430.51912534155144 OK ( 18.21 sec) CH3SH_xastpfh_list.inp -430.51907934798203 OK ( 5.10 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 8.61 sec) c8_pmix_gapw_all_xashh.inp -297.77088288759569 OK ( 7.01 sec) c8_broy_gapw_all.inp -303.76231051465646 OK ( 1.75 sec) c8_broy_gapw_all_xashh.inp -296.95066303780362 OK ( 18.04 sec) CO_xastpfh_gsot.inp -79.09997113686536 OK ( 2.50 sec) CO_xastpflex.inp -104.77564814878806 OK ( 6.70 sec) CO_xastpflex_c0.3l0.7.inp -96.35057914303653 OK ( 1.06 sec) CO_xastpflex_c0.3.inp -96.24333752598565 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-1 (102 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-6 (124 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668838062 OK ( 6.56 sec) Al2O3.inp -202.455703790513780 OK ( 5.57 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.81 sec) Co_complex.inp -134.129933980856549 OK ( 1.58 sec) N3_rp_md.inp -270.165560049589089 OK ( 10.41 sec) N3_dp_md.inp -270.165693708852132 OK ( 9.60 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 9.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-4 (112 of 255) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-2 (125 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845347 OK ( 3.48 sec) almo-guess.inp -137.653042892985809 OK ( 8.76 sec) almo-scf.inp -137.652214083394597 OK ( 9.39 sec) almo-d.inp -85.963944792907185 OK ( 12.63 sec) almo-fullx.inp -137.653899517154940 OK ( 4.12 sec) almo-fullx-then-scf.inp -137.653043387275602 OK ( 7.03 sec) almo-then-wannier.inp -137.653091045560558 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-1 (110 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-2-1 (126 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931273 OK ( 4.38 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 5.59 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 1.04 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 1.06 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.37 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730225 OK ( 2.08 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.75 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835271 OK ( 5.16 sec) CH_GV09_1.0.inp -4.43307760727189 OK ( 8.62 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 9.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hole-funct (116 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-2 (127 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.97 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.25 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 1.78 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.26 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.91 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.60 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.73 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.86 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.52 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.59 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.29 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.04 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.36 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.22 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.34 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.33 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.01 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.09 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.06 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.08 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.86 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.82 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.33 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.15 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.92 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.42 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.92 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-4 (111 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sparsity (128 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.36 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.28 sec) H2_curvy-1.inp -27.808687287775591 OK ( 2.40 sec) H2_curvy-2.inp -27.808687287775591 OK ( 6.74 sec) H2_curvy-3.inp -27.808687287775591 OK ( 2.34 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.15 sec) H2O-ewindow-01.inp -17.178459065025770 OK ( 7.13 sec) H2O-dft-ecube.inp -51.496123149381347 OK ( 5.02 sec) H2O-dipole.inp 0.48621123 OK ( 3.62 sec) H2O-restart-write.inp -51.496123149381347 OK ( 3.37 sec) H2O-restart-read.inp -51.496123418414030 OK ( 1.64 sec) H2O-restart-read-curvy.inp -51.496124073690716 OK ( 2.28 sec) H2O-curvy-prop.inp -17.163926787927693 OK ( 3.69 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.30 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.34 sec) ch4_DIIS-TRS4.inp -7.995026750654200 OK ( 0.80 sec) cho_DIIS-TRS4.inp -22.137028020221305 OK ( 1.26 sec) C_TRS4.inp -5.308539791070535 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-3 (115 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-2 (129 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 0.36 sec) N3-2.inp -29.65932125325993 OK ( 1.70 sec) N3-3.inp -29.49104040660439 OK ( 2.02 sec) N3-4.inp -29.21393266856405 OK ( 2.06 sec) N3-5.inp -29.50636857426139 OK ( 3.77 sec) N3-6.inp -29.47155900761688 OK ( 2.18 sec) N3-7.inp -29.34245996477603 OK ( 2.58 sec) N3-8.inp -27.49588880551094 OK ( 1.69 sec) N3-9.inp -29.51855068354158 OK ( 1.68 sec) N3-10.inp -29.76885496566556 OK ( 1.09 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.61 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.77 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.25 sec) H2O-1.inp -15.42239209735921 OK ( 0.27 sec) H2O.inp -17.16150637179439 OK ( 1.37 sec) H2O-dist-1.inp -34.28553811389432 OK ( 0.57 sec) H2O-dist-2.inp -34.28553811389431 OK ( 0.58 sec) H2O-dist-3.inp -34.28553811389431 OK ( 0.61 sec) H2O-dist-4.inp -34.28553811389431 OK ( 0.61 sec) H2O-dist-8.inp -33.47012389901159 OK ( 0.24 sec) H2_trip.inp -0.71619563505473 OK ( 0.68 sec) C-sic-1.inp -5.25260234791280 OK ( 1.20 sec) C-sic-2.inp -5.28420620593517 OK ( 0.93 sec) C_ot.inp -5.33746454516257 OK ( 0.48 sec) C_fermi.inp -5.34109284627949 OK ( 0.38 sec) Al_fermi.inp -8.17296838739047 OK ( 3.27 sec) H2O-plan-2.inp - OK ( 1.98 sec) H2O-plan-3.inp - OK ( 19.10 sec) H2O-broy.inp -15.92280592863547 OK ( 0.54 sec) H2O-dist-17.inp -33.47012389901159 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-2 (109 of 255) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-2 (130 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.34 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.14 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.52 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.36 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.13 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.71 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.45 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.35 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.25 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.27 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.40 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.61 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.31 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.29 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-1 (108 of 255) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest (131 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.61 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.29 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.95 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.22 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 1.14 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.37 sec) liquid.inp -0.857747949868E+02 OK ( 1.56 sec) wat125.inp -0.201482786158E+01 OK ( 0.58 sec) wat125_Tanneal.inp 125.767 OK ( 0.55 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.54 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.64 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.32 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.31 sec) acn-2.inp - OK ( 0.79 sec) H2OFe-5_75-2.inp - OK ( 0.51 sec) I3.inp 0.130398739829E+02 OK ( 0.14 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-5 (107 of 255) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-1 (132 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508270 OK ( 4.74 sec) H2O_DSD-BLYP.inp -76.311305833142555 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-2 (130 of 255) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-dm (133 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743438 OK ( 2.17 sec) H2O-3.inp -23.374149178307945 OK ( 7.63 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 8.69 sec) Periclase.inp -44.998481897025613 OK ( 2.69 sec) Periclase_2.inp -42.823082156795863 OK ( 6.37 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.48 sec) LM-KSDO.inp -5270.28169316244475 OK ( 4.67 sec) LM-KSDO-D.inp -5270.37710158078698 OK ( 6.78 sec) SiO2.inp -2190.75485771895046 OK ( 10.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-2 (118 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-md-extrap (134 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.76 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.99 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.79 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.03 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.72 sec) c2h2_list-1.inp 0.287924E+03 OK ( 4.40 sec) no_list-1.inp 0.111932E+04 OK ( 3.73 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.12 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.97 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.56 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.19 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.49 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-4 (121 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-3 (135 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.99 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.02 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.55 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.45 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.12 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.43 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.38 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.81 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.68 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.74 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.69 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.10 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.14 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.15 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.18 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.23 sec) cubane_15.inp 0.1143720633 OK ( 0.52 sec) cubane_0.inp 0.1143720633 OK ( 0.54 sec) cf_genpot_debug.inp - OK ( 0.21 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.12 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.28 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.70 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.57 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.58 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.55 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.38 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-6 (124 of 255) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-3 (136 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456773 OK ( 0.06 sec) ch2o.inp -475.58698781898636 OK ( 0.08 sec) ch4.inp -180.05471494670994 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.17 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.29 sec) h2op.inp -325.35457974557693 OK ( 0.09 sec) hcn.inp -346.49686119222855 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.19 sec) nh4.inp -256.98965446201566 OK ( 0.09 sec) st.inp -2068.33296097919447 OK ( 0.57 sec) ch4-ot.inp -180.05385433112991 OK ( 0.21 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 4.90 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.32 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.30 sec) hf_z.inp -499.28113628477752 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.63 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.04 sec) b2h6_pm6.inp -191.26932146375430 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.18 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.16 sec) md.inp -233.396761017508652 OK ( 3.17 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.38 sec) hcl.inp -279.22122951626670 OK ( 3.09 sec) hcl_ot.inp -279.22471953337276 OK ( 10.21 sec) hcl_z.inp -279.21403016786417 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-2-1 (126 of 255) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-2 (137 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400344 OK ( 6.17 sec) si8_broy_kry.inp -31.06534449903437 OK ( 8.92 sec) si8_broy_kry_r.inp -31.06537126808897 OK ( 18.14 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.24 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.92 sec) si8_broy_lsd.inp -31.14863007679919 OK ( 11.46 sec) md-01.inp -0.116386167908E+01 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-7 (122 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-epr-1 (138 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 17.53 sec) deca_cg.inp -0.710872118265616 OK ( 0.47 sec) deca_sc.inp -0.252779471272460 OK ( 0.84 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949824 OK ( 3.57 sec) nacl_sc.inp -160.303854183861347 OK ( 5.22 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.51 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.87 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 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-2020-09-19_23-01-49/tests/Fist/regtest-pol (123 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-4 (139 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.14 sec) Ar-ref-2.inp -42.09263109461522 OK ( 1.55 sec) Ar-ref-3.inp -42.11488990470017 OK ( 7.95 sec) Ar-ref-4.inp -42.28547136845754 OK ( 10.58 sec) Ar-ref-5.inp -42.11488990470012 OK ( 3.90 sec) Ar-ref-6.inp -42.28547136845753 OK ( 4.45 sec) Ar-ref-7.inp -42.28547136845759 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sparsity (128 of 255) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-3 (140 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833866276 OK ( 14.29 sec) cu2cl6_m3_std.inp -169.43148332506874 OK ( 14.67 sec) cu2cl6_m1_clp6cud9.inp -183.98920658858930 OK ( 13.90 sec) cu2cl6_m3_clp6cud9.inp -183.76051965980986 OK ( 14.94 sec) o2.inp -31.67129696553995 OK ( 12.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-bs (119 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-3 (141 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320125 OK ( 5.25 sec) CH3_B2PLYP_allelec.inp -39.834792818663999 OK ( 11.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-3 (135 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-excl-R (142 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.97 sec) MC_QS_restart.inp -51.34909000 OK ( 3.67 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.39 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.12 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.71 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -.723498E+03 OK ( 0.62 sec) hmc.inp -2.49775342 OK ( 18.91 sec) MC_QS_cluster.inp -123.50714373284490 OK ( 38.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/MC/regtest (117 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-3 (143 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641269497 OK ( 14.60 sec) Si_bulk8-2.inp -31.297821641260054 OK ( 13.97 sec) Si_bulk8-3.inp -31.297821641252320 OK ( 14.10 sec) Si_bulk8-4.inp -31.297821641261852 OK ( 14.69 sec) Si_bulk8-5.inp -31.297821641009932 OK ( 14.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-filtermat (120 of 255) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-excl-G (144 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456773 OK ( 0.04 sec) ch2o.inp -475.58698781898755 OK ( 0.07 sec) ch4.inp -180.05471494670994 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.19 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.30 sec) h2op.inp -325.35457974557693 OK ( 0.10 sec) hcn.inp -346.49686119222855 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.22 sec) nh4.inp -256.98965446201555 OK ( 0.12 sec) st.inp -2068.33296097165203 OK ( 0.73 sec) ch4-ot.inp -180.05385433112991 OK ( 0.22 sec) h2o_lsd-ot.inp -348.56201309940320 OK ( 4.52 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509693 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754912064 OK ( 0.27 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.06 sec) h2op_2.inp -329.25843415467216 OK ( 0.85 sec) h2po4.inp -2630.34613336777602 OK ( 3.59 sec) geom.inp -5484.98115383717959 OK ( 5.11 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700595 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.17 sec) H2O-MNDOD.inp -351.41062850631869 OK ( 0.33 sec) hcl.inp -277.98253318495557 OK ( 0.08 sec) brcl.inp -421.70439235613475 OK ( 0.09 sec) sih_x.inp -96.26092844300445 OK ( 0.08 sec) sih_y.inp -96.26092844300447 OK ( 0.06 sec) tio.inp -349.24954119989445 OK ( 0.09 sec) tio_noheader.inp -349.24954119989445 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278101 OK ( 1.07 sec) h2o_gks_e.inp -312.28506268668451 OK ( 1.06 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.63 sec) ice-ewald-nomol.inp -2502.02061965270104 OK ( 0.61 sec) ice-ewald-r_cut.inp -2502.01852258319468 OK ( 0.55 sec) dimer_atprop.inp -697.08211512092680 OK ( 1.03 sec) h2o_vib.inp 1922.908930 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest (131 of 255) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-2 (145 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797674 OK ( 8.42 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672590 OK ( 9.14 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 10.86 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230162 OK ( 1.87 sec) Ar_neumann.inp -21.07453252008635 OK ( 23.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-1-2 (125 of 255) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lrigpw (146 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287983 OK ( 7.02 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371466 OK ( 7.64 sec) CH3-BP-CAUCHY.inp -7.36936246287983 OK ( 7.14 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 8.36 sec) CH4-BP-MO_DIAG.inp -8.07859057522791 OK ( 4.50 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522790 OK ( 4.26 sec) CH4-BP-NONE.inp -8.07630758920479 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-2 (129 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lrigpw-2 (147 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038395 OK ( 1.63 sec) H2-big-2.inp -27.808422055525526 OK ( 1.52 sec) H2-big-3.inp -27.808586398677392 OK ( 1.60 sec) H2-big-4.inp -27.808505168772378 OK ( 1.67 sec) H2-big-5.inp -18.233645147452169 OK ( 0.70 sec) H2-big-6.inp -18.233645147452169 OK ( 0.55 sec) H2-big-7.inp -27.808422055038388 OK ( 3.10 sec) H2-big-8.inp -27.808422055038395 OK ( 2.75 sec) H2-big-9.inp -27.808395635728736 OK ( 1.51 sec) H2-big-10.inp -27.861568474376202 OK ( 6.52 sec) H2-big-11.inp -27.861588724988732 OK ( 12.19 sec) H2-big-12.inp -27.808422055038395 OK ( 1.63 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.50 sec) H2-big-nimages.inp -27.808422055038395 OK ( 1.41 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.12 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-1 (132 of 255) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-3 (148 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022208 OK ( 1.35 sec) extrap-2.inp -34.29743946996219 OK ( 1.64 sec) extrap-3.inp -34.29743946992716 OK ( 1.55 sec) extrap-4.inp -23.96820620699975 OK ( 1.76 sec) extrap-5.inp -34.29743946992717 OK ( 1.63 sec) extrap-6.inp -34.29743970376058 OK ( 1.52 sec) extrap-7.inp -24.76638357918679 OK ( 1.84 sec) extrap-8.inp -34.29743792263476 OK ( 1.21 sec) extrap-9.inp -34.29743942805223 OK ( 1.79 sec) extrap-10.inp -34.29743946992717 OK ( 1.59 sec) extrap-1-far.inp -34.03789069166123 OK ( 1.37 sec) extrap-2-far.inp -34.03789067208697 OK ( 1.18 sec) extrap-3-far.inp -34.03789067213854 OK ( 1.41 sec) extrap-4-far.inp -34.03789067210333 OK ( 1.22 sec) extrap-5-far.inp -34.03789067213857 OK ( 1.22 sec) extrap-6-far.inp -34.03789055570309 OK ( 1.26 sec) extrap-7-far.inp -34.03789064672499 OK ( 1.44 sec) extrap-8-far.inp -34.03789067213771 OK ( 1.25 sec) extrap-9-far.inp -34.03789088339528 OK ( 1.48 sec) extrap-10-far.inp -34.03789067213855 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-md-extrap (134 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw-cubic (149 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523586 OK ( 8.65 sec) CH3-BP-NONE_DM.inp -7.36784986947991 OK ( 7.02 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 7.71 sec) CH4-BP-NONE_DM.inp -8.07630758920498 OK ( 4.29 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 5.16 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825748 OK ( 3.74 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-dm (133 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-1 (150 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590100 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-excl-R (142 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-4 (151 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.31 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.74 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.70 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.67 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.68 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.72 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.63 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.60 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.04 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.27 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.25 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.23 sec) loop.inp -0.110975214201E+01 OK ( 0.32 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.11 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.10 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.87 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.22 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.42 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.25 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.23 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.21 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.73 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.71 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.15 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.66 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.71 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.67 sec) nh3-meta-walks_2r.inp 0.146633526506E-01 OK ( 0.61 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424966 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-4 (139 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-3 (152 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-excl-G (144 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-4 (153 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.66 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.96 sec) dftd3_t6.inp -84.2986351038 OK ( 4.05 sec) dftd3_t7.inp -84.2986244998 OK ( 3.89 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.32 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.59 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.52 sec) dftd3_t11.inp -84.2986400085 OK ( 4.08 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.36 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.67 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.66 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.67 sec) argon-vdW-DF1.inp -85.04054534692183 OK ( 1.48 sec) argon-vdW-DF2.inp -85.20254545254927 OK ( 1.64 sec) argon-vdW-DF-cx.inp -84.54205188165827 OK ( 1.55 sec) argon-vdW-DF1-C09.inp -84.50117957603335 OK ( 1.58 sec) argon-vdW-DF-optB88.inp -84.83650261177438 OK ( 2.70 sec) argon-vdW-DF-optPBE.inp -84.83934531955913 OK ( 2.86 sec) argon-vdW-DF2-b86r.inp -84.62927314675949 OK ( 1.46 sec) argon-vdW-DF-cx0p.inp -42.30331559084074 OK ( 20.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-2 (127 of 255) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/LIBTEST (154 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223284 OK ( 5.64 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401850 OK ( 2.52 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 2.67 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702184 OK ( 6.37 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245461309 OK ( 2.38 sec) Li-hybrid-MCY3.inp -7.46323602712928 OK ( 9.51 sec) Ne-hybrid-MCY3.inp -128.86159937469301 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-3 (141 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-5-vib (155 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.36 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.70 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.23 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.34 sec) al2o3.inp -0.281494799779E+03 OK ( 0.85 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.45 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.44 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.44 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.50 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.54 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.23 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.17 sec) NaCl.inp -0.754271873807E+02 OK ( 0.57 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.45 sec) water_2_TS.inp -0.0007023080 OK ( 3.22 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.04 sec) argon.inp -0.0001787063 OK ( 2.46 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.42 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.29 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.82 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 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 ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-3 (140 of 255) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-stress (156 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.41 sec) H2O-meta.inp -17.16168353866058 OK ( 4.30 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.85 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.01 sec) H2O-meta_res2.inp -17.16019189141383 OK ( 2.75 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 2.62 sec) H2O-tpss.inp -34.47564039700901 OK ( 2.25 sec) H2O-tpss_new.inp -34.47564039700900 OK ( 2.30 sec) farming.inp - OK ( 4.30 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.38 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.61 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-2 (137 of 255) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-1 (157 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 27.71 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042300 OK ( 14.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ps-implicit-2-3 (136 of 255) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-4 (158 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346214491846 OK ( 9.47 sec) H2O_B2PLYP.inp -76.294872753305029 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-double-hybrid-1 (150 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-2 (159 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.27 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868799 OK ( 5.53 sec) Ru.inp -15.9518066199 OK ( 2.46 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.60 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 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 ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.18 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0620393339 OK ( 0.12 sec) slater_7.inp -2.8616551247 OK ( 0.73 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.22 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751076 OK ( 2.84 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-2 (145 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-3 (160 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137121 OK ( 1.13 sec) C4H10-qmmm-gauss-1.inp -27.99615935897755 OK ( 0.65 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.77 sec) C4H10-qmmm-gauss-3.inp -16.28646466174897 OK ( 1.38 sec) C4H10-qmmm-gauss-4.inp -14.20640099562862 OK ( 1.32 sec) C4H10-qmmm-gauss-5.inp -14.20640099562842 OK ( 1.29 sec) C4H10-qmmm-gauss-6.inp -14.20640099562825 OK ( 1.41 sec) C4H10-qmmm-gauss-7.inp -14.93841856837144 OK ( 1.37 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.71 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.78 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.82 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.07 sec) sio2-qmmm-gauss-1.inp -487.25602648638005 OK ( 1.94 sec) sio2-qmmm-gauss-2.inp -487.31898448590954 OK ( 1.99 sec) sio2-qmmm-gauss-3.inp -488.02714102072395 OK ( 1.09 sec) constr.inp -28.2314151411 OK ( 3.77 sec) C4H10-qmmm-gauss-12.inp -14.20640099562823 OK ( 1.24 sec) constr_hb_mm.inp -30.72831524249792 OK ( 2.73 sec) constr_hb_qm.inp -30.55019251858375 OK ( 2.62 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-3 (143 of 255) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-5 (161 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.46 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.55 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.18 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.47 sec) H2Om.inp -75.90112324269151 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-epr-1 (138 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-laplace-mp2 (162 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/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 ( 0.10 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.02 sec) c_27_Fe2C.inp - OK ( 0.03 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.03 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.12 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 ( 0.09 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.24 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.14 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-3 (152 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-1 (163 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198518 OK ( 4.83 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522790 OK ( 4.36 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 5.08 sec) CH4-BP-CAUCHY.inp -8.07859057522790 OK ( 4.58 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 4.39 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 4.87 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003743939 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-3 (148 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rpa-cubic-scaling (164 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464042 OK ( 11.29 sec) H2O_ADMM_MP2.inp -17.098151921329382 OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-4 (151 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-3 (165 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.19 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.08 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 ( 0.11 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.03 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.03 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.18 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-2020-09-19_23-01-49/tests/QS/regtest-sym-2 (159 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-2 (166 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.01 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 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 ( 0.02 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 ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.04 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-2020-09-19_23-01-49/tests/QS/regtest-sym-5 (161 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-3 (167 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.24 sec) c_32_B6Cu.inp - OK ( 0.04 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.19 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.28 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.54 sec) c_32_Cr23C6.inp - OK ( 0.44 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.16 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.22 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.13 sec) c_32_Si34.inp - OK ( 0.30 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.20 sec) c_32_UB12.inp - OK ( 0.15 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.08 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.06 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.03 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.41 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-4 (158 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-2 (168 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp - OK ( 0.08 sec) wat_mode_sel_range.inp - OK ( 0.10 sec) wat_md_vib_init.inp 165.644 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.41 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.58 sec) N3dye_vib_bfgs.inp 1503.826940 OK ( 3.82 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.17 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.41 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.34 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.22 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.38 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-5-vib (155 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-3 (169 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-3 CO.inp -113.27555193628866 OK ( 2.70 sec) CO_xastpxhh.inp -103.60211898340074 OK ( 9.03 sec) CO_xastpval.inp -113.27555193676110 OK ( 0.69 sec) CO_xastpxhh_loclist.inp -89.94440292029546 OK ( 1.37 sec) CO_xes_core1homo0.inp -112.77416154443723 OK ( 3.97 sec) CO_xes_core0.5.inp -103.51266887220291 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-3 (160 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-15 (170 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664244 OK ( 2.29 sec) c8_broy.inp -43.77621008751489 OK ( 2.60 sec) c8_broy_gop.inp -44.22132785401332 OK ( 5.07 sec) c8_broy_gapw.inp -41.31719460954844 OK ( 3.76 sec) c8_broy_gapw_gop.inp -41.82739236901031 OK ( 7.45 sec) Ne_nlcc_md.inp -70.15254024270438 OK ( 5.21 sec) c8_broy_elpa.inp -43.77621008751294 OK ( 2.73 sec) Ne_GAPW_nlcc_md.inp -70.17028025545667 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-4 (153 of 255) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-2 (171 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731291788 OK ( 9.25 sec) H2_tz2p_lri_diag.inp -1.05776908392009 OK ( 3.36 sec) H2_tz2p_lri_ot.inp -1.10263848158304 OK ( 3.04 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.98 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.94 sec) O2_debug_ints.inp - OK ( 2.53 sec) H2O_lri_stress.inp -17.14960221355906 OK ( 2.15 sec) H2O_lri_inv_autoselect.inp -17.14529622380897 OK ( 0.98 sec) H2O_lri_shg.inp -10.25090613732909 OK ( 1.36 sec) H2O_lri_molopt.inp -17.16068960368319 OK ( 11.80 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lrigpw (146 of 255) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-2 (172 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 11.52 sec) ch3.inp 2.83902801E+01 OK ( 5.86 sec) ch4-admm.inp -7.10694481E+00 OK ( 11.12 sec) h2o.inp 1.26297506E+01 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-stress (156 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-2 (173 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481821 OK ( 8.23 sec) RI_laplace_MP2_CH3.inp -7.261764758834427 OK ( 10.54 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492921 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-laplace-mp2 (162 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-nonscc (174 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.85 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.02 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.06 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 ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.44 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.02 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.14 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sym-1 (163 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-2 (175 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/LIBTEST test_01.inp - OK ( 5.41 sec) test_02.inp - OK ( 1.55 sec) test_pw.inp - OK ( 0.19 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.17 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.08 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.05 sec) dbcsr_multistack.inp - OK ( 0.31 sec) dbcsr_types.inp - OK ( 0.21 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.41 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.37 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.25 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.24 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.23 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.18 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 ( 0.16 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.57 sec) test_eri_mme_accuracy.inp - OK ( 0.99 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.24 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.03 sec) test_eri_mme_performance.inp - OK ( 1.95 sec) test_minimax.inp - OK ( 0.57 sec) test_shg_integrals_01.inp - OK ( 1.81 sec) test_shg_integrals_02.inp - OK ( 0.83 sec) grid_ref_backend_ortho.inp -21.04944231395060 OK ( 0.70 sec) grid_validate_ortho.inp -21.04944231395060 OK ( 0.75 sec) grid_ref_backend_nonortho.inp -18.04976254477435 OK ( 0.41 sec) grid_validate_nonortho.inp -18.04976254477435 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/LIBTEST (154 of 255) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-4 (176 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 1.45 sec) HeH-cdft-newton-fd1.inp -2.432124885903576 OK ( 5.68 sec) HeH-cdft-md-newton-1-1.inp -2.438122049505574 OK ( 3.58 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477656 OK ( 4.34 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477950 OK ( 4.58 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301955 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-3 (165 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-5 (177 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599544678964 OK ( 10.89 sec) 2H2O_dpa_2.inp -34.38594663345904 OK ( 11.17 sec) 2H2O_dpa_3.inp -34.38555839721478 OK ( 11.49 sec) 2H2O_dpa_4.inp -34.32111682223334 OK ( 8.72 sec) 2H2O_dpa_5.inp -34.38555827452518 OK ( 15.46 sec) 2H2O_dpa_6.inp -34.32111671594093 OK ( 13.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lrigpw-2 (147 of 255) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-shell-pol (178 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287983 OK ( 6.56 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287983 OK ( 6.16 sec) CH3-BP-NONE.inp -7.36784986947989 OK ( 6.70 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 7.65 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702660 OK ( 6.70 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348636 OK ( 8.50 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-admm-1 (157 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-stress (179 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.12 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.18 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.19 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.27 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.18 sec) ethene.inp 0.300193181240E-02 OK ( 0.32 sec) butane.inp 0.465913117368E-01 OK ( 0.91 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.11 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.35 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.50 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.36 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.37 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.31 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.38 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.31 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.13 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.30 sec) h2po4.inp -0.793833783008E+01 OK ( 0.74 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.64 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.41 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.02 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-2 (166 of 255) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hirshfeld (180 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.32 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.52 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.71 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.64 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.85 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.88 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.02 sec) ace_ala_nme_pm6_07.inp -67.527158015932855 OK ( 1.66 sec) ace_ala_nme_pm6_08.inp -67.527158187577925 OK ( 1.69 sec) ace_ala_nme_pm6_09.inp -67.527158187577925 OK ( 1.64 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.96 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.96 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.88 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.20 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.38 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-2 (172 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-image (181 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.11 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.79 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.21 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.98 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.01 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.15 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.66 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.98 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.48 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.73 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.28 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.03 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.06 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 1.03 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469567 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-2 (168 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-4 (182 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.47 sec) H+.inp 0.016349647995117 OK ( 0.50 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.26 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632448 OK ( 0.06 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.20 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.00 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.33 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.97 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.97 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.71 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.43 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.70 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.18 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.84 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-3 (167 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-meta (183 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.54 sec) HeH-cdft-newton-fd1backward.inp -2.80099283487699 OK ( 1.43 sec) HeH-cdft-newton-fd2.inp -2.71319899185001 OK ( 2.06 sec) HeH-cdft-newton-fd1central.inp -2.76357608798784 OK ( 2.01 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852897472992 OK ( 5.08 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516504 OK ( 1.26 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811922889 OK ( 6.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-2 (173 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-2 (184 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581139 OK ( 2.64 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728218 OK ( 3.58 sec) CH3-hybrid-handh-lsd.inp -39.50416074421293 OK ( 3.58 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535483 OK ( 3.38 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303132 OK ( 3.24 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 3.36 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-2 (171 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine-2 (185 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.12 sec) ch2o-r.inp -5.81373413468792 OK ( 0.12 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.02 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.56 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.67 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.49 sec) h2o-32_4.inp -131.07520911521169 OK ( 2.69 sec) MoS.inp -2.99616182900092 OK ( 0.38 sec) n2.inp -4.86560729572791 OK ( 0.57 sec) s2.inp -4.83731808711857 OK ( 0.13 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.70 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.57 sec) si_kp2.inp - OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/DFTB/regtest-nonscc (174 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-1 (186 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.06 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.21 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.63 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.84 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.12 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005365389 OK ( 6.71 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644225512 OK ( 5.86 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 8.99 sec) G0W0_OH_PBE.inp 11.80 OK ( 9.42 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.27 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gw-cubic (149 of 255) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-1 (187 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137067289 OK ( 6.84 sec) si8_lsd_broy_wc_list.inp 992.1693045914 OK ( 6.61 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824002 OK ( 6.81 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 7.02 sec) c8_kerker.inp -44.11857062837847 OK ( 1.53 sec) c8_pmix.inp -43.56688833744339 OK ( 1.56 sec) c8_pmix_gapw.inp -41.11266625407829 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-6-3 (169 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/DFTB/regtest (188 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.34 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.43 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.33 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.13 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.11 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.29 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.46 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.28 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.69 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.56 sec) sod.inp 0.119421504330E+02 OK ( 0.22 sec) sod2.inp 0.119421504330E+02 OK ( 0.24 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.04 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.18 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.08 sec) H2O-ST_debug.inp 0.0000019830 OK ( 3.85 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.23 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.21 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.79 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.79 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-2 (175 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/xTB/regtest (189 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-4 4ring1.inp -596.99320476510616 OK ( 2.37 sec) 4ring2.inp -596.99253712398786 OK ( 2.35 sec) 5ring1.inp -747.21035426294236 OK ( 2.25 sec) 5ring2.inp -747.21035426294213 OK ( 2.14 sec) 5ring3.inp -747.20965558443515 OK ( 2.17 sec) 6ring1.inp -896.90110401254583 OK ( 1.93 sec) 6ring2.inp -896.90118006226942 OK ( 2.00 sec) 6ring3.inp -896.90058084917769 OK ( 1.93 sec) 6ring4.inp -896.90057395795247 OK ( 1.94 sec) 6ring5.inp -896.90289274364420 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-4 (176 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-9 (190 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.32 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.34 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.40 sec) o2_ot_chol_1.inp -31.70785812512970 OK ( 0.45 sec) o2_ot_chol_diis_1.inp -31.82229826058681 OK ( 0.50 sec) o2_ot_lwdn_1.inp -31.70373819277845 OK ( 0.46 sec) o2_ot_lwdn_diis_1.inp -31.81621403029155 OK ( 0.56 sec) h2o_ot_precond_2.inp -15.99989407904092 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407904092 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167222 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167222 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079420190 OK ( 0.19 sec) h2o_ot_precond_8.inp -15.97103079420190 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.17 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.22 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741735973 OK ( 0.23 sec) no_ot_precond_8.inp -24.50843741735973 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.24 sec) no_ot_precond_11.inp -24.51330398781536 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine-2 (185 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-gapw (191 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.39 sec) htest_2.inp -17.14603641519601 OK ( 0.36 sec) htest_3.inp -17.14603641519601 OK ( 0.48 sec) htest_4.inp -17.14603641519601 OK ( 0.41 sec) htest_5.inp -17.14603641519601 OK ( 0.36 sec) htest_6.inp -17.14603641519601 OK ( 0.70 sec) htest_7.inp -17.13771713041177 OK ( 0.46 sec) htest_8.inp -17.13771713041178 OK ( 0.49 sec) htest_9.inp -17.13771713041178 OK ( 0.85 sec) hlsd_1.inp -16.81101156813314 OK ( 0.78 sec) hlsd_2.inp -16.81101156813314 OK ( 1.01 sec) hlsd_3.inp -16.81101156813314 OK ( 0.65 sec) hlsd_4.inp -16.81101156813314 OK ( 0.74 sec) hlsd_5.inp -16.81101156813314 OK ( 0.97 sec) hlsd_6.inp -16.80070757658133 OK ( 0.95 sec) hlsd_7.inp -16.80070757658133 OK ( 0.89 sec) hlsd_8.inp -16.80070757658133 OK ( 1.27 sec) hlsd_9.inp -16.80070757658133 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hirshfeld (180 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-1 (192 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.85 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.70 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.62 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.58 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.69 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-5 (177 of 255) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.37 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.37 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.39 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.30 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.37 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.36 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.26 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452886E-02 OK ( 7.33 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.62 sec) mtd_test0_cuthill.inp -0.876148635007E-02 OK ( 6.81 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 7.02 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-15 (170 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-4 (193 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-1 (194 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.15 sec) fdeb_1.inp - OK ( 1.00 sec) fdeb_2.inp - OK ( 1.06 sec) fdeb_3.inp - OK ( 0.83 sec) fdeb_4.inp - OK ( 1.05 sec) fdeb_5.inp - OK ( 0.82 sec) fdeb_6.inp - OK ( 1.25 sec) fdeb_7.inp - OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/DFTB/regtest (188 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-chi-1 (195 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.33 sec) H2-vib_tc.inp -5.75148845 OK ( 6.03 sec) H2O-2.inp -17.14619644944913 OK ( 0.94 sec) H2O-3.inp -17.14553123442895 OK ( 0.98 sec) H2O-4.inp -17.14677584577025 OK ( 0.96 sec) ZrO.inp -62.20520122490141 OK ( 0.58 sec) Ar-12.inp -21.04251999575905 OK ( 0.78 sec) Ar-13.inp -21.12624107439707 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-2-1 (186 of 255) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976322 OK ( 4.66 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976318 OK ( 4.80 sec) Cu-H2-qmmm-image-2.inp -1.15440438005042 OK ( 4.57 sec) Cu-H2-qmmm-image-3.inp -1.11673069976336 OK ( 7.83 sec) Cu-H2-qmmm-image-4.inp -1.11520145054552 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-image (181 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-14 (196 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-10 (197 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490504 OK ( 11.51 sec) H2O-02.inp -17.157097357548061 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-2 (184 of 255) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 3.54 sec) 2gly_IT-NEB-CV.inp -1.78745287525015 OK ( 4.73 sec) 2gly_IT-NEB-CV-res.inp -1.79824935495145 OK ( 1.49 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294928436 OK ( 7.50 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84482924521393 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-4 (182 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine (198 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-1 (199 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 20.50 sec) acid_water_meta.inp -79.84585655596963 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-meta (183 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest_2 (200 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.16 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.21 sec) epc_1.inp -5.77019903377017 OK ( 0.21 sec) epc_2.inp -5.77017237051011 OK ( 0.19 sec) epc_3.inp -5.77019903377017 OK ( 0.23 sec) epc_4.inp -5.77021119370206 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.20 sec) fdeb_2.inp - OK ( 1.21 sec) fdeb_3.inp - OK ( 0.98 sec) fdeb_4.inp - OK ( 1.37 sec) fdeb_5.inp - OK ( 0.95 sec) fdeb_6.inp - OK ( 1.21 sec) fdeb_7.inp - OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/xTB/regtest (189 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-1 (201 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.25 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 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 ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.11 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.08 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.96 sec) argon.inp -0.211229963864E+00 OK ( 0.72 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.75 sec) water_1.inp 0.374760458659E-02 OK ( 1.04 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.14 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.94 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-1-1 (194 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-2 (202 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052112948 OK ( 3.22 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.32 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.59 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.39 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.33 sec) dftd3src1.inp -0.02610167828267 OK ( 5.41 sec) dftd3src2.inp -0.01190472610032 OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dft-vdw-corr-1 (187 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-2-erf (203 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429054545 OK ( 16.48 sec) input_shell.inp -178.836492432616893 OK ( 17.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-shell-pol (178 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-md-lgvregion (204 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.66 sec) HeH-cdft-secant.inp -2.43380161366954 OK ( 2.53 sec) HeH-cdft-broyden-bt1.inp -2.43247404298122 OK ( 3.79 sec) HeH-cdft-broyden-bt2.inp -2.43226496743079 OK ( 3.90 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891357 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-4-1 (192 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-2-swave (205 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.37 sec) crys_per_qmmm_anal.inp -0.03306937253912 OK ( 2.20 sec) crys_per_qmmm_spln.inp -0.03306936689210 OK ( 2.33 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.41 sec) acn-qmmm-re.inp -14.78512402428075 OK ( 0.62 sec) acn-conn-1.inp -291.98859133998508 OK ( 2.42 sec) wat_nacl.inp -16.691503876247431 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-4 (193 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-8 (206 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728829 OK ( 2.46 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.72 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475110 OK ( 7.15 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-gapw (191 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-2 (207 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.89 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.06 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.76 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.10 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.80 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.93 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-14 (196 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-eda (208 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.15 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.65 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.58 sec) nh3-meta-2.inp 0.646119453293E-02 OK ( 0.58 sec) nh3-meta-3.inp 0.256487807804E-02 OK ( 0.57 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.29 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.58 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.42 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.81 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.79 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-10 (197 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-gauss (209 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.70 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.69 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.74 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.70 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.55 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.66 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.55 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.69 sec) Si_tersoff_qmmm.inp -3418.06809308936499 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/SE/regtest_2 (200 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-3 (210 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668621 OK ( 2.01 sec) water-cdft-1.inp 7.980507208154 OK ( 0.44 sec) water-cdft-2.inp 7.980507208154 OK ( 0.46 sec) water-cdft-3.inp 7.980507208154 OK ( 0.46 sec) water-cdft-4.inp 7.980507208154 OK ( 0.45 sec) water-cdft-5.inp 7.980507208154 OK ( 0.46 sec) water-cdft-6.inp 7.980507208154 OK ( 0.46 sec) water-cdft-9.inp 9.993315307080 OK ( 4.97 sec) water-cdft-7.inp 7.895327942825 OK ( 0.42 sec) water-cdft-8.inp 7.980463707323 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-1 (199 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-epr-2 (211 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.88 sec) h2o_ot_refine_2.inp -17.09533893327908 OK ( 0.83 sec) h2o_ot_refine_diis_1.inp -17.16034285286429 OK ( 0.89 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.97 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.53 sec) o2_ot_refine_2.inp -31.29867256671333 OK ( 1.34 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.64 sec) o2_ot_refine_diis_2.inp -31.26277230138908 OK ( 1.50 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.30 sec) o2_ot_refine_roks.inp -31.23722653728788 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine (198 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-1-vib (212 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 17.23 sec) C2H4_GRRM.inp -13.92453880694766 OK ( 0.36 sec) h2o_GRRM.inp 1465.675518 OK ( 2.92 sec) C2H4_frozen_GRRM.inp -13.92453880694766 OK ( 0.30 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.17 sec) C2H4_SCINE.inp -13.13721155240763 OK ( 0.72 sec) h2o_SCINE.inp 1465.675518 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gpw-9 (190 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-all-electron (213 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.14 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.41 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 6.43 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-chi-1 (195 of 255) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-1 (214 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008488 OK ( 6.93 sec) Li.inp -7.442887463667494 OK ( 8.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mp2-1 (201 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FARMING/regtest-1 (215 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.20 sec) NO2-ROKS.inp -203.77833570926890 OK ( 2.85 sec) C-levelshift.inp -37.44694658478318 OK ( 1.32 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.35 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-gapw-2 (202 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-1 (216 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030321 OK ( 1.47 sec) langevin_regions-2.inp -34.29678091855337 OK ( 1.30 sec) langevin_regions-3.inp -34.28350497030321 OK ( 1.41 sec) langevin_regions-4.inp -34.28727330166293 OK ( 1.39 sec) langevin_regions-5.inp -34.36743843099433 OK ( 1.80 sec) langevin_regions-6.inp -34.36335813031241 OK ( 1.84 sec) langevin_regions-7.inp -34.37404120268176 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-md-lgvregion (204 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-9 (217 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/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-2020-09-19_23-01-49/tests/Fist/regtest-gauss (209 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine-3 (218 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 3.20 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.53 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.53 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.18 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 4.05 sec) SiC-stress-tpss.inp 1.331451E+00 OK ( 23.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-stress (179 of 255) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-11 (219 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615062 OK ( 1.63 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.41 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.45 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.35 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.46 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.46 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.63 sec) HeH-cdft-5.inp 0.1451730892935 OK ( 0.84 sec) HeH-cdft-6.inp 0.1451730892935 OK ( 0.83 sec) HeH-cdft-7.inp 0.1451730892935 OK ( 0.89 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.38 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-2 (207 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-as (220 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129395 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328613 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429052 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743868 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732479 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300648 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887318 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759366 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715763 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490552 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616096 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601243 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798297 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-2-swave (205 of 255) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054630 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-eda (208 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-1 (221 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-13 (222 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795368 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194751 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860536 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633003 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163767 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092267 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 2.05 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 1.90 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 2.29 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630215 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-2-erf (203 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-3 (223 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.64 sec) G87_2.inp -0.145433971013E+01 OK ( 2.77 sec) G96.inp -0.136974966200E+01 OK ( 2.96 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.05 sec) water.inp -0.217671791223E-04 OK ( 1.08 sec) water_vel.inp 0.326955141887E-03 OK ( 1.02 sec) water_2.inp 0.210987116850E-02 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-8 (206 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-2 (224 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.63 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.46 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-epr-2 (211 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-3-1 (225 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880611 OK ( 1.96 sec) wfn_ex2.inp -636.12635360968045 OK ( 1.43 sec) wfn_ex3.inp -636.12635356503529 OK ( 2.02 sec) wfn_ex4.inp -636.12635359100943 OK ( 1.97 sec) H2O-4.inp -636.04298707894225 OK ( 2.82 sec) LiH.inp 1.045281E+01 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-3 (210 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mom-1 (226 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.74 sec) farming-2.inp - OK ( 0.75 sec) farming-3.inp - OK ( 0.75 sec) farming-4.inp - OK ( 0.78 sec) farming-5.inp - OK ( 0.85 sec) farming-6.inp - OK ( 0.74 sec) farming-7.inp - OK ( 0.83 sec) farming-8.inp - OK ( 0.76 sec) farming-9.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FARMING/regtest-1 (215 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-1 (227 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-9 (217 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-3 (228 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.31 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 ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-11 (219 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/optimize_input/regtest-1 (229 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.73 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.56 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-all-electron (213 of 255) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-spin-spin-1 (230 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.53 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.41 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 2.37 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hybrid-1 (214 of 255) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-properties/resp (231 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.50 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.57 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232668 OK ( 0.78 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232668 OK ( 0.81 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.36 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.35 sec) o2_ot_refine_3.inp -31.60858514413143 OK ( 0.56 sec) o2_ot_refine_4.inp -31.58768162895719 OK ( 0.47 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.18 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.21 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-refine-3 (218 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-2 (232 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760514E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321572E+03 OK ( 0.73 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/optimize_input/regtest-1 (229 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-1 (233 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153342 OK ( 0.82 sec) He_pao_initguess_exp.inp -2.888972913350784 OK ( 0.52 sec) He_pao_initguess_fock.inp -2.888972913350784 OK ( 0.53 sec) He_pao_initguess_rotinv.inp -2.888972913350784 OK ( 0.40 sec) He_pao_initguess_gth.inp -2.888972913350784 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-pao-3 (228 of 255) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-field (234 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.61 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.70 sec) H2-rtp.inp -0.90223968349591 OK ( 1.03 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.33 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.00 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rtp-1 (221 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-3 (235 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775331 OK ( 1.27 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.31 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.19 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-1 (227 of 255) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-optbas (236 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.55 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-13 (222 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-linearscaling (237 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.33 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 1.03 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471836 OK ( 0.76 sec) 2gly_DIIS-SD-2.inp -1.06490775360938 OK ( 1.34 sec) 2gly_DIIS-DNEB.inp -1.91989337360658 OK ( 1.06 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-2 (224 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SWARM/regtest-glbopt-1 (238 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.99 sec) be.inp -14.49107600944466 OK ( 8.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-as (220 of 255) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.44 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.91 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-1 (216 of 255) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.47 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 1.91 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 2.29 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572368 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-cdft-3-1 (225 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/TAMC/regtest (239 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS (240 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.28 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SE/regtest-3-1 (233 of 255) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-3 (241 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lsroks (242 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-field (234 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-lrigpw (243 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.80 sec) ch4-gapw-issc-2.inp 0.1124123675279300E+01 OK ( 0.97 sec) no-gapw-issc-1.inp 0.2411285287537910E+03 OK ( 1.05 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.40 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.79 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-spin-spin-1 (230 of 255) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-2 (244 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 0.99 sec) h2o_pbe_mom_s1.inp -16.95846444426296 OK ( 0.91 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 1.01 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 0.87 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.03 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.87 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-mom-1 (226 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-fftw (245 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.44 sec) CH3OH_periodic.inp 2.456029 OK ( 0.42 sec) graphite.inp -1.073313 OK ( 2.11 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.41 sec) graphite_REPEAT.inp 0.006058 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-properties/resp (231 of 255) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.58 sec) w3-filter.inp -51.14051793254023 OK ( 1.09 sec) w3-filter-2.inp -78.30555080313954 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-linearscaling (237 of 255) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097476 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QMMM/QS/regtest-lrigpw (243 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-quip (246 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-libxc (247 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.84 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/NEB/regtest-3 (241 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-plumed2 (248 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-quip (246 of 255) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sto (249 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-laplace-mp2-cubic (250 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-lsroks (242 of 255) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-4 (251 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-plumed2 (248 of 255) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/ATOM/regtest-libxc (247 of 255) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28422179E-01 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/SWARM/regtest-glbopt-1 (238 of 255) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-trustr (252 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 6.81 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.47 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-3 (223 of 255) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983706 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-fftw (245 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nlmo (253 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-ri (254 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-gal19 (255 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-2 (244 of 255) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.25 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/FE/regtest-3 (235 of 255) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.47 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.64 sec) vib-mixed.inp 2160.693948 OK ( 3.41 sec) dip-mixed.inp -17.248506334913024 OK ( 0.82 sec) vib-int-mixed.inp 2284.489403 OK ( 14.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ot-1-vib (212 of 255) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/TAMC/regtest dimer.inp -31.336010780416309 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/TAMC/regtest (239 of 255) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/Fist/regtest-gal19 (255 of 255) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845345 OK ( 2.07 sec) opt-1.inp -.46916008E+03 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-optbas (236 of 255) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.63 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nmr-2 (232 of 255) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS C.inp -5.33863059845549 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS (240 of 255) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sto H2O_t1.inp -75.65968909942839 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-sto (249 of 255) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846592724 OK ( 5.94 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104860730101 OK ( 5.59 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900226 OK ( 3.65 sec) Cubic_RPA_CH3.inp -7.414901056475355 OK ( 7.77 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948413 OK ( 5.14 sec) RPA_kpoints_H2O.inp -17.384612021187632 OK ( 23.94 sec) RPA_kpoints_H2O_batched.inp -17.384612021324635 OK ( 40.55 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520621 OK ( 8.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-rpa-cubic-scaling (164 of 255) done in 104.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 0.73 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 0.88 sec) H2O-dft-ls-PROOT4.inp -17.031737702676622 OK ( 0.59 sec) H2O-dft-ls-PROOT5.inp -17.031737600350901 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154914 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154921 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154921 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154843 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154914 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154917 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154917 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154921 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-dm-ls-scf-4 (251 of 255) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 9.01 sec) Si-nlmos.inp 118.5296581662 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-nlmo (253 of 255) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718512 OK ( 8.08 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944158 OK ( 8.60 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944147 OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-ri-laplace-mp2-cubic (250 of 255) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781719 OK ( 11.32 sec) FHchain-dogleg.inp -99.282984855903294 OK ( 21.40 sec) water-ionic-md-cauchy.inp -33.942337065602729 OK ( 3.72 sec) ice-block-diag-trustr.inp -137.557304501041529 OK ( 13.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-almo-trustr (252 of 255) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524354012 OK ( 3.91 sec) H2O-hfx-identity.inp -75.70775582870672 OK ( 2.63 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303445919 OK ( 10.92 sec) H2O-hybrid-b3lyp.inp -76.15358900493951 OK ( 0.88 sec) CH-hfx-ri-mo.inp -37.91967383839999 OK ( 0.64 sec) CH-hfx-ri-rho.inp -38.26006228356589 OK ( 5.44 sec) CH3-ADMM.inp -7.36918928538389 OK ( 4.56 sec) CH3-hfx-converged.inp -7.21317273071707 OK ( 15.57 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949196212 OK ( 20.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/tests/QS/regtest-hfx-ri (254 of 255) done in 68.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/QMMM/QS/regtest-1/Ar-qmmm.inp.out : Total energy: : ref = -5.23877205327694 new = -5.23877205331613 relative error : 7.48075774e-12 > numerical tolerance = 7e-12 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_23-01-49 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=85.29, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=34.41009999999999, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=27.33959999999999, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.989499999999948, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.902, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.294000000000006, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3319 Total number of tests 3320 GREPME 0 1 3319 0 3320 X Summary: correct: 3319 / 3320; wrong: 1; 15min Status: FAILED -------------------------------------------------------------------------- Regtest took 890.00 seconds. -------------------------------------------------------------------------- Sat 19 Sep 2020 11:16:38 PM UTC *************************** testing ended ******************************** EndDate: 2020-09-19 23:16:39+00:00