StartDate: 2020-10-21 19:28:30+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: fe04ab922dcd36428ef1171000fc68acc8d83b89 CommitTime: 2020-10-21 14:51:22 +0200 CommitAuthor: Juerg Hutter CommitSubject: xTB pairpotential (A. Hehn) (#1136) Trying to pull image cp2k-toolchain-gcc9... success :-) Trying to pull image cp2k-gcc9... success :-) #################### Running Image cp2k-gcc9 #################### ========== Fetching Git Commit ========== CommitSHA: fe04ab922dcd36428ef1171000fc68acc8d83b89 CommitTime: 2020-10-21 14:51:22 +0200 CommitAuthor: Juerg Hutter CommitSubject: xTB pairpotential (A. Hehn) (#1136) ========== 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 Wed Oct 21 19:39:27 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27 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: fe04ab922dcd36428ef1171000fc68acc8d83b89 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: 2020-10-21 14:51:22 +0200 CommitAuthor: Juerg Hutter CommitAuthorEmail: hutter@chem.uzh.ch CommitSubject: xTB pairpotential (A. Hehn) (#1136) --------------------------- 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 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -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'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/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/spglib-1.15.1/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/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/spglib-1.15.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/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/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 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 3.8.5 ----------------------- 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-2020-10-21_19-39-27/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 (0x00007ffe4c7b1000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f5b50c95000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f5b50c8a000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f5b50c67000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f5b50a61000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f5b50a58000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f5b4e8c9000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f5b4e6e8000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f5b4e420000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f5b4e2d1000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f5b4e2a5000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f5b4e263000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f5b4e246000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f5b4e054000) /lib64/ld-linux-x86-64.so.2 (0x00007f5b54c1d000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f5b4e00a000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm 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 Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/test/UNIT/parallel_rng_types_unittest (1 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/UNIT/parallel_rng_types_unittest (1 of 253) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/test/UNIT/libcp2k_unittest (2 of 253) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/test/UNIT/grid_collocate_unittest (3 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-corr_dipm (4 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-gapw (5 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/UNIT/libcp2k_unittest (2 of 253) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/UNIT/grid_collocate_unittest (3 of 253) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rs-dhft (6 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sos-mp2-lr (7 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rpa-lr (8 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-lr (9 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-xastdp (10 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-negf (11 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-negf-fft (12 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa-axk (13 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa-rse (14 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-hirshfeld (15 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-embed (16 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pod (17 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-1 (18 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-2 (19 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.89 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.52 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.38 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.39 sec) HeH-cdft-3.inp 1.197176182562 OK ( 0.50 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-hirshfeld (15 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-3 (20 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144074 OK ( 6.15 sec) H2O-srLDAlrMP2.inp -14.953293495369525 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rs-dhft (6 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-diag (21 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753310 OK ( 13.28 sec) Cubic_RPA_RSE_H2.inp -1.174785704102109 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa-rse (14 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-1 (22 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661843 OK ( 12.64 sec) H2O-sos-mp2-lr.inp -16.861066997407875 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sos-mp2-lr (7 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-2 (23 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.24 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 21.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-corr_dipm (4 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-3 (24 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260528 OK ( 7.36 sec) H2O-mp2-gpw-lr.inp -16.964068900720935 OK ( 5.42 sec) H2O-ri-mp2-lr.inp -16.861821881789211 OK ( 8.83 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036553 OK ( 17.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-lr (9 of 253) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-4 (25 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556722 OK ( 9.78 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022152 OK ( 5.49 sec) H2O-rpa-axk-lr.inp -16.840956522833174 OK ( 18.85 sec) H2O-rpa-cubic-lr.inp -16.867724875647106 OK ( 10.88 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482757098 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rpa-lr (8 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-5 (26 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-negf li_chain.inp - OK ( 54.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-negf (11 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-debug (27 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.56 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.57 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 0.56 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 0.91 sec) H2O-32-xtb-ls-5.inp -92.315984900840107 OK ( 0.93 sec) H2O-32-xtb-ls-6.inp -92.315984055047494 OK ( 0.89 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 0.81 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.87 sec) H2O-xtb-tc2-1.inp -92.315984177510870 OK ( 0.78 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.79 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.41 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.55 sec) h2o_vib.inp 1465.675518 OK ( 3.96 sec) tmol.inp -41.908538858132431 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-4 (25 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-strong (28 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 63.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-negf-fft (12 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-5 (29 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405791574 OK ( 35.96 sec) RPA_AXK_H2O_svd.inp -17.230359322892323 OK ( 32.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa-axk (13 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Pimd/regtest-1 (30 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.89 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 4.12 sec) H2O-field.inp - OK ( 8.41 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.92 sec) HF-field.inp -5.62817044142138 OK ( 2.11 sec) HF-field-gopt.inp -5.66007154798050 OK ( 0.85 sec) HF-field-debug.inp - OK ( 11.29 sec) HF-dfilter-debug.inp - OK ( 6.42 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.52 sec) HF-dfield.inp -5.66099020966660 OK ( 0.94 sec) HF-dfield-debug.inp - OK ( 6.50 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248345027 OK ( 1.41 sec) HF-loc-field-debug.inp - OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-2 (23 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Pimd/regtest-2 (31 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.23 sec) h2o_rtp.inp -5.76549019124211 OK ( 8.48 sec) h2o_emd.inp -5.76683221354591 OK ( 3.59 sec) si8_wan.inp -14.36403406802526 OK ( 2.35 sec) si_kp.inp -14.75266668155248 OK ( 4.80 sec) tmol.inp -41.90853885813247 OK ( 0.96 sec) ch2o.inp -7.84456570305608 OK ( 0.26 sec) ch2o_print.inp -7.84456570305608 OK ( 0.28 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.35 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.64 sec) ch2o_loc.inp -13.55045387785820 OK ( 1.37 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.98 sec) si_print.inp -14.75266668154375 OK ( 4.36 sec) si_band.inp -14.75266668154375 OK ( 3.69 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.26 sec) graphite-stm.inp -7.91352193418841 OK ( 6.55 sec) si_dos.inp -14.75266668154375 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-3 (24 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-grad (32 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 0.92 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 1.91 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 3.89 sec) He2H-cdft-state-2a.inp 1.994632273690 OK ( 3.44 sec) He2H-cdft-state-2b.inp 1.852668458830 OK ( 1.68 sec) He2H-mixed-cdft-1.inp -6.84813719619845 OK ( 1.54 sec) He2H-mixed-cdft-2.inp -7.90368524273119 OK ( 1.42 sec) He2H-mixed-cdft-3.inp -5.78009324694824 OK ( 1.03 sec) He2H-mixed-cdft-4.inp -6.73674733985600 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-5 (29 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-2 (33 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 46.24 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 43.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-3 (20 of 253) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-2 (34 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.45 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.48 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.34 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 7.14 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.45 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.39 sec) ch3br_nonbond_2.inp -11.78062819229338 OK ( 1.21 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.21 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 33.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-debug (27 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-2 (35 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716029 OK ( 13.78 sec) bn.inp -50.599959228811912 OK ( 18.46 sec) BNH2-sheet.inp -13.641848377424100 OK ( 13.36 sec) FH-chain.strong.inp -98.638850796748471 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-strong (28 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-3 (36 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.06 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.38 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.32 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.76 sec) tmol.inp -41.90853885813247 OK ( 0.65 sec) h2.inp -1.03458111733093 OK ( 0.40 sec) h2_kab.inp -0.99816595710837 OK ( 0.38 sec) h2o-md.inp -185.14802701162751 OK ( 15.98 sec) h2o_str.inp -5.76547341028038 OK ( 4.86 sec) h2o-atprop.inp -185.16704903779581 OK ( 16.84 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.59 sec) si_geo.inp -14.55678348978411 OK ( 3.22 sec) si_kp.inp -14.75431646565681 OK ( 37.38 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-1 (22 of 253) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-p-efield (37 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846681 OK ( 2.17 sec) He2-cdft-diag-1.inp -4.526329437291667 OK ( 2.47 sec) He2-cdft-diag-2.inp -4.526329530761016 OK ( 2.56 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 1.19 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.20 sec) He2-mixed-cdft-diag-3.inp 444.493471275991 OK ( 1.27 sec) He2-mixed-cdft-diag-5.inp 444.493471275991 OK ( 1.31 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.37 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 1.14 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112206781 OK ( 2.55 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417357001 OK ( 2.31 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790158779 OK ( 1.28 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520860 OK ( 14.67 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492816 OK ( 14.56 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075431139 OK ( 18.51 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550179314 OK ( 16.17 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401366 OK ( 8.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-diag (21 of 253) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-stress (38 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 12.21 sec) h2o_polar.inp 0.164538039002E+02 OK ( 18.01 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 9.31 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.83 sec) h2o_gga.inp 0.163373158129E+02 OK ( 33.44 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 36.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-1 (18 of 253) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa (39 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 16.17 sec) hellium-pbe-4A.inp -4.96152027219928 OK ( 33.65 sec) hellium-pbe-5A.inp -4.96149931114329 OK ( 21.67 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 17.85 sec) furane-pbe-4A.inp -80.83277823390672 OK ( 46.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pod (17 of 253) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kg (40 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918427 OK ( 8.25 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918426 OK ( 9.58 sec) CH3-BP-CAUCHY.inp -7.34857884918429 OK ( 10.00 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959375 OK ( 7.15 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 14.03 sec) H2O-ADMMP-OPTX.inp -16.84585714177491 OK ( 3.69 sec) O2-triplet-ADMMS.inp -31.32005439244287 OK ( 29.39 sec) MD-1.inp -8.05212222472232 OK ( 22.21 sec) H2-geo-ALL.inp -1.15560300364988 OK ( 16.33 sec) MD-2-ALL.inp -8.05318571796026 OK ( 16.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-gapw (5 of 253) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ec (41 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.70 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.59 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.06 sec) H2O-B3LYP-full-restart.inp - OK ( 1.33 sec) CO-PBE0.inp 519.471902 OK ( 7.50 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 18.73 sec) H2O-32-ot_solver.inp 500.422869 OK ( 25.74 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.46 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.13 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.79 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 4.77 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.53 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 23.71 sec) CH3-PBE-uks.inp 265.243341 OK ( 25.61 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.27 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-xastdp (10 of 253) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-4 (42 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331237986E+02 OK ( 43.47 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 41.45 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 18.31 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 52.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-debug-2 (19 of 253) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-8 (43 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 37.44 sec) ice.inp -46.31849039724644 OK ( 12.06 sec) ice2.inp -46.30633640910418 OK ( 35.21 sec) Ru_geo.inp -7.01246011344300 OK ( 22.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/xTB/regtest-5 (26 of 253) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-3 (44 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.06 sec) ch2o_t2.inp 0.241502E+00 OK ( 19.45 sec) ch2o_t3.inp 0.182932E+00 OK ( 10.38 sec) ch2o_t4.inp 0.241502E+00 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-3 (36 of 253) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-3 (45 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545767032E-01 OK ( 6.37 sec) H2O_stress_numdiag_mme.inp 7.69448736324E-02 OK ( 10.92 sec) H2_stress_num.inp -3.92969743846E+00 OK ( 18.92 sec) H2_stress_num_mme.inp -1.10026731254E+00 OK ( 10.94 sec) CH3_stress_an.inp 1.66383001775E+01 OK ( 14.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-stress (38 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-5 (46 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159453684 OK ( 13.85 sec) H2O_grad_gpw.inp -16.990049412718577 OK ( 15.73 sec) H2_H2_no_freeHFX.inp -2.307711033963898 OK ( 9.87 sec) O2_dyn.inp -31.519148246527717 OK ( 9.85 sec) O2_dyn_mme.inp 0.50585576 OK ( 15.94 sec) CH_dyn_screen.inp -5.700371246969989 OK ( 12.50 sec) MOM_MP2_geoopt.inp -13.969021679128955 OK ( 12.87 sec) H2O_MD_mme.inp -17.056807611801194 OK ( 20.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-grad (32 of 253) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx (47 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 13.29 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110422 OK ( 15.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-3 (45 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-2 (48 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.20 sec) H2O-sl.inp -16.68704759379970 OK ( 1.81 sec) H2O-lsd-c.inp -16.68704759379977 OK ( 1.39 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 1.89 sec) H2O-lsd-c_ic.inp -16.68704759379977 OK ( 1.36 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-2 (48 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-7-1 (49 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375813 OK ( 8.86 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243657 OK ( 8.36 sec) RI_RPA_CH3.inp -7.415612316029155 OK ( 10.13 sec) RI_RPA_H2O_SYRK.inp -17.145691221375813 OK ( 8.57 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 3.64 sec) RI_RPA_H2O_minimax.inp -17.145691263471015 OK ( 8.99 sec) RI_RPA_H2O_PBE0.inp -17.122863632433326 OK ( 10.04 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055316 OK ( 11.75 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747210 OK ( 3.50 sec) RI_RPA_H2O_svd.inp -17.145632690184616 OK ( 7.41 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844712 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-rpa (39 of 253) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mom-2 (50 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385550875 OK ( 15.49 sec) H2O_H2_pbe_mp2.inp -18.317851247005152 OK ( 22.57 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815368 OK ( 8.78 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932800 OK ( 59.96 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711902 OK ( 7.77 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558169 OK ( 7.85 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 15.15 sec) H2O_H2_pbe_grid.inp -18.324624975505348 OK ( 14.68 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387276 OK ( 6.72 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378195 OK ( 6.82 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.27 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765245 OK ( 25.12 sec) H2O_H2_pbe_FAB.inp -18.382658543409388 OK ( 20.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-embed (16 of 253) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw (51 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kg H2_MD.inp -3.154884317748802 OK ( 13.62 sec) H2_MD-2.inp -3.154887169855846 OK ( 10.01 sec) H2_MD-3.inp -2.128219416473071 OK ( 7.00 sec) H2-libxc.inp -3.045353063882916 OK ( 0.64 sec) H2-libxc-ot.inp -3.045353063674076 OK ( 2.69 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.44 sec) geo-phase-1.inp -2.229629660367559 OK ( 15.72 sec) geo-phase-2.inp - OK ( 0.17 sec) H2_KG-1.inp -3.085715087444312 OK ( 0.86 sec) H2_KG-2.inp -3.226998436602420 OK ( 3.03 sec) H2_H2O-xcLC.inp -18.143825548681090 OK ( 1.15 sec) H2_H2O-xcLLP.inp -18.143534965542155 OK ( 1.35 sec) H2_H2O-xcPW86.inp -18.143043341041928 OK ( 1.38 sec) H2_H2O-xcPW91.inp -18.142668217740294 OK ( 1.31 sec) H2_H2O-xcT92.inp -18.143724635395206 OK ( 1.30 sec) H2_H2O_ks.inp -18.130229623675490 OK ( 4.12 sec) H2_H2O_lsks.inp -18.130225855669277 OK ( 2.88 sec) H2-none.inp -3.359679773234863 OK ( 1.76 sec) H2_H2O-vdW.inp -18.149003391709464 OK ( 1.39 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.71 sec) H2_H2O-kglri.inp -18.315743022843666 OK ( 7.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kg (40 of 253) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rel (52 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 1.68 sec) H2_H2O_ec.inp -18.464108628179218 OK ( 3.45 sec) H2_H2O_ecprim.inp -18.407102543305907 OK ( 2.68 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 10.96 sec) 2H2O_ecmao2.inp -34.502458683560306 OK ( 61.93 sec) H2O_ec.inp -17.262953794247281 OK ( 2.10 sec) HF_ec_dipole.inp -24.891706036834915 OK ( 5.92 sec) HF_ec_field.inp -24.890870603139017 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ec (41 of 253) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-qps (53 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 25.25 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 23.02 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 33.32 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 21.70 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.51 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 20.14 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 14.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-2 (35 of 253) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-1 (54 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328594 OK ( 1.58 sec) H2O_pao_exp.inp -17.202700832967729 OK ( 8.95 sec) H2O_pao_fock.inp -17.202700809208114 OK ( 20.86 sec) H2O_pao_rotinv.inp -17.202692125245495 OK ( 44.31 sec) H2O_pao_eq_prim.inp -17.202700829854226 OK ( 0.81 sec) H2O_pao_gth.inp -17.202684748190183 OK ( 18.94 sec) H2O_pao_exp_cluster.inp -17.202700830166606 OK ( 0.84 sec) H2O_pao_exp_cluster_sp.inp -17.202701383401791 OK ( 0.71 sec) H2O_pao_exp_sp.inp -17.202699939156929 OK ( 0.71 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.19 sec) H2O_pao_exp_hybrid.inp -17.202700830086552 OK ( 3.39 sec) H2O_pao_fock_hybrid.inp -17.202700806801055 OK ( 6.04 sec) H2O_pao_rotinv_hybrid.inp -17.202694081261019 OK ( 16.72 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 2.25 sec) H2O_ref2.inp -17.202822380855967 OK ( 1.49 sec) H2O_pao_rotinv_restart.inp -17.202811345533100 OK ( 1.33 sec) H2O_pao_check_grad.inp - OK ( 10.00 sec) H2O_pao_mixing.inp -17.204697953018211 OK ( 12.38 sec) H2O_pao_minimal.inp -17.140031230471116 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-2 (34 of 253) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-1 (55 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860844 OK ( 2.83 sec) H2O-field-gopt-lsd.inp -16.84348812829867 OK ( 4.65 sec) H2O-field.inp -15.90320150373304 OK ( 0.74 sec) H2O-field-lsd.inp -15.92914916395199 OK ( 1.24 sec) HF-field.inp -24.70767796237145 OK ( 6.62 sec) HF-field-gopt.inp -24.70292863029121 OK ( 18.63 sec) HF-field-debug.inp - OK ( 32.61 sec) HF-dfilter-debug.inp - OK ( 14.43 sec) HF-dfield-gopt.inp -24.70417205608754 OK ( 12.27 sec) HF-dfield.inp -24.70404339826436 OK ( 6.05 sec) HF-dfield-debug.inp - OK ( 24.16 sec) HF-loc-field.inp -24.70412191165764 OK ( 6.55 sec) HF-loc-field-gopt.inp -24.72100063320966 OK ( 19.20 sec) HF-loc-field-debug.inp - OK ( 14.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-p-efield (37 of 253) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-3 (56 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564022 OK ( 4.29 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855233 OK ( 5.58 sec) evGW_H2O_PBE.inp -17.052437673835680 OK ( 5.88 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859592141 OK ( 7.55 sec) evGW_OH_PBE.inp -16.414920515690344 OK ( 9.03 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185057021 OK ( 5.01 sec) G0W0_H2O_PBE_periodic.inp -17.144843116461971 OK ( 9.86 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.26 sec) evGW_OH_PBE_svd.inp -16.452864482274695 OK ( 8.79 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671476057 OK ( 4.27 sec) scGW0_H2O_PBE.inp -17.118441200805240 OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw (51 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-slab (57 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.02 sec) hcn_ts_r.inp 0.0841824025 OK ( 4.50 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.01 sec) hcn_ts_fix_e.inp -0.0641024019 OK ( 8.97 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.21 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.28 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.67 sec) hcn_md.inp -16.50121471895419 OK ( 5.35 sec) hcn_meta_coord.inp -16.65113632013781 OK ( 6.03 sec) hcn_meta_chaincoord.inp -16.64019903493678 OK ( 6.45 sec) hcn_meta_chaincoord_kind.inp -16.64019903493659 OK ( 6.40 sec) H2O_meta_pop.inp -17.15519751988115 OK ( 6.69 sec) H2O_meta_langevin.inp -17.16840569078528 OK ( 7.71 sec) Au13ico_mtd.inp -433.32355790139172 OK ( 16.45 sec) Au12_rmsd_AB_mtd.inp -397.79481882170046 OK ( 11.44 sec) Au12_rmsd_A_mtd.inp -397.77606915972694 OK ( 11.25 sec) H2O-tpss_lsd.inp -34.34058398103566 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-3 (44 of 253) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-pseudo (58 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408370 OK ( 14.34 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 15.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-1 (54 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-scc (59 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-3 cc1.inp -45.38964266770486 OK ( 43.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-3 (56 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-scc-2 (60 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.08 sec) H2O-6.inp -17.14603641519601 OK ( 0.51 sec) H2-geo-1.inp -0.58531808518374 OK ( 0.77 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.88 sec) H2-geo-3.inp -1.12364549811056 OK ( 2.41 sec) H2-geo-4.inp -1.09108573600823 OK ( 7.07 sec) H2-geo-5.inp -1.15154865139977 OK ( 15.43 sec) Cu.inp -64.51883502594868 OK ( 1.32 sec) H2O-debug-1.inp -8.12084591824404 OK ( 2.64 sec) H2O-debug-2.inp -16.00183627257295 OK ( 1.64 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.81 sec) H2O-debug-4.inp -15.74262975093199 OK ( 0.91 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.47 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.90 sec) H2O-debug-7.inp -34.01122049555195 OK ( 11.29 sec) C2H4-meta.inp -14.34735860769567 OK ( 1.13 sec) test-pdb.inp -115.77996962551741 OK ( 2.96 sec) H2O+SC.inp - OK ( 1.83 sec) spin_restraint.inp -4.63868802467432 OK ( 2.41 sec) H2O-meta_g.inp -17.16168353866050 OK ( 4.80 sec) H2O-meta_hydro.inp -77.65379785769171 OK ( 5.01 sec) H2O-7.inp -17.14737299451025 OK ( 1.65 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 1.23 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 1.29 sec) H2O_wavelet_XZ.inp -16.58705134722994 OK ( 0.97 sec) NO2-EFG-1.inp 0.2895206349756769E+00 OK ( 0.97 sec) H2O-8.inp -16.99998002341155 OK ( 1.17 sec) H2O-9.inp -17.16151288984308 OK ( 5.80 sec) H.inp -0.40345508311902 OK ( 0.94 sec) basis_none_1.inp -17.10569678759920 OK ( 13.16 sec) basis_none_2.inp -17.11076726695873 OK ( 10.70 sec) cell-1.inp -21.0495583581 OK ( 0.93 sec) cell-2.inp -21.0496558677 OK ( 0.81 sec) He3_multi_ddapc.inp -7.33496693770333 OK ( 1.37 sec) N.inp -9.66927782045864 OK ( 0.70 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.72 sec) h2o-otdiag.inp -17.09951347030538 OK ( 2.46 sec) h2o-diag.inp -16.10105776251674 OK ( 0.45 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.98 sec) h2o-otdiag-lsd.inp -12.43939517338383 OK ( 2.29 sec) H2O-extpot.inp -17.140002715568400 OK ( 5.62 sec) H-extpot.inp 0.367583149161672 OK ( 2.07 sec) H2O-analytic_vee.inp -17.165089831920852 OK ( 7.17 sec) H2O-read_cube.inp -17.165069594404322 OK ( 2.88 sec) 2H2O_meta_welltemp.inp -34.16302155139795 OK ( 3.10 sec) ND3_meta_welltemp.inp -11.80921591725149 OK ( 1.56 sec) H2O-gapw.inp -17.13880431623739 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-4 (42 of 253) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-debug (61 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.27 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.29 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.47 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-debug (61 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-3 (62 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rel h2o-1.inp -75.93975427734986 OK ( 5.49 sec) h2o-2.inp -75.93978939364148 OK ( 5.66 sec) h2o-3.inp -75.94409355351507 OK ( 18.70 sec) h2o-4.inp -75.95928404018619 OK ( 20.41 sec) h2o-5.inp -75.51398967224979 OK ( 18.37 sec) Hg_rel.inp -19596.66535596635731 OK ( 29.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rel (52 of 253) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot (63 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.57 sec) si8_broy_stm.inp -30.92831595126389 OK ( 5.17 sec) si8_broy_wc.inp 1902.3469261384 OK ( 3.72 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 3.96 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 3.97 sec) si8_broy_dav_t300.inp -30.97124289409933 OK ( 5.81 sec) si8_broy_dav_t300_r.inp -31.06536104796929 OK ( 8.64 sec) si8_broy_dav_t5000_r.inp -31.15851464014889 OK ( 5.62 sec) si8_broy_dav_t300_lsd.inp -30.97300207097220 OK ( 10.63 sec) si8_broy_std_md.inp -31.06548770703439 OK ( 13.36 sec) si8_broy_dav_md.inp -31.07283550686731 OK ( 13.93 sec) si8_broy_davsparse_md.inp -31.06607603274030 OK ( 13.16 sec) si8_broy_ch.inp -30.95911274385507 OK ( 11.31 sec) mao_1.inp -34.30168601758520 OK ( 11.49 sec) mao_2.inp -34.30168601758520 OK ( 10.80 sec) mao_3.inp -34.30168601758523 OK ( 11.13 sec) mao_4.inp -16.76483187199727 OK ( 11.24 sec) mao_5.inp -17.15424637321080 OK ( 3.08 sec) local_energy.inp -34.30165995965514 OK ( 4.16 sec) local_stress.inp -31.06560242697196 OK ( 16.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-8 (43 of 253) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-1 (64 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 5.29 sec) si8_kerker.inp -31.15224294859112 OK ( 5.57 sec) si8_pulay.inp -31.16058546019686 OK ( 5.68 sec) si8_broy.inp -31.14863007620931 OK ( 5.77 sec) si8_pulay_md.inp -31.16148751713600 OK ( 20.36 sec) si8_pulay_skip.inp -31.16145405092683 OK ( 10.42 sec) si8_pulay_reduce.inp -31.16058546019661 OK ( 5.74 sec) si8_pulay_restore.inp -31.16058546019707 OK ( 5.67 sec) si8_pulay_inverse.inp -31.16058546019715 OK ( 5.67 sec) si8_pulay_inv_dbcsr.inp -31.16058546019475 OK ( 5.12 sec) si8_pulay_off.inp -33.01431207828077 OK ( 5.57 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986714 OK ( 5.42 sec) si8_pulay_mocubes.inp -31.16058546019690 OK ( 5.81 sec) si7c_kerker_test4.inp -32.89092890929134 OK ( 6.36 sec) si7c_kerker_test4_nopmix.inp -32.96309487122828 OK ( 6.14 sec) si7c_pulay_gapw.inp -32.83710556026509 OK ( 8.34 sec) si7c_broy_gapw.inp -32.76991775845804 OK ( 9.50 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208413 OK ( 10.82 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738997 OK ( 2.10 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873951 OK ( 11.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-5 (46 of 253) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-1 (65 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 18.68 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 18.66 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 24.92 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 30.30 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153640 OK ( 25.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mom-2 (50 of 253) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-3 (66 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.13 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.02 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.13 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.23 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.15 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.52 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.44 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.52 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.46 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.50 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.85 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.30 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.03 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.99 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.95 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.33 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.29 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.75 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.23 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.52 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.44 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.71 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.30 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.03 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.22 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.23 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.39 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.49 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.56 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.54 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.58 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.44 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.44 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.27 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.30 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.97 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.49 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.04 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.09 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.19 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.40 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.73 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.97 sec) UO2-4x4x4-core-shell-debug.inp 0.000013863015 OK ( 2.06 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.19 sec) UO2-4x4x4-autofit.inp -948.240950200295174 OK ( 1.31 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.13 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.35 sec) UO2-2x2x2-coord-0.inp -77.461096471996484 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-7-1 (49 of 253) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 2.13 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 1.87 sec) H2O-hfx-3.inp -75.90339016479572 OK ( 1.87 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.16 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.36 sec) H2O_pw.inp -3.7204188635 OK ( 4.08 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.92 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.31 sec) 4H2O-disk.inp -301.75610704461786 OK ( 6.69 sec) 4H2O-mix-disk-ram.inp -301.75610704461775 OK ( 6.82 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461718 OK ( 15.90 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.70 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.15 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.26 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.40 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.67 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.36 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 5.49 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.77 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx (47 of 253) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-opt (68 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083895258 OK ( 9.63 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460370 OK ( 27.93 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.08 sec) H2O-ADMMS.inp -16.85334183947306 OK ( 4.07 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 28.50 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257233 OK ( 37.52 sec) O2-triplett-ADMMS.inp -31.21968910699924 OK ( 6.83 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-qps (53 of 253) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-block (69 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 46.90 sec) Ar_2.inp -1055.79170847233263 OK ( 3.61 sec) Ar_3.inp -1055.30526447111333 OK ( 3.75 sec) Al_1_4.inp -8.27931596226245 OK ( 33.06 sec) H_sym.inp - OK ( 1.61 sec) cc1.inp -45.64761389790375 OK ( 34.59 sec) cc2.inp -46.03625569798422 OK ( 36.50 sec) C_bs.inp -11.26359819446581 OK ( 3.37 sec) C_band1.inp -45.08915810850814 OK ( 14.00 sec) C_band2.inp -45.08915810850814 OK ( 12.98 sec) C_band3.inp -45.08903830921248 OK ( 17.43 sec) ccn1.inp 12.8455 OK ( 10.31 sec) ccn2.inp 12.8456 OK ( 16.94 sec) ccn3.inp 3.7586 OK ( 5.91 sec) ccn4.inp 3.7586 OK ( 9.61 sec) cc2_lri.inp -55.63725191374849 OK ( 19.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-2 (33 of 253) done in 276.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ls-rtp (70 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 48.86 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 50.05 sec) w512_pint_nose.inp 9.5780711530209448 OK ( 2.67 sec) w512_pint_gle.inp -3.5646497002019815 OK ( 3.76 sec) w512_pint_pile.inp 3.1079980573536923 OK ( 5.49 sec) w512_pint_piglet.inp 218.99114652708761 OK ( 36.06 sec) w512_pint_qtb_fp0.inp 3.1097152626525917 OK ( 6.13 sec) w512_pint_qtb_fp1.inp 3.1102704018039393 OK ( 6.00 sec) w512_pint_qtb_fp1-1.restart 8.5170440538049590 OK ( 6.93 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.56 sec) he32_density.inp -2.1415575929544192E-005 OK ( 6.59 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 32.09 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 12.10 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 31.26 sec) water-in-helium-striding.inp 9.2149634888322535E-002 OK ( 29.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Pimd/regtest-2 (31 of 253) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest-force-mixing (71 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 24.10 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 22.93 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 23.98 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 27.14 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 22.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-slab (57 of 253) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-xc (72 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.20 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.29 sec) h2o_pint_qs_nve.inp -17.137404051037052 OK ( 11.20 sec) h2o_pint_qs_nose.inp -17.129537082566607 OK ( 10.26 sec) h2o_pint_qs_nose_restart.inp -17.129536882619920 OK ( 11.13 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 ( 0.15 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544192E-005 OK ( 57.26 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 55.99 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 55.70 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 54.58 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 52.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Pimd/regtest-1 (30 of 253) done in 347.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-wfn-fitting (73 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 34.27 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 24.25 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 12.11 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 13.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-1 (65 of 253) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt (74 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.68 sec) NO2_lsd.inp -41.80953286582678 OK ( 2.11 sec) Ar-2.inp -21.04944231395036 OK ( 0.73 sec) Ar-3.inp -21.04610871679217 OK ( 0.56 sec) H2O_tddfpt.inp - OK ( 3.44 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 7.89 sec) Ar-4.inp -21.02354170107168 OK ( 1.39 sec) Ar-5.inp -20.99356122927982 OK ( 0.77 sec) pyridine.inp -57.88808976772958 OK ( 1.84 sec) Ar-12.inp -20.98454527375588 OK ( 0.17 sec) Ar-6.inp -63.10192148105104 OK ( 0.44 sec) Ar-7.inp -63.10192148105122 OK ( 0.42 sec) Ar-8.inp -63.10192148105122 OK ( 0.42 sec) Ar-9.inp -63.29915444324044 OK ( 0.81 sec) Ar-10.inp -63.29916456439260 OK ( 0.59 sec) Ar-11.inp -63.29916456439260 OK ( 0.64 sec) Ar-13.inp -21.19887770475323 OK ( 1.59 sec) K2.inp -0.37652979317666 OK ( 1.41 sec) H2.inp -1.06345574964566 OK ( 0.30 sec) H2O-geoopt.inp -17.15265559026885 OK ( 1.58 sec) H2O-fixed.inp -17.15247383327696 OK ( 1.59 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.50 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.64 sec) H2-inpp.inp - OK ( 0.46 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.52 sec) core_pp_1.inp -17.06757316686467 OK ( 0.29 sec) core_pp_2.inp -16.52445511182569 OK ( 0.48 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.10 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.59 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.31 sec) H2O-none.inp -17.64549062000243 OK ( 0.27 sec) H2O-noheader.inp -17.64549062000243 OK ( 0.29 sec) h4.t1.inp -2.09271001057910 OK ( 0.55 sec) h4.t2.inp -1.16908577343932 OK ( 0.65 sec) h4.t3.inp -2.02728809228925 OK ( 0.63 sec) h4.t4.inp 2.20545334174379 OK ( 0.57 sec) h4.t5.inp -2.09271001057910 OK ( 0.42 sec) h2.t1.inp -1.13667556232086 OK ( 4.98 sec) h2.t2.inp -1.13667556232086 OK ( 4.79 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 20.62 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.83 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.85 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.81 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.93 sec) Ne_debug.inp -34.33457110264367 OK ( 3.08 sec) ghost_md.inp 0.00000000000000 OK ( 2.31 sec) hf.inp -19.51410572381615 OK ( 0.27 sec) He_PBE.inp -1.14398524502662 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-1 (64 of 253) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-stda (75 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.75 sec) H+.TI.inp 0.01842623370778 OK ( 0.73 sec) He2H-.inp -0.64219584509867 OK ( 0.54 sec) H+-bloechl.inp 0.01842328533415 OK ( 0.44 sec) He2H-bloechl-md.inp -0.53855807719020 OK ( 0.86 sec) He2H-bloechl.inp -0.33998448719725 OK ( 0.38 sec) H2O-bloechl.inp -17.15579833529083 OK ( 3.01 sec) H2O-bloechl-Spl.inp -17.15578542650808 OK ( 2.74 sec) H2O-bloechl-restraint.inp -17.14839328267400 OK ( 3.58 sec) CN.inp 0.751382 OK ( 0.49 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 2.88 sec) 2H2O_bsse.inp -0.000221 OK ( 1.59 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.20 sec) 3H2O_bsse.inp -1.271011 OK ( 3.10 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.33 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.27 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 1.02 sec) H2O-langevin-2.inp -17.14566019286757 OK ( 0.84 sec) H2O-ref-1.inp -17.14023455320292 OK ( 1.54 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.86 sec) H2O-ata.inp -17.14619644944920 OK ( 0.93 sec) CN-lowdin.inp 1.000000 OK ( 0.50 sec) H-ROKS.inp -0.47437344093798 OK ( 0.70 sec) N-ROKS.inp -9.72861898224376 OK ( 0.92 sec) O2-ROKS.inp -31.86289250218328 OK ( 2.74 sec) H+solv1.inp -0.10460403923658 OK ( 2.01 sec) H2O-solv.inp -14.76967241543180 OK ( 2.31 sec) H2O-solv2.inp -14.76967241543180 OK ( 2.45 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.82 sec) dynamics.inp -15.53408184319216 OK ( 0.44 sec) CH3OH.inp - OK ( 0.56 sec) rsgrid-dist-2.inp -17.15330028606846 OK ( 2.04 sec) rsgrid-dist-3.inp -16.47649111001198 OK ( 2.16 sec) dynamics-2.inp -17.19699427513594 OK ( 2.19 sec) ghost_overlap.inp -17.10554013359472 OK ( 1.68 sec) ghost_overlap_vdw.inp -17.10561530430201 OK ( 1.65 sec) NO2-mulliken.inp 1.000000 OK ( 2.64 sec) NO2-lowdin.inp 1.000000 OK ( 2.73 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.76 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 5.66 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 15.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-3 (62 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-libxc (76 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228619 OK ( 10.82 sec) C-HF-q4-semi.inp 7.4532331228 OK ( 9.04 sec) C-rsPBE-q4-semi.inp 7.3738759612 OK ( 9.37 sec) C-rsPBE-q4-num.inp 7.3738759485 OK ( 3.40 sec) C-rsPBE-q4-num-herm.inp 7.3738759721 OK ( 2.78 sec) H-B3LYP-q1.inp 2.5428631912 OK ( 12.84 sec) O-B97-q6.inp 30.4819188081 OK ( 11.54 sec) O-PBE0-q6.inp 2055.4452527740 OK ( 22.19 sec) O_KG.inp 0.9385716532E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.32 sec) C_nlcc_3.inp 21.5253955039 OK ( 7.67 sec) C_nlcc_4.inp 1463.9147013347 OK ( 37.31 sec) upf1.inp -5.352864657647 OK ( 0.58 sec) upf2.inp -5.363886120382 OK ( 0.64 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.14 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.24 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.27 sec) C_grb.inp -5.360945665362 OK ( 0.53 sec) Li_NLCC.inp 0.5527955347 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-pseudo (58 of 253) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-2 (77 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.60 sec) wfn_mix_1.inp -16.04727317022196 OK ( 2.00 sec) wfn_mix_2.inp -17.19408422718476 OK ( 8.36 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.50 sec) wfn_mix_loc-1.inp -16.86459883779204 OK ( 3.49 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.43 sec) wfn_mix_loc_mark-1.inp -16.75084004876523 OK ( 2.51 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.49 sec) H2O-delta-01.inp -16.81088193411482 OK ( 15.66 sec) H2O-delta-02.inp -17.17819891050897 OK ( 7.34 sec) H2O-delta-03.inp -16.81088185881683 OK ( 14.89 sec) H2O-delta-04.inp -17.17819854564582 OK ( 7.98 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.02 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-3 (66 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-1 (78 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.43 sec) C2H4.inp -13.40449179131766 OK ( 2.10 sec) He2_ddapc_constraint.inp -5.12409717641025 OK ( 2.40 sec) He2_ddapc_constraint-2.inp -45.93909975215916 OK ( 2.54 sec) He2_ddapc_constraint-3.inp -6.83736408148915 OK ( 3.31 sec) He2_none.inp -5.14307655580264 OK ( 1.45 sec) He2_none_full_all.inp -5.14633419449021 OK ( 2.82 sec) He2_none_full_single.inp -5.14635296460513 OK ( 2.78 sec) He2_none_full_inverse.inp -5.14635321496578 OK ( 3.04 sec) He2_lumos.inp - OK ( 6.91 sec) H2O-geo-ot-evals.inp -16.79779859561359 OK ( 1.09 sec) H2O-geo-ot-mols.inp -33.56384349082658 OK ( 2.18 sec) H2O-geo-ot-pdos.inp -17.11010057083361 OK ( 4.14 sec) H2O-geo-pdos.inp -17.11090886162139 OK ( 3.30 sec) H2O-geo-pdos_comp.inp -17.11090886166305 OK ( 4.96 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083350 OK ( 5.95 sec) H2O-geo-pdos_comp_list.inp -17.11090886166296 OK ( 5.52 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 3.62 sec) sic_ddapc_rt.inp -13.49756236388961 OK ( 1.25 sec) He2_ddapc_constraint-4.inp -5.11306984458411 OK ( 2.50 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 13.85 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115973 OK ( 7.28 sec) sic_energy.inp -16.68885651353138 OK ( 0.67 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.68 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.27 sec) He_a_xz.inp -2.79892418663802 OK ( 0.35 sec) He_a_yz.inp -2.79892418663802 OK ( 0.30 sec) He_a_xy.inp -2.79892418663802 OK ( 0.23 sec) He_a_x.inp -2.79892988624923 OK ( 0.36 sec) He_a_y.inp -2.79892988624923 OK ( 0.29 sec) He_a_z.inp -2.79892988624923 OK ( 0.32 sec) H2O-geo-dos-1.inp -17.11090886164509 OK ( 3.56 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot (63 of 253) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-2 (79 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.73 sec) base2.inp -4.08611630192434 OK ( 2.96 sec) base3.inp -4.08519715577319 OK ( 7.52 sec) str1.inp -4.08612900850098 OK ( 8.40 sec) str2.inp -32.67544573650540 OK ( 48.39 sec) str3.inp -4.08521550626912 OK ( 43.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-scc-2 (60 of 253) done in 114.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.56 sec) geo_opt_cg_2pnt.inp -35.282422123859703 OK ( 0.46 sec) geo_opt_cg_fit.inp -35.282422125839993 OK ( 0.98 sec) geo_opt_cg_gold.inp -35.282422125930829 OK ( 0.87 sec) geo_opt_lbfgs.inp -35.282422125160899 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321526 OK ( 0.82 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340747 OK ( 1.03 sec) cell_opt_direct_cg_gold.inp -35.644084195146633 OK ( 2.83 sec) cell_opt_direct_lbfgs.inp -35.644084204265326 OK ( 0.43 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653685 OK ( 2.94 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151849903 OK ( 1.82 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939272 OK ( 4.21 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204902676 OK ( 3.43 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197345926 OK ( 1.38 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.58 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242050 OK ( 0.57 sec) cs_geo_opt_cg_fit.inp -34.165775838192324 OK ( 1.49 sec) cs_geo_opt_cg_gold.inp -34.165775835825691 OK ( 1.45 sec) cs_geo_opt_lbfgs.inp -34.165775670048419 OK ( 0.22 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.79 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.75 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869388673 OK ( 3.20 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212221 OK ( 0.34 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767933 OK ( 1.79 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395650433778 OK ( 2.55 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859439135 OK ( 2.29 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395859005868 OK ( 1.61 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395791085997 OK ( 1.17 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266412 OK ( 0.44 sec) cell_sym_cubic.inp -129.122479139182218 OK ( 2.62 sec) cell_sym_hexagonal.inp -129.052065331045327 OK ( 3.07 sec) cell_sym_monoclinic.inp -129.286370339112921 OK ( 2.84 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702782057 OK ( 2.70 sec) cell_sym_none.inp -129.286370272915804 OK ( 2.89 sec) cell_sym_orthorhombic.inp -129.286369452784754 OK ( 2.49 sec) cell_sym_rhombohedral.inp -129.034371050823154 OK ( 2.18 sec) cell_sym_tetragonal_ab.inp -129.236924462955102 OK ( 2.47 sec) cell_sym_tetragonal_ac.inp -129.221951280520528 OK ( 2.43 sec) cell_sym_tetragonal_bc.inp -129.123186086827104 OK ( 2.63 sec) cell_sym_tetragonal.inp -129.236924467085061 OK ( 2.72 sec) cell_sym_triclinic.inp -129.286370342578039 OK ( 3.06 sec) cell_opt_constraint_none.inp -1210.562919201813884 OK ( 1.37 sec) cell_opt_constraint_xy.inp -1210.460826328270969 OK ( 2.06 sec) cell_opt_constraint_z.inp -1210.524637046904672 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-opt (68 of 253) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-12 (80 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lvlshift (81 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.24 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.37 sec) H+.inp 0.23499952945092 OK ( 0.70 sec) ch2o-4.inp -5.75087369849491 OK ( 0.30 sec) ch2o-5.inp -5.75463063389100 OK ( 1.06 sec) ch2o.inp -5.75087391751536 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.09 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134771 OK ( 3.02 sec) h2o-2.inp -130.54671457542986 OK ( 2.51 sec) h2o-3.inp -130.53135445145836 OK ( 2.81 sec) h2o-4.inp -130.55701202522673 OK ( 3.26 sec) h2o.inp -130.41378131485675 OK ( 1.31 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.76 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.15 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.26 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.12 sec) h2o-5.inp -130.55701160134771 OK ( 3.49 sec) test-lsd.inp -5.75878702495212 OK ( 0.79 sec) fa_atprop.inp -5.75463073188988 OK ( 0.25 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129305 OK ( 9.56 sec) h2o_md.inp -130.43511524968491 OK ( 6.92 sec) h2o_emd.inp -4.06522754234820 OK ( 2.56 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.07 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.41 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.72 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.92 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.45 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.71 sec) h2o_disp3.inp -130.76542984866683 OK ( 8.36 sec) h2o-6.inp -131.25337252595796 OK ( 8.85 sec) h2o-7.inp -131.26536755467669 OK ( 11.38 sec) h2o-atprop1.inp -130.77763634728407 OK ( 10.79 sec) h2o-atprop2.inp -131.68099550861820 OK ( 10.75 sec) h2o-atprop3.inp -131.33465894123020 OK ( 8.32 sec) c_kp1.inp -13.76936383448729 OK ( 8.80 sec) c_kp2.inp -13.76786043591554 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-scc (59 of 253) done in 143.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903290 OK ( 6.79 sec) argon06.inp -85.18920856558704 OK ( 3.66 sec) argon07.inp -85.02497817794080 OK ( 8.35 sec) argon08.inp -85.02306261372497 OK ( 8.58 sec) argon09.inp -85.02787775598838 OK ( 4.49 sec) argon10.inp -85.02786470427141 OK ( 4.49 sec) argon11.inp -84.67837136854988 OK ( 8.76 sec) argon12.inp -84.67843111945349 OK ( 10.44 sec) argon13.inp -84.81673425602584 OK ( 5.82 sec) argon14.inp -84.69943317947232 OK ( 3.15 sec) argon-beef.inp -42.46387625350557 OK ( 14.07 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.48 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.70 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.63 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-plus_u (82 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-3 (83 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 12.28 sec) H2-block-02.inp -5.92585104418980 OK ( 12.98 sec) H2-block-03.inp -5.92585104418980 OK ( 12.98 sec) H2-block-04.inp -5.92585104418980 OK ( 12.67 sec) H2-block-05.inp -6.05772455352328 OK ( 3.53 sec) H2-block-06.inp -5.79943194410651 OK ( 27.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-block (69 of 253) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-4 (84 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.20 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.18 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.24 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.48 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.41 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.52 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 6.41 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.60 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.64 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.62 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.82 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt (74 of 253) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-1 (85 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055969 OK ( 3.97 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 3.20 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.66 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.84 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.74 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.76 sec) H2O-ls-emd-scf-restart.inp -17.08906866055969 OK ( 1.21 sec) H2O-ls-emd-mcweeny.inp -17.08906866055948 OK ( 3.92 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336588 OK ( 1.12 sec) emd-KG.inp -18.11820168769541 OK ( 2.20 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 2.14 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.94 sec) H2O-ls-emd-mixing.inp -17.08894042536692 OK ( 6.84 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 63.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ls-rtp (70 of 253) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw-ic-model (86 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw-ic-model (86 of 253) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-md (87 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-1 c_1.inp -45.10384660417698 OK ( 12.64 sec) c_2.inp -45.68042106170513 OK ( 21.49 sec) c_3.inp -45.66762356227647 OK ( 14.43 sec) c_4.inp -45.66762356227647 OK ( 14.24 sec) c_5.inp -46.02680478899996 OK ( 8.90 sec) c_6.inp -45.65758013574231 OK ( 8.77 sec) c_gapw.inp -302.06260708591554 OK ( 17.48 sec) c_gapwxc.inp -45.66746891470733 OK ( 16.69 sec) cn_1.inp -49.27303752713010 OK ( 20.89 sec) c_dos.inp -45.65699752126600 OK ( 69.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kp-1 (55 of 253) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-1 (88 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 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 ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 13.29 sec) 3H2_PBE.inp -0.79527067237614 OK ( 21.81 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 13.89 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 21.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-xc (72 of 253) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-mp2 (89 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 98.69 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest-force-mixing (71 of 253) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-2 (90 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.93 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 15.01 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.66 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.29 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.20 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.94 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.22 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.85 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.91 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.68 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.81 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.92 sec) water_xTB.inp 0.185374E+00 OK ( 11.27 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-tddfpt-stda (75 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nonortho (91 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887047 OK ( 30.28 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 31.39 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 16.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-2 (77 of 253) done in 81.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.40 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.36 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 1.09 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.49 sec) acn-3.inp - OK ( 1.11 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.21 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.19 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.27 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.17 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.74 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.44 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.65 sec) test_pair.inp -0.138093943980071 OK ( 0.08 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 ( 1.14 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.32 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.59 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.35 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.21 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.51 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.49 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.32 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.31 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.53 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.46 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.56 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.66 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.51 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.19 sec) interface.inp -0.582242994901E+00 OK ( 0.08 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.84 sec) mfi_geo2.inp 0.0119785072 OK ( 1.41 sec) mfi_geo3.inp 0.0000039863 OK ( 1.99 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.17 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.01 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.03 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.98 sec) argon_opt_cell.inp -0.1961398075 OK ( 8.89 sec) argon_opt_cell_ks.inp -0.1951755552 OK ( 6.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.16 sec) Si_tersoff.inp -4.9278652447 OK ( 2.16 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.53 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.70 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-12 (80 of 253) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-4 (92 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest (93 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.29 sec) H2O-rks-otcg.inp 0.00810424618890 OK ( 2.73 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.46 sec) H2O-uks-otcg.inp 0.00708256745202 OK ( 3.95 sec) H2O-rks-diag-mulliken.inp 0.04016461164773 OK ( 2.44 sec) H2O-rks-otcg-mulliken.inp 0.04016161482315 OK ( 3.49 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 2.44 sec) H2O-uks-otcg-mulliken.inp 0.04340807276882 OK ( 3.54 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.95 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.31 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.46 sec) H2O-uks-otcg-lowdin.inp 0.03279099850906 OK ( 1.76 sec) H2O-rks-u_ramping.inp 0.04016157906633 OK ( 6.88 sec) H2O-uks-u_ramping.inp 0.04016672563841 OK ( 10.61 sec) H2O-rks-u_ramping_reset.inp 0.04016030372330 OK ( 8.66 sec) H2O-uks-u_ramping_reset.inp 0.04016518518060 OK ( 14.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-plus_u (82 of 253) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-7-2 (94 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 10.18 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.74 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 9.91 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.19 sec) c2h2-gpw-reduce.inp -12.47387109223786 OK ( 9.63 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.22 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 9.35 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lvlshift (81 of 253) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-uks-1 (95 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 5.24 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826017 OK ( 4.19 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542260 OK ( 4.88 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826017 OK ( 4.47 sec) MD-1.inp -8.09070010053868 OK ( 17.43 sec) MD-2_OT.inp -8.08815690682748 OK ( 16.80 sec) MD-2_no_OT.inp -8.08817594705230 OK ( 16.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-4 (84 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-periodic (96 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071332 OK ( 12.00 sec) CH3-PBE0.inp -7.36936246287982 OK ( 8.26 sec) CH3-PBE0_TC.inp -7.35880126707159 OK ( 21.37 sec) CH4-HSE06.inp -8.07752172778836 OK ( 9.03 sec) CH4-HSE06_2.inp -8.07752172778836 OK ( 8.16 sec) CH4-HSE06_TC_2.inp -8.07752172778835 OK ( 13.01 sec) CH4-rsLDA.inp -8.07876568953401 OK ( 9.77 sec) CH4-PBE0.inp -8.07859057522803 OK ( 6.45 sec) CH4-PBE0_TC.inp -8.06493647354352 OK ( 13.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-wfn-fitting (73 of 253) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-4 (97 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314649 OK ( 0.33 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 5.78 sec) H2O-qmmm-gauss-2.inp -16.86188849951905 OK ( 0.82 sec) H2O-qmmm-gauss-3.inp -16.83342020737275 OK ( 1.16 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.93 sec) H2O-qmmm-gauss-5.inp -16.86188849951796 OK ( 0.73 sec) H2O-qmmm-gauss-6.inp -16.78375982393573 OK ( 0.74 sec) H2O-qmmm-gauss-7.inp -16.89896479548688 OK ( 0.79 sec) H2O-qmmm-gauss-8.inp -16.87501328403178 OK ( 0.67 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.77 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 0.56 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.19 sec) H2O-qmmm-gauss-12.inp -16.85836829399480 OK ( 0.71 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 1.99 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.51 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.75 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.85 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.58 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.65 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.66 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.59 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 16.96 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357934 OK ( 24.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-1 (78 of 253) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw (98 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-1 Ac.inp -24338.791030113993 OK ( 0.12 sec) Ag.inp -5315.691187428822 OK ( 0.49 sec) Al.inp -242.815232497785 OK ( 0.26 sec) Am.inp -30427.792798441773 OK ( 0.55 sec) Ar.inp -526.694446799818 OK ( 0.24 sec) As.inp -2260.822276847676 OK ( 0.40 sec) At.inp -21838.167125322670 OK ( 0.05 sec) Au.inp -19017.203789898143 OK ( 0.16 sec) Ba.inp -8135.267022793042 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252453 OK ( 0.62 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137129 OK ( 0.28 sec) Br.inp -2573.230344502088 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522545 OK ( 0.04 sec) Ce.inp -7580.953295739567 OK ( 0.31 sec) Cf.inp -32945.088998310617 OK ( 0.16 sec) C.inp -37.800453482379 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855059 OK ( 0.16 sec) Co.inp -1380.064008932945 OK ( 0.21 sec) Cr.inp -1048.280115347608 OK ( 0.23 sec) Cs.inp -7783.852858866959 OK ( 0.49 sec) Cu.inp -1660.947580362258 OK ( 0.37 sec) Dy.inp -12424.359254432278 OK ( 0.28 sec) Er.inp -13365.376348109545 OK ( 0.27 sec) Es.inp -28975.418149043027 OK ( 0.03 sec) Eu.inp -11038.900942216118 OK ( 0.29 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344725 OK ( 0.23 sec) Fr.inp -24256.533496930089 OK ( 0.34 sec) Ga.inp -141.305136524845 OK ( 0.16 sec) Gd.inp -10382.687670791547 OK ( 0.21 sec) Ge.inp -2076.605271023543 OK ( 0.57 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084753 OK ( 0.11 sec) Hg.inp -18489.969415112238 OK ( 0.64 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656373 OK ( 0.27 sec) I.inp -6277.337937891356 OK ( 0.02 sec) In.inp -5742.002592064516 OK ( 0.35 sec) Ir.inp -16809.392853649304 OK ( 0.40 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503370 OK ( 0.14 sec) La.inp -8907.178393448123 OK ( 0.14 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558659 OK ( 0.24 sec) Lu.inp -13847.754838319976 OK ( 0.14 sec) Md.inp -32034.920390459163 OK ( 0.18 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.27 sec) Mo.inp -7.280764062212 OK ( 0.17 sec) Na.inp -162.164361900050 OK ( 0.97 sec) Nb.inp -3788.706944734596 OK ( 0.18 sec) Nd.inp -9285.360557295489 OK ( 0.56 sec) Ne.inp -128.741292431383 OK ( 0.48 sec) Ni.inp -1507.584369129009 OK ( 0.54 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846919 OK ( 0.34 sec) Np.inp -26324.227023421849 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778880 OK ( 0.23 sec) Pa.inp -25009.637645804243 OK ( 0.24 sec) Pb.inp -19523.620036653563 OK ( 0.44 sec) Pd.inp -4937.941493761912 OK ( 0.47 sec) P.inp -341.025422074613 OK ( 0.79 sec) Pm.inp -9651.249736044900 OK ( 0.29 sec) Po.inp -20670.502303047484 OK ( 0.25 sec) Pr.inp -8895.969300207924 OK ( 0.14 sec) Pt.inp -16995.855824396458 OK ( 0.25 sec) Pu.inp -27028.459891878883 OK ( 0.48 sec) Ra.inp -14723.104398983767 OK ( 0.08 sec) Rb.inp -2936.319637163685 OK ( 0.46 sec) Re.inp -15779.783125021479 OK ( 0.12 sec) Rh.inp -4682.991529519684 OK ( 0.11 sec) Rn.inp -21819.776384259389 OK ( 0.62 sec) Ru.inp -4438.882360361489 OK ( 0.42 sec) Sb.inp -6310.230407621424 OK ( 0.40 sec) Sc.inp -758.665287388328 OK ( 0.23 sec) Se.inp -2401.120959563853 OK ( 0.32 sec) Si.inp -289.360567005379 OK ( 0.27 sec) S.inp -398.093297681922 OK ( 0.30 sec) Sm.inp -10038.122558654832 OK ( 0.44 sec) Sn.inp -6019.814831869664 OK ( 0.27 sec) Sr.inp -3129.388218546489 OK ( 0.15 sec) Ta.inp -14795.474901677384 OK ( 0.29 sec) Tb.inp -11229.649115708378 OK ( 0.12 sec) Tc.inp -4206.714144398871 OK ( 0.08 sec) Te.inp -6614.277191170415 OK ( 0.40 sec) Th.inp -24362.665311389988 OK ( 0.40 sec) Ti.inp -849.069869775765 OK ( 0.27 sec) Tl.inp -18964.980392422633 OK ( 0.17 sec) Tm.inp -12943.673231341249 OK ( 0.47 sec) U.inp -25598.130377186088 OK ( 0.71 sec) V.inp -941.660675122608 OK ( 0.05 sec) W.inp -15283.018032218446 OK ( 0.28 sec) Xe.inp -5307.534782330837 OK ( 0.18 sec) Yb.inp -13395.794054369184 OK ( 0.13 sec) Y.inp -3333.557345854177 OK ( 0.13 sec) Zn.inp -1699.535304184782 OK ( 0.07 sec) Zr.inp -3536.662607697572 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-1 (85 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-6 (99 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 20.18 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 17.00 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 3.07 sec) Ar_spatial_dep_dielec.inp -33.08869360711063 OK ( 11.78 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 37.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-3 (83 of 253) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-1 (100 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 20.38 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 20.20 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 20.45 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782794 OK ( 20.14 sec) si8_lsd_broy_stm.inp -30.92831595126392 OK ( 7.99 sec) si8_lsd_broy_wc_ene.inp 1440.4655686664 OK ( 6.35 sec) si8_lsd_broy_wc.inp 2032.3788467428 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-2 (79 of 253) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-2-2 (101 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916494 OK ( 1.20 sec) H2_pao_exp.inp -1.160920889695267 OK ( 11.41 sec) H2_pao_fock.inp -1.160920879098306 OK ( 11.21 sec) H2_pao_rotinv.inp -1.160920882475799 OK ( 3.72 sec) H2_pao_gth.inp -1.160920853933126 OK ( 6.82 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.73 sec) H2_pao_exp_checkgrad.inp - OK ( 1.68 sec) H2_pao_fock_checkgrad.inp - OK ( 2.87 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.91 sec) H2_pao_gth_checkgrad.inp - OK ( 5.66 sec) H2_pao_fock_checkforces.inp - OK ( 3.83 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.76 sec) H2O_hybrid_ML.inp -17.187378917470888 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-1 (88 of 253) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-1 (102 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360454 OK ( 15.10 sec) almo-md-full-x-then-scf.inp -136.986095054989818 OK ( 22.36 sec) almo-md-no-aspc.inp -136.473484272127678 OK ( 7.87 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 14.28 sec) almo-md.inp -136.622582484209374 OK ( 8.44 sec) almo-md-wannier.inp -136.473478973445538 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-md (87 of 253) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-1 (103 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581153 OK ( 4.62 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 3.90 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 3.65 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 7.85 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581155 OK ( 3.84 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997498 OK ( 4.30 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.39 sec) H2O-tpssx_libxc.inp -33.88300963208438 OK ( 3.04 sec) diamond_br89_libxc_uks.inp -11.06581614908315 OK ( 53.03 sec) diamond_br89_libxc.inp -11.06581614908316 OK ( 25.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-libxc (76 of 253) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-4 (104 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877216 OK ( 11.05 sec) RI_MP2_H2O_MME.inp -17.054236987687048 OK ( 3.80 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839594 OK ( 8.28 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 5.79 sec) opt_basis_O_ext_init.inp -0.09704622626669 OK ( 8.54 sec) opt_basis_O_auto_gen.inp -0.09700204802704 OK ( 10.05 sec) opt_basis_O_num_func.inp -0.09706590657744 OK ( 8.97 sec) RI_MP2_CH3_auto.inp -7.283986189880475 OK ( 5.22 sec) RI_MP2_H2O_svd.inp -17.049450979836433 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-mp2 (89 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kind (105 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.12 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.32 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310796 OK ( 0.39 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.47 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522688 OK ( 0.61 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.47 sec) UO2-switch2binary_restart-2.inp -77.379440574248079 OK ( 0.49 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 1.18 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 1.37 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232723 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.81 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101347 OK ( 0.68 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 -118.506726020460178 OK ( 0.83 sec) UO2-2x2x2-cascade-1.inp -77.223324647988463 OK ( 2.48 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089795 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549309 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232638 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.26 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.40 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067084 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070878 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844758 OK ( 0.66 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827849988 OK ( 0.34 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855075 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772233111 OK ( 0.82 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.37 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.25 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.81 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-7-2 (94 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-polar (106 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 1.55 sec) graphite2.inp -0.197272966936E+02 OK ( 1.78 sec) graphite3.inp -0.195249325147E+02 OK ( 1.49 sec) graphite-stm.inp - OK ( 13.48 sec) graphite-lumo.inp -15.517030 OK ( 3.38 sec) graph_b111.inp 2.15956187930E+01 OK ( 20.04 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 27.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nonortho (91 of 253) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-5 (107 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.88 sec) CH4-PBE0_TC.inp -7.94392207394986 OK ( 5.86 sec) CH3-PBE0_TC.inp -7.34351803811809 OK ( 6.18 sec) CH3-PBE0_TC_LRC.inp -7.35848767039030 OK ( 9.88 sec) CH4-PBE0_TC_LRC.inp -7.96099821193437 OK ( 7.73 sec) farming-1.inp - OK ( 11.96 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853506 OK ( 1.51 sec) Ne-periodic-shortrange.inp -772.98184640121099 OK ( 9.91 sec) wB97X-V.inp -1.11098988553848 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-4 (97 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-1 (108 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414023 OK ( 0.90 sec) H2O-gapw-all.inp -75.88129901177516 OK ( 0.92 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.36 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.41 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.40 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 2.14 sec) H2S-gapw.inp -11.26886317831872 OK ( 0.76 sec) HF_gapw_all_LB.inp -98.78814781394270 OK ( 0.89 sec) OF_gapw_all_lsd_LB.inp -174.10093735008724 OK ( 2.21 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.47 sec) He2-all.inp -5.00398521082511 OK ( 0.73 sec) He2-all-md.inp -5.02915069972236 OK ( 3.66 sec) H2O-gapw-gth-pvh.inp -17.16034506414024 OK ( 0.99 sec) H2O-gapw-all_noortho.inp -75.88145710711747 OK ( 1.72 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.59 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.59 sec) Be_GAPW.inp -14.78558413889872 OK ( 0.61 sec) Na_atom.inp -154.80563563672257 OK ( 3.77 sec) h2o_dist.inp -17.10541211309398 OK ( 2.13 sec) H2S-gapw-gop.inp -11.25667348799594 OK ( 2.02 sec) H2S-gapw-ot.inp -11.03318649928463 OK ( 0.86 sec) H2S-gapw-gop-ot.inp -11.25777225805386 OK ( 2.31 sec) xrd.inp - OK ( 1.28 sec) HF_gapw_TPSS.inp -100.48458714803913 OK ( 28.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw (98 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-2 (109 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501111 OK ( 2.64 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 2.78 sec) H2O-coul-0.inp -76.02314790926957 OK ( 2.15 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.14 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 3.68 sec) CH3-trunc-1.inp -39.36116309718733 OK ( 4.59 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 8.77 sec) CH3-coul-0.inp -39.39910229689151 OK ( 4.42 sec) h2o-respa.inp -76.02310918726185 OK ( 19.29 sec) h2o-respa_restart.inp -76.02267217092285 OK ( 12.59 sec) H2O-id-auto.inp -88.00800458675086 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-periodic (96 of 253) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-1 (110 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.72 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.65 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.70 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.58 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.90 sec) no-gapw-1.inp 0.239535E+04 OK ( 3.98 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.93 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.76 sec) no-gapw-4.inp 0.329465E+03 OK ( 4.25 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.58 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.73 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.76 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.51 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.81 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.29 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.91 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.57 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.23 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.59 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.59 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.27 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-6 (99 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-4 (111 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 6.19 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 6.28 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 6.19 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.91 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.71 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 7.02 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.94 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 6.36 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.21 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 6.51 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 7.12 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-uks-1 (95 of 253) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-4 (112 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.72 sec) ZrF2-PM6.inp -986.05934590954894 OK ( 0.63 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.18 sec) FeC.inp -545.05816363206486 OK ( 0.13 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.37 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.12 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.17 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.39 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247355 OK ( 2.82 sec) CH3Cl2.inp -675.24590158166950 OK ( 1.23 sec) c2h5cl.inp -567.95662868872841 OK ( 11.11 sec) sio2.inp -655.26147156431978 OK ( 3.83 sec) stp1.inp -1789.84713338782421 OK ( 0.19 sec) stp2.inp -1866.80999960500321 OK ( 0.23 sec) stp3.inp -1830.57737362865419 OK ( 0.19 sec) stp4.inp -1855.59205973407438 OK ( 0.20 sec) stp6.inp -1789.84713338782649 OK ( 0.14 sec) scan_zn_1w_cp2k.inp -282.31129947389309 OK ( 2.23 sec) zn_1w_debug.inp -329.29454943710118 OK ( 8.62 sec) H2O-32.inp -10178.11028409471328 OK ( 5.33 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613684 OK ( 0.18 sec) 2h2o_disp2.inp -649.05174548613684 OK ( 0.22 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-2-2 (101 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-3 (113 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-1 H2O.inp -17.13993294347300 OK ( 1.33 sec) H2O-print.inp -17.13993294347300 OK ( 3.60 sec) H2O-OT-1.inp -17.13993288711845 OK ( 1.52 sec) H2O-OT-2.inp -17.13993271169258 OK ( 1.49 sec) H2O-OT-3.inp -17.14010565296122 OK ( 4.46 sec) H2O-OT-4.inp -17.13983663796180 OK ( 0.82 sec) H2O-OT-5.inp -17.14028120016562 OK ( 0.43 sec) H2O-OT-6.inp -17.14023441038927 OK ( 2.72 sec) H2-1.inp -0.81434928939898 OK ( 2.47 sec) H2-2.inp -0.80551808334131 OK ( 1.82 sec) H2-3.inp -0.81893458480549 OK ( 2.23 sec) Ar-14.inp -20.95260103651522 OK ( 0.33 sec) Ar-15.inp -20.94915328744420 OK ( 0.43 sec) Ar-16.inp -20.95260103651522 OK ( 0.33 sec) Ar-17.inp -20.94915310647788 OK ( 0.34 sec) Ar-18.inp -20.95260103651522 OK ( 0.30 sec) Ar-19.inp -20.94915329488905 OK ( 0.37 sec) Ar-20.inp -20.95260103651522 OK ( 0.26 sec) Ar-21.inp -20.94915329581137 OK ( 0.33 sec) H2O-7.inp -16.61131960956055 OK ( 0.52 sec) H2O-8.inp -16.81098263922690 OK ( 1.46 sec) H2O-9.inp -16.81101028393628 OK ( 0.86 sec) H2O-10.inp -16.81101154661028 OK ( 1.05 sec) H2O-OT-ASPC-1.inp -17.13993294752109 OK ( 2.51 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 2.03 sec) H2O-OT-ASPC-3.inp -17.13994199189055 OK ( 2.74 sec) H2O-OT-ASPC-4.inp -17.13994198373834 OK ( 2.77 sec) H2O-OT-ASPC-5.inp -17.13993068768172 OK ( 1.52 sec) H2O-OT-ASPC-6.inp -17.13941008478001 OK ( 1.33 sec) H2O-bs_input.inp -17.13993294347300 OK ( 1.29 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.72 sec) H2O-broyden-2.inp -17.16049547946142 OK ( 2.63 sec) H2O-inverse_up.inp -17.14017488222620 OK ( 2.07 sec) H2O-magnetic.inp 0.00000000 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-1 (100 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-2 (114 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.51 sec) mol.inp -0.713831957463E+02 OK ( 20.92 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.21 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.40 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.49 sec) water_3_full.inp -12.8190719912 OK ( 0.75 sec) water_3_full_num.inp -12.8190719693 OK ( 0.77 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.87 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.55 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.75 sec) zwitt.inp -0.336338875788E+02 OK ( 3.44 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.11 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.03 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.12 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest (93 of 253) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-3 (115 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-4 CO.inp -111.98853660284691 OK ( 0.90 sec) CO_xastpxfh.inp -92.34078808086018 OK ( 1.90 sec) CO_xastpxfh_locall.inp -92.76703520816211 OK ( 2.48 sec) CO_xastpxfh_150Ry.inp -92.84739365620240 OK ( 3.60 sec) CO_xastpxfh_pdos.inp -92.34078808086014 OK ( 2.56 sec) H2O_gpw.inp -17.10774257570898 OK ( 3.39 sec) Ne-BP.inp -128.04346037104079 OK ( 2.58 sec) H2O_gpw_full_gapw.inp -17.10774257570903 OK ( 3.37 sec) H2O_Onopaw.inp -17.10774257570891 OK ( 3.40 sec) H2O_allnopaw.inp -16.14000416636942 OK ( 30.74 sec) H2O_Hnopaw_pp.inp -14.67461500142970 OK ( 0.51 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.45 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.70 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.67 sec) H2O_Onopaw_gop.inp -17.10699808931190 OK ( 3.06 sec) Fe.inp -1169.32261586005734 OK ( 0.77 sec) H2O_constant_extpot_GAPW.inp -17.15693243216130 OK ( 4.13 sec) H2O_uniform_efield_GAPW.inp -17.15696477358686 OK ( 6.55 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-4 (92 of 253) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hole-funct (116 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005919 OK ( 6.32 sec) H2_dist_0.9_pao.inp -1.153696829899787 OK ( 6.93 sec) H2_dist_1.2_pao.inp -1.105593015895765 OK ( 5.80 sec) H2_dist_0.9_GP.inp -1.153605590904894 OK ( 0.68 sec) H2_dist_0.9_NN.inp -1.153602373735261 OK ( 2.89 sec) H2_dist_0.9_LAZY.inp -1.153510619357356 OK ( 0.66 sec) H2_GP_pot_checkforces.inp - OK ( 4.76 sec) H2_GP_overlap_checkforces.inp - OK ( 4.40 sec) H2_GP_r12_checkforces.inp - OK ( 4.62 sec) H2_LAZY_checkforces.inp - OK ( 4.42 sec) H2_NN_r12_checkforces.inp - OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-4 (104 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/MC/regtest (117 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kind ch2o_1.inp -22.56644338703103 OK ( 0.73 sec) ch2o_2.inp -22.56644338703102 OK ( 0.70 sec) ch2o_3.inp -59.93603129436863 OK ( 0.68 sec) ch2o_4.inp -59.93603129436863 OK ( 0.72 sec) ch2o_5.inp -22.56644338703103 OK ( 0.71 sec) ch2o_6.inp -59.93603129436835 OK ( 0.75 sec) ch2o_7.inp -22.56644338703102 OK ( 0.71 sec) ch2o_8.inp -22.56644338703103 OK ( 0.75 sec) ch2o_9.inp -22.56644338703101 OK ( 0.57 sec) H2_upf.inp -1.13501865268812 OK ( 8.19 sec) H2O_upf.inp -17.11482931890459 OK ( 13.09 sec) CH2O_upf.inp -22.74202023905505 OK ( 18.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-kind (105 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-2 (118 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sccs-2 (114 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-bs (119 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725417886 OK ( 6.75 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 8.57 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 18.38 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 18.03 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 2.03 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467385 OK ( 1.80 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-1 (103 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-filtermat (120 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.56 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 9.40 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 4.04 sec) H2O_md_polar.inp 0.635494006655 OK ( 24.20 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.18 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.004262777344 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-polar (106 of 253) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-4 (121 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276498 OK ( 8.19 sec) CH3_GPW.inp -7.299545357478629 OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-3 (113 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-7 (122 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-1 CO.inp -110.24233125201630 OK ( 0.38 sec) CO_xastphh.inp -100.25171072116858 OK ( 0.78 sec) CO_xastphh_r.inp -90.51322995242431 OK ( 1.33 sec) CO_xastpfh.inp -79.09997117400304 OK ( 1.82 sec) CH3SH_xastpfh_overlap.inp -430.51912534155207 OK ( 18.64 sec) CH3SH_xastpfh_list.inp -430.51907934798317 OK ( 4.99 sec) c8_pmix_gapw_all.inp -302.63376739633372 OK ( 8.95 sec) c8_pmix_gapw_all_xashh.inp -297.77088288755209 OK ( 6.90 sec) c8_broy_gapw_all.inp -303.76231051465788 OK ( 1.96 sec) c8_broy_gapw_all_xashh.inp -296.95066303781346 OK ( 17.72 sec) CO_xastpfh_gsot.inp -79.09997113686617 OK ( 2.44 sec) CO_xastpflex.inp -104.77564814878923 OK ( 7.26 sec) CO_xastpflex_c0.3l0.7.inp -96.35041579566800 OK ( 1.15 sec) CO_xastpflex_c0.3.inp -96.24333752598655 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-1 (102 of 253) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-pol (123 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 4.85 sec) almo-no-deloc.inp -137.557304847837145 OK ( 4.98 sec) s-almo-no-deloc.inp -376.101195108669060 OK ( 9.10 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437596 OK ( 8.59 sec) FH-chain.inp -98.108319996507646 OK ( 4.55 sec) ion-pair.inp -115.006279639489748 OK ( 43.01 sec) LiF.inp -127.539319485674042 OK ( 19.80 sec) zero-electron-frag.inp -98.728605260075227 OK ( 7.42 sec) matrix-iterate.inp -127.379124535160571 OK ( 25.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-2 (90 of 253) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-6 (124 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.27 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.00 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.26 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.10 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.60 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.31 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.28 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.07 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.53 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.99 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.88 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.15 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.25 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.21 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-1 (108 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-2 (125 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 3.77 sec) almo-guess.inp -137.653042892982540 OK ( 9.18 sec) almo-scf.inp -137.652214083391328 OK ( 9.62 sec) almo-d.inp -85.963944792799865 OK ( 14.15 sec) almo-fullx.inp -137.653899517152894 OK ( 4.60 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 7.11 sec) almo-then-wannier.inp -137.653091045559222 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-1 (110 of 253) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-2-1 (126 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931275 OK ( 4.74 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832583 OK ( 5.12 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.11 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.03 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.47 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729770 OK ( 1.91 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 0.92 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835312 OK ( 5.35 sec) CH_GV09_1.0.inp -4.43307760724419 OK ( 8.81 sec) H2O_GV09_1.0.inp -13.36025091212553 OK ( 10.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hole-funct (116 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.36 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.44 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.28 sec) H2_curvy-1.inp -27.808687287776728 OK ( 2.45 sec) H2_curvy-2.inp -27.808687287776721 OK ( 7.18 sec) H2_curvy-3.inp -27.808687287776728 OK ( 2.65 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.07 sec) H2O-ewindow-01.inp -17.178459065026122 OK ( 7.87 sec) H2O-dft-ecube.inp -51.496123149380836 OK ( 5.46 sec) H2O-dipole.inp 0.48621123 OK ( 3.80 sec) H2O-restart-write.inp -51.496123149380857 OK ( 3.52 sec) H2O-restart-read.inp -51.496123418413532 OK ( 1.72 sec) H2O-restart-read-curvy.inp -51.496124073690247 OK ( 2.37 sec) H2O-curvy-prop.inp -17.163926787928439 OK ( 3.87 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 0.37 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.40 sec) ch4_DIIS-TRS4.inp -7.995026750654172 OK ( 1.04 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.69 sec) C_TRS4.inp -5.308551711232752 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-3 (115 of 253) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sparsity (128 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.38 sec) N3-2.inp -29.65932125325821 OK ( 1.66 sec) N3-3.inp -29.49104040674174 OK ( 2.16 sec) N3-4.inp -29.21393266856211 OK ( 1.97 sec) N3-5.inp -29.50636857424769 OK ( 3.66 sec) N3-6.inp -29.47155900771328 OK ( 2.10 sec) N3-7.inp -29.34245996475638 OK ( 2.96 sec) N3-8.inp -27.49588880547295 OK ( 1.82 sec) N3-9.inp -29.51855065776448 OK ( 1.73 sec) N3-10.inp -29.76885496566513 OK ( 1.21 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.61 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.74 sec) H-1.inp -0.48747822927139 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.31 sec) H2O-1.inp -15.42239209735923 OK ( 0.28 sec) H2O.inp -17.16150637179573 OK ( 1.32 sec) H2O-dist-1.inp -34.28553811389403 OK ( 0.71 sec) H2O-dist-2.inp -34.28553811389402 OK ( 0.75 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.81 sec) H2O-dist-4.inp -34.28553811389402 OK ( 0.67 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.26 sec) H2_trip.inp -0.71619563505474 OK ( 0.60 sec) C-sic-1.inp -5.25260234791280 OK ( 1.33 sec) C-sic-2.inp -5.28420620593524 OK ( 0.98 sec) C_ot.inp -5.33746454516260 OK ( 0.61 sec) C_fermi.inp -5.34109284627952 OK ( 0.42 sec) Al_fermi.inp -8.17296838739046 OK ( 3.37 sec) H2O-plan-2.inp - OK ( 2.18 sec) H2O-plan-3.inp - OK ( 21.28 sec) H2O-broy.inp -15.92280592863553 OK ( 0.61 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-2 (109 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-2 (129 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 20.36 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.78 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.10 sec) arginine.inp 0.109450724370E+00 OK ( 0.38 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.30 sec) water_reord.inp 0.183700943310E-02 OK ( 1.38 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.37 sec) liquid.inp -0.857747949868E+02 OK ( 1.68 sec) wat125.inp -0.201482786158E+01 OK ( 0.65 sec) wat125_Tanneal.inp 125.766658 OK ( 0.59 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.65 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.95 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.08 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.18 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.40 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.35 sec) acn-2.inp - OK ( 1.16 sec) H2OFe-5_75-2.inp - OK ( 0.72 sec) I3.inp 0.130398739829E+02 OK ( 0.23 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-5 (107 of 253) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-2 (130 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.02 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.61 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.30 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.85 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.96 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.60 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.10 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.15 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.80 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.77 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.42 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 2.36 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.29 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.20 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.30 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 1.33 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 1.97 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 2.30 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.24 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.15 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.00 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.06 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.51 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.57 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.32 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.74 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.69 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-4 (111 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest (131 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668861709 OK ( 6.59 sec) Al2O3.inp -202.455703790514008 OK ( 5.88 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.60 sec) Co_complex.inp -134.129933980842907 OK ( 1.78 sec) N3_rp_md.inp -270.165560049589089 OK ( 14.23 sec) N3_dp_md.inp -270.165693708851450 OK ( 11.84 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 15.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-4 (112 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-1 (132 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507673 OK ( 5.26 sec) H2O_DSD-BLYP.inp -76.311305833142129 OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-2 (130 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-dm (133 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.84 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 3.06 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.58 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.11 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.72 sec) c2h2_list-1.inp 0.287924E+03 OK ( 4.02 sec) no_list-1.inp 0.111931E+04 OK ( 4.36 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.09 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.88 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.54 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.23 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.71 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-4 (121 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-md-extrap (134 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743435 OK ( 2.51 sec) H2O-3.inp -23.374149178307931 OK ( 7.99 sec) N3-rp_colvar.inp -270.215634431174180 OK ( 11.96 sec) Periclase.inp -44.998481897022657 OK ( 2.88 sec) Periclase_2.inp -42.823082232496290 OK ( 5.91 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.49 sec) LM-KSDO.inp -5270.28169316244475 OK ( 5.95 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 9.73 sec) SiO2.inp -2190.75485654294607 OK ( 11.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-2 (118 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-3 (135 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833920118 OK ( 11.94 sec) cu2cl6_m3_std.inp -169.43148332854582 OK ( 12.32 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859197 OK ( 12.51 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975086 OK ( 12.93 sec) o2.inp -31.67129696552993 OK ( 11.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-bs (119 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-3 (136 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400347 OK ( 5.50 sec) si8_broy_kry.inp -31.06534449610063 OK ( 8.80 sec) si8_broy_kry_r.inp -31.06537126760610 OK ( 18.41 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.72 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.75 sec) si8_broy_lsd.inp -31.14863007679912 OK ( 10.39 sec) md-01.inp -0.116386167908E+01 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-7 (122 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-2 (137 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641267102 OK ( 13.43 sec) Si_bulk8-2.inp -31.297821641253545 OK ( 14.11 sec) Si_bulk8-3.inp -31.297821641252451 OK ( 13.96 sec) Si_bulk8-4.inp -31.297821641259549 OK ( 13.64 sec) Si_bulk8-5.inp -31.297821641210295 OK ( 14.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-filtermat (120 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-epr-1 (138 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.02 sec) MC_QS_restart.inp -51.34909000 OK ( 3.48 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.40 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.38 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.91 sec) canonical.inp 0.55333815 OK ( 0.23 sec) canonical_bias.inp 0.38566238 OK ( 0.56 sec) virial.inp -.723498E+03 OK ( 0.61 sec) hmc.inp -2.49775342 OK ( 19.22 sec) MC_QS_cluster.inp -123.50714373283108 OK ( 41.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/MC/regtest (117 of 253) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-4 (139 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319599 OK ( 5.21 sec) CH3_B2PLYP_allelec.inp -39.834792818663729 OK ( 12.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-3 (135 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-3 (140 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.53 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.25 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.82 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.47 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.17 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.35 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.52 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.24 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.88 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.85 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.73 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.73 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.40 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.40 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.19 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.19 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.51 sec) cubane_15.inp 0.1143720633 OK ( 0.56 sec) cubane_0.inp 0.1143720633 OK ( 0.62 sec) cf_genpot_debug.inp - OK ( 0.28 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.18 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.54 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.62 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.21 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.59 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.62 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.56 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.60 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-6 (124 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-3 (141 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456738 OK ( 0.07 sec) ch2o.inp -475.58698781898619 OK ( 0.10 sec) ch4.inp -180.05471494670991 OK ( 0.20 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272011 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.35 sec) h2op.inp -325.35457974557715 OK ( 0.11 sec) hcn.inp -346.49686119222849 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.22 sec) nh4.inp -256.98965446201572 OK ( 0.18 sec) st.inp -2068.33296097919401 OK ( 0.93 sec) ch4-ot.inp -180.05385433112980 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.57 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.36 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.41 sec) hf_z.inp -499.28113628477763 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.96 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.26 sec) md.inp -233.396761017508879 OK ( 3.44 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.44 sec) hcl.inp -279.22122951626682 OK ( 3.81 sec) hcl_ot.inp -279.22471953349640 OK ( 11.32 sec) hcl_z.inp -279.21403016786405 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-2-1 (126 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-excl-R (142 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587655 OK ( 1.20 sec) Ar-ref-2.inp -42.09263109461507 OK ( 1.47 sec) Ar-ref-3.inp -42.11488990470007 OK ( 8.71 sec) Ar-ref-4.inp -42.28547136845742 OK ( 11.65 sec) Ar-ref-5.inp -42.11488990470006 OK ( 4.65 sec) Ar-ref-6.inp -42.28547136845744 OK ( 4.72 sec) Ar-ref-7.inp -42.28547136845742 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sparsity (128 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-3 (143 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.12 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.02 sec) deca_cg.inp -0.710872118265616 OK ( 0.59 sec) deca_sc.inp -0.252779471272460 OK ( 1.00 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.07 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.11 sec) nacl_cg.inp -160.303854183949824 OK ( 4.01 sec) nacl_sc.inp -160.303854183861347 OK ( 5.82 sec) quartz_cg.inp 0.110910625643E+02 OK ( 17.05 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.95 sec) flibe.inp -0.117512040363E+01 OK ( 0.16 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-2020-10-21_19-39-27/tests/Fist/regtest-pol (123 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-excl-G (144 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 8.13 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 10.35 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 11.55 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230289 OK ( 1.99 sec) Ar_neumann.inp -21.07453252008573 OK ( 24.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-1-2 (125 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-2 (145 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287981 OK ( 6.65 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 8.49 sec) CH3-BP-CAUCHY.inp -7.36936246287981 OK ( 6.68 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 8.55 sec) CH4-BP-MO_DIAG.inp -8.07859057522803 OK ( 4.35 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522803 OK ( 4.37 sec) CH4-BP-NONE.inp -8.07630758920494 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-2 (129 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lrigpw (146 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.04 sec) c2h4.inp -311.78373390456738 OK ( 0.07 sec) ch2o.inp -475.58698781898784 OK ( 0.15 sec) ch4.inp -180.05471494670991 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272011 OK ( 0.28 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.44 sec) h2op.inp -325.35457974557715 OK ( 0.19 sec) hcn.inp -346.49686119222849 OK ( 0.08 sec) hf.inp -499.98506659307861 OK ( 0.28 sec) nh4.inp -256.98965446201584 OK ( 0.15 sec) st.inp -2068.33296098844403 OK ( 0.91 sec) ch4-ot.inp -180.05385433112997 OK ( 0.36 sec) h2o_lsd-ot.inp -348.56201309940349 OK ( 5.61 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509920 OK ( 0.43 sec) NO2-ROKS.inp -746.41195754911951 OK ( 0.41 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.15 sec) h2op_2.inp -329.25843416230225 OK ( 1.01 sec) h2po4.inp -2630.34613336615485 OK ( 3.44 sec) geom.inp -5484.98115383716959 OK ( 6.59 sec) b2h6_pm6.inp -191.26932146375484 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700686 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880879 OK ( 0.23 sec) H2O-MNDOD.inp -351.41062850631926 OK ( 0.32 sec) hcl.inp -277.98253318495534 OK ( 0.08 sec) brcl.inp -421.70439235613469 OK ( 0.10 sec) sih_x.inp -96.26092844300443 OK ( 0.11 sec) sih_y.inp -96.26092844300445 OK ( 0.09 sec) tio.inp -349.24954119989445 OK ( 0.15 sec) tio_noheader.inp -349.24954119989445 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.10 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.28 sec) h2o_gks_e.inp -312.28506268668798 OK ( 1.10 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.65 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.62 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.65 sec) dimer_atprop.inp -697.08211512089360 OK ( 1.05 sec) h2o_vib.inp 1922.908930 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest (131 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lrigpw-2 (147 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021573 OK ( 1.45 sec) extrap-2.inp -34.29743946995561 OK ( 1.94 sec) extrap-3.inp -34.29743946992078 OK ( 1.49 sec) extrap-4.inp -23.96820620699205 OK ( 1.65 sec) extrap-5.inp -34.29743946992072 OK ( 1.51 sec) extrap-6.inp -34.29743970376084 OK ( 1.71 sec) extrap-7.inp -24.76638357918284 OK ( 1.84 sec) extrap-8.inp -34.29743792262830 OK ( 1.39 sec) extrap-9.inp -34.29743942804828 OK ( 1.68 sec) extrap-10.inp -34.29743946992077 OK ( 1.53 sec) extrap-1-far.inp -34.03789069166157 OK ( 1.51 sec) extrap-2-far.inp -34.03789067208720 OK ( 1.26 sec) extrap-3-far.inp -34.03789067213884 OK ( 1.29 sec) extrap-4-far.inp -34.03789067210311 OK ( 1.30 sec) extrap-5-far.inp -34.03789067213887 OK ( 1.31 sec) extrap-6-far.inp -34.03789055570335 OK ( 1.42 sec) extrap-7-far.inp -34.03789064672605 OK ( 1.45 sec) extrap-8-far.inp -34.03789067213751 OK ( 1.27 sec) extrap-9-far.inp -34.03789088339538 OK ( 1.84 sec) extrap-10-far.inp -34.03789067213842 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-md-extrap (134 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-3 (148 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 1.82 sec) H2-big-2.inp -27.808422055526428 OK ( 1.70 sec) H2-big-3.inp -27.808586398678521 OK ( 1.73 sec) H2-big-4.inp -27.808505168773507 OK ( 2.03 sec) H2-big-5.inp -18.233645147453295 OK ( 0.73 sec) H2-big-6.inp -18.233645147453295 OK ( 0.73 sec) H2-big-7.inp -27.808422055039298 OK ( 3.47 sec) H2-big-8.inp -27.808422055039291 OK ( 3.39 sec) H2-big-9.inp -27.808395635729639 OK ( 1.77 sec) H2-big-10.inp -27.861568533860275 OK ( 7.80 sec) H2-big-11.inp -27.861590481707818 OK ( 13.75 sec) H2-big-12.inp -27.808422055039291 OK ( 1.60 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.58 sec) H2-big-nimages.inp -27.808422055039308 OK ( 1.82 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.34 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.12 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-1 (132 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw-cubic (149 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523585 OK ( 7.76 sec) CH3-BP-NONE_DM.inp -7.36784986947985 OK ( 7.17 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 8.11 sec) CH4-BP-NONE_DM.inp -8.07630758920513 OK ( 4.37 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 4.80 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826017 OK ( 3.82 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-dm (133 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-1 (150 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 28.22 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042435 OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ps-implicit-2-3 (136 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-4 (151 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.36 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.76 sec) nh3-meta-ref.inp - OK ( 0.36 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.69 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.77 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.80 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.75 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.75 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.75 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.10 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.25 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.25 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.26 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.26 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.55 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.13 sec) cyhex.inp 0.334467445119E-01 OK ( 0.15 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 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 ( 0.08 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.06 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.19 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.24 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.22 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.24 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.77 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.75 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.19 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.62 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.72 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.76 sec) nh3-meta-walks_2r.inp 0.146633526501E-01 OK ( 0.68 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.20 sec) lewis.inp -25.423499443424973 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-4 (139 of 253) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-3 (152 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.83 sec) H2O-meta.inp -17.16168353866061 OK ( 4.71 sec) H2O-meta_res0.inp -17.16173774136887 OK ( 1.83 sec) H2O-meta_res1.inp -17.16200759021131 OK ( 1.22 sec) H2O-meta_res2.inp -17.16019189141380 OK ( 2.89 sec) H2O-meta_res3.inp -17.16211383662711 OK ( 2.88 sec) H2O-tpss.inp -34.47564039700802 OK ( 2.32 sec) H2O-tpss_new.inp -34.47564039700803 OK ( 2.14 sec) farming.inp - OK ( 4.75 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.95 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.74 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-2 (137 of 253) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-4 (153 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590100 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.20 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 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 ( 0.15 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.13 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-excl-R (142 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/LIBTEST (154 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.59 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.01 sec) dftd3_t6.inp -84.2986351038 OK ( 4.64 sec) dftd3_t7.inp -84.2986244998 OK ( 4.08 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.39 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.47 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.67 sec) dftd3_t11.inp -84.2986400085 OK ( 4.91 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.90 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.81 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.66 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.75 sec) argon-vdW-DF1.inp -85.04054534692293 OK ( 1.53 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.53 sec) argon-vdW-DF-cx.inp -84.54205188165939 OK ( 1.53 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.55 sec) argon-vdW-DF-optB88.inp -84.83650261177549 OK ( 2.61 sec) argon-vdW-DF-optPBE.inp -84.83934531956024 OK ( 2.80 sec) argon-vdW-DF2-b86r.inp -84.62927314676060 OK ( 1.40 sec) argon-vdW-DF-cx0p.inp -42.30331559084038 OK ( 21.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-5-vib (155 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346219941393 OK ( 9.02 sec) H2O_B2PLYP.inp -76.294872753304546 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-double-hybrid-1 (150 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-stress (156 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 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 ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-excl-G (144 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-1 (157 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223427 OK ( 5.97 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401861 OK ( 2.87 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312678 OK ( 2.68 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702201 OK ( 6.27 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245522199 OK ( 2.40 sec) Li-hybrid-MCY3.inp -7.46323602712941 OK ( 9.42 sec) Ne-hybrid-MCY3.inp -128.86159937475949 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-3 (141 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-4 (158 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 9.11 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.58 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.02 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.38 sec) H2Om.inp -75.90112324269103 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-epr-1 (138 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-2 (159 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.16 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.42 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.77 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.32 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.44 sec) al2o3.inp -0.281494799779E+03 OK ( 1.01 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.52 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.42 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.48 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.43 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.59 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.27 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.33 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.11 sec) NaCl.inp -0.754271873807E+02 OK ( 0.57 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.48 sec) water_2_TS.inp -0.0007023080 OK ( 3.30 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.29 sec) argon.inp -0.0001787063 OK ( 2.51 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.45 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.48 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.79 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-3 (140 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-3 (160 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.32 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 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 ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868792 OK ( 6.12 sec) Ru.inp -15.9518066199 OK ( 2.26 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.52 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 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 ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046115 OK ( 0.26 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0635722242 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.88 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751189 OK ( 3.13 sec) C.inp -37.799871796427 OK ( 0.26 sec) C_ADMM.inp -37.758721798836 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-2 (145 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-5 (161 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.08 sec) C4H10-qmmm-gauss-1.inp -27.99615935897855 OK ( 0.66 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.73 sec) C4H10-qmmm-gauss-3.inp -16.28646466174746 OK ( 1.34 sec) C4H10-qmmm-gauss-4.inp -14.20640099563047 OK ( 1.46 sec) C4H10-qmmm-gauss-5.inp -14.20640099563067 OK ( 1.41 sec) C4H10-qmmm-gauss-6.inp -14.20640099563045 OK ( 1.47 sec) C4H10-qmmm-gauss-7.inp -14.93841856837199 OK ( 1.37 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.79 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.92 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.02 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.00 sec) sio2-qmmm-gauss-1.inp -487.25602648637516 OK ( 2.10 sec) sio2-qmmm-gauss-2.inp -487.31898448595405 OK ( 1.98 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 1.21 sec) constr.inp -28.2314151411 OK ( 3.61 sec) C4H10-qmmm-gauss-12.inp -14.20640099562900 OK ( 1.37 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.58 sec) constr_hb_qm.inp -30.55019251858398 OK ( 2.70 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-3 (143 of 253) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-laplace-mp2 (162 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462248 OK ( 10.43 sec) H2O_ADMM_MP2.inp -17.098151921338051 OK ( 13.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-4 (151 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-1 (163 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.03 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.03 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.18 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.07 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 ( 0.16 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.19 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-3 (152 of 253) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rpa-cubic-scaling (164 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 4.96 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522804 OK ( 4.17 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 4.70 sec) CH4-BP-CAUCHY.inp -8.07859057522803 OK ( 4.24 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 4.87 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 4.84 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003719440 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-3 (148 of 253) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-3 (165 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.18 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.10 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 ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.09 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.07 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 ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.26 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-2020-10-21_19-39-27/tests/QS/regtest-sym-2 (159 of 253) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-2 (166 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 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 ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.01 sec) G_C3v.inp - OK ( 0.01 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 ( 0.03 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 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 ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 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 ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.03 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-5 (161 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-3 (167 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.15 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.10 sec) wat_mode_sel_range.inp - OK ( 0.10 sec) wat_md_vib_init.inp 165.643771 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.46 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.35 sec) N3dye_vib_bfgs.inp 1503.830473 OK ( 3.61 sec) N3dye_vib_bfgs2.inp 1721.151824 OK ( 1.38 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.48 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.42 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.32 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.39 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-5-vib (155 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-2 (168 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-3 CO.inp -113.27555193628911 OK ( 3.21 sec) CO_xastpxhh.inp -103.60211898341086 OK ( 8.04 sec) CO_xastpval.inp -113.27555193676143 OK ( 0.68 sec) CO_xastpxhh_loclist.inp -89.94440214375294 OK ( 1.46 sec) CO_xes_core1homo0.inp -112.77416154443789 OK ( 4.27 sec) CO_xes_core0.5.inp -103.51266887220316 OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-3 (160 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-3 (169 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.16 sec) c_32_Ca33Ge.inp - OK ( 0.20 sec) c_32_Ca7Ge.inp - OK ( 0.26 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.72 sec) c_32_Cr23C6.inp - OK ( 0.56 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.35 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.14 sec) c_32_fluorite.inp - OK ( 0.24 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 ( 0.25 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.17 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.18 sec) c_32_Si34.inp - OK ( 0.29 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.36 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.13 sec) c_5_bSe.inp - OK ( 0.11 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.43 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.06 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 ( 0.07 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-4 (158 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-15 (170 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664183 OK ( 2.17 sec) c8_broy.inp -43.77621008751530 OK ( 2.64 sec) c8_broy_gop.inp -44.22132785400969 OK ( 4.96 sec) c8_broy_gapw.inp -41.31719460954738 OK ( 4.28 sec) c8_broy_gapw_gop.inp -41.82739236900886 OK ( 8.07 sec) Ne_nlcc_md.inp -70.15254024270337 OK ( 4.80 sec) c8_broy_elpa.inp -43.77621008751454 OK ( 2.64 sec) Ne_GAPW_nlcc_md.inp -70.17028025545692 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-4 (153 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-2 (171 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483160 OK ( 7.50 sec) RI_laplace_MP2_CH3.inp -7.261764758835334 OK ( 9.39 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493820 OK ( 9.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-laplace-mp2 (162 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-2 (172 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679434E+00 OK ( 11.70 sec) ch3.inp 2.83902801612E+01 OK ( 5.91 sec) ch4-admm.inp -7.10694505578E+00 OK ( 10.84 sec) h2o.inp 1.26297506406E+01 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-stress (156 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-2 (173 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284283 OK ( 9.74 sec) H2_tz2p_lri_diag.inp -1.05776908391433 OK ( 3.67 sec) H2_tz2p_lri_ot.inp -1.10263848158050 OK ( 3.42 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.13 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.99 sec) O2_debug_ints.inp - OK ( 2.90 sec) H2O_lri_stress.inp -17.14960221355734 OK ( 2.36 sec) H2O_lri_inv_autoselect.inp -17.14529622380728 OK ( 1.08 sec) H2O_lri_shg.inp -10.25090613732623 OK ( 1.66 sec) H2O_lri_molopt.inp -17.16069003516495 OK ( 11.74 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lrigpw (146 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-nonscc (174 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 1.02 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.09 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 ( 0.04 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 ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.05 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 ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.50 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.03 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 ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.06 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 ( 0.09 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sym-1 (163 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-2 (175 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.65 sec) HeH-cdft-newton-fd1.inp -2.432124886284533 OK ( 6.28 sec) HeH-cdft-md-newton-1-1.inp -2.438122049395682 OK ( 3.43 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478655 OK ( 4.54 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478655 OK ( 4.37 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302372 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-3 (165 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-4 (176 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/LIBTEST test_01.inp - OK ( 6.33 sec) test_02.inp - OK ( 1.88 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 ( 11.81 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.13 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.19 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.44 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.37 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.29 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 5.23 sec) test_eri_mme_accuracy.inp - OK ( 0.90 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.13 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.88 sec) test_eri_mme_performance.inp - OK ( 2.28 sec) test_minimax.inp - OK ( 0.57 sec) test_shg_integrals_01.inp - OK ( 1.95 sec) test_shg_integrals_02.inp - OK ( 0.82 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.71 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.80 sec) grid_ref_backend_nonortho.inp -18.04976254477505 OK ( 0.36 sec) grid_validate_nonortho.inp -18.04976254477501 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/LIBTEST (154 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-5 (177 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287981 OK ( 6.41 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287981 OK ( 6.42 sec) CH3-BP-NONE.inp -7.36784986947985 OK ( 6.37 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 7.77 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702654 OK ( 6.30 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348905 OK ( 8.73 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-admm-1 (157 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-shell-pol (178 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600319202859 OK ( 11.50 sec) 2H2O_dpa_2.inp -34.38595438054632 OK ( 11.04 sec) 2H2O_dpa_3.inp -34.38555812484104 OK ( 11.85 sec) 2H2O_dpa_4.inp -34.32111644864406 OK ( 8.81 sec) 2H2O_dpa_5.inp -34.38555821385118 OK ( 16.41 sec) 2H2O_dpa_6.inp -34.32111647478383 OK ( 13.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lrigpw-2 (147 of 253) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-stress (179 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.13 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.91 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.18 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 1.02 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.98 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.11 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.63 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.07 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.51 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.71 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.38 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.31 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.00 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.96 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469376 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-2 (168 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hirshfeld (180 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.38 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.68 sec) ace_ala_nme_pm6_02.inp -67.527159993647956 OK ( 1.81 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.70 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.94 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.02 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.91 sec) ace_ala_nme_pm6_07.inp -67.527158204109583 OK ( 1.87 sec) ace_ala_nme_pm6_08.inp -67.527152581625842 OK ( 1.76 sec) ace_ala_nme_pm6_09.inp -67.527156546702599 OK ( 1.78 sec) ace_ala_nme_pm6_10.inp -67.527164789910103 OK ( 0.93 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.06 sec) ace_ala_nme_pm6_12.inp -67.527159678952557 OK ( 0.91 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.30 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.43 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-2 (172 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-image (181 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.29 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.23 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.23 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.30 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.15 sec) ethene.inp 0.300193181240E-02 OK ( 0.35 sec) butane.inp 0.465913117368E-01 OK ( 1.09 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.63 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.44 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.47 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.38 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.41 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.42 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.41 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.28 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.46 sec) h2po4.inp -0.793833783008E+01 OK ( 0.83 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.13 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.91 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.36 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.18 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-2020-10-21_19-39-27/tests/Fist/regtest-1-2 (166 of 253) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.58 sec) HeH-cdft-newton-fd1backward.inp -2.80099212205627 OK ( 1.55 sec) HeH-cdft-newton-fd2.inp -2.71319731375242 OK ( 2.03 sec) HeH-cdft-newton-fd1central.inp -2.76357512333564 OK ( 2.02 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852694911334 OK ( 5.59 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516547 OK ( 1.17 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811925110 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-2 (173 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-4 (182 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-meta (183 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359821 OK ( 0.09 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 ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.62 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.71 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.47 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.86 sec) MoS.inp -2.99616182900092 OK ( 0.39 sec) n2.inp -4.86560729572790 OK ( 0.68 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.42 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.71 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.75 sec) si_kp2.inp - OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/DFTB/regtest-nonscc (174 of 253) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-2 (184 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581151 OK ( 2.79 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728364 OK ( 3.63 sec) CH3-hybrid-handh-lsd.inp -39.50416074421432 OK ( 3.64 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535628 OK ( 3.74 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303279 OK ( 3.69 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 3.65 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-2 (171 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine-2 (185 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.40 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.56 sec) H+.inp 0.016349647995117 OK ( 0.53 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.21 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632457 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 ( 2.68 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.77 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.23 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.79 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.06 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.99 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.68 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 4.17 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.23 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.88 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-3 (167 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-1 (186 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085857 OK ( 6.50 sec) si8_lsd_broy_wc_list.inp 992.1693045497 OK ( 6.19 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823575 OK ( 6.35 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.24 sec) c8_kerker.inp -44.11857062837737 OK ( 1.46 sec) c8_pmix.inp -43.56688833744247 OK ( 1.40 sec) c8_pmix_gapw.inp -41.11266625407772 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-6-3 (169 of 253) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.30 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.42 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.37 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.11 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.12 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.35 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.14 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.33 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.81 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.72 sec) sod.inp 0.119421504330E+02 OK ( 0.26 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.05 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.10 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.31 sec) H2O-ST_debug.inp 0.000001983246 OK ( 3.94 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.33 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.33 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.21 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.96 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-2 (175 of 253) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/DFTB/regtest (188 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-4 4ring1.inp -596.99320479878133 OK ( 2.39 sec) 4ring2.inp -596.99253723879917 OK ( 2.21 sec) 5ring1.inp -747.21035426293599 OK ( 2.06 sec) 5ring2.inp -747.21035426293690 OK ( 2.00 sec) 5ring3.inp -747.20965558442981 OK ( 2.17 sec) 6ring1.inp -896.90110401255163 OK ( 2.14 sec) 6ring2.inp -896.90118006227249 OK ( 1.74 sec) 6ring3.inp -896.90058084917837 OK ( 2.15 sec) 6ring4.inp -896.90057395770464 OK ( 2.29 sec) 6ring5.inp -896.90289382793731 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-4 (176 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/xTB/regtest (189 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.53 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.32 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.73 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.65 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.27 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005362177 OK ( 6.36 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644229495 OK ( 6.03 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.20 sec) G0W0_OH_PBE.inp 11.80 OK ( 11.15 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.10 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gw-cubic (149 of 253) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-9 (190 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.38 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.42 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 ( 0.37 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.33 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452865E-02 OK ( 7.04 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 7.13 sec) mtd_test0_cuthill.inp -0.876148635073E-02 OK ( 6.63 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 7.28 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-15 (170 of 253) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-gapw (191 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.26 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.80 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.80 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.27 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 7.23 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-5 (177 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-1 (192 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.36 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.32 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.47 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.43 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.62 sec) o2_ot_lwdn_1.inp -31.70373819277473 OK ( 0.55 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.75 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.16 sec) h2o_ot_precond_5.inp -15.99918948167225 OK ( 0.18 sec) h2o_ot_precond_6.inp -15.99918948167225 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.17 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.26 sec) no_ot_precond_3.inp -24.42342773822941 OK ( 0.19 sec) no_ot_precond_5.inp -24.52785846600652 OK ( 0.31 sec) no_ot_precond_6.inp -24.52785846600652 OK ( 0.29 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.36 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.27 sec) no_ot_precond_10.inp -24.51330398781546 OK ( 0.24 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine-2 (185 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-4 (193 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.41 sec) htest_2.inp -17.14603641519601 OK ( 0.42 sec) htest_3.inp -17.14603641519601 OK ( 0.46 sec) htest_4.inp -17.14603641519601 OK ( 0.42 sec) htest_5.inp -17.14603641519601 OK ( 0.43 sec) htest_6.inp -17.14603641519601 OK ( 0.64 sec) htest_7.inp -17.13771713041178 OK ( 0.59 sec) htest_8.inp -17.13771713041178 OK ( 0.58 sec) htest_9.inp -17.13771713041178 OK ( 0.90 sec) hlsd_1.inp -16.81101156813313 OK ( 0.74 sec) hlsd_2.inp -16.81101156813313 OK ( 1.32 sec) hlsd_3.inp -16.81101156813313 OK ( 0.76 sec) hlsd_4.inp -16.81101156813313 OK ( 0.80 sec) hlsd_5.inp -16.81101156813313 OK ( 0.97 sec) hlsd_6.inp -16.80070757658133 OK ( 0.92 sec) hlsd_7.inp -16.80070757658134 OK ( 0.92 sec) hlsd_8.inp -16.80070757658133 OK ( 1.30 sec) hlsd_9.inp -16.80070757658133 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hirshfeld (180 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-1 (194 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 4.66 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 5.24 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.75 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 8.28 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-image (181 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-chi-1 (195 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429030869 OK ( 15.52 sec) input_shell.inp -178.836492432580229 OK ( 15.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-shell-pol (178 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-14 (196 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.65 sec) acid_water_meta.inp -79.84585655597029 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-meta (183 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-10 (197 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 7.38 sec) H2-vib_tc.inp -5.75148845 OK ( 7.16 sec) H2O-2.inp -17.14619644944920 OK ( 1.02 sec) H2O-3.inp -17.14553123442888 OK ( 1.23 sec) H2O-4.inp -17.14677584577016 OK ( 1.05 sec) ZrO.inp -62.20520122490163 OK ( 0.66 sec) Ar-12.inp -21.04251999575885 OK ( 0.90 sec) Ar-13.inp -21.12624107439688 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-2-1 (186 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine (198 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.09 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.15 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.11 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.23 sec) fdeb_1.inp - OK ( 1.16 sec) fdeb_2.inp - OK ( 1.16 sec) fdeb_3.inp - OK ( 1.14 sec) fdeb_4.inp - OK ( 1.45 sec) fdeb_5.inp - OK ( 1.03 sec) fdeb_6.inp - OK ( 1.65 sec) fdeb_7.inp - OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/DFTB/regtest (188 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-1 (199 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494370 OK ( 13.25 sec) H2O-02.inp -17.157097357546633 OK ( 13.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-2 (184 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest_2 (200 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.23 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.23 sec) epc_1.inp -5.77019903377017 OK ( 0.26 sec) epc_2.inp -5.77017237051011 OK ( 0.25 sec) epc_3.inp -5.77019903377017 OK ( 0.28 sec) epc_4.inp -5.77021119370206 OK ( 0.41 sec) fdeb_1.inp - OK ( 1.34 sec) fdeb_2.inp - OK ( 1.43 sec) fdeb_3.inp - OK ( 1.10 sec) fdeb_4.inp - OK ( 1.58 sec) fdeb_5.inp - OK ( 1.41 sec) fdeb_6.inp - OK ( 1.41 sec) fdeb_7.inp - OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/xTB/regtest (189 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-1 (201 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260900 OK ( 3.40 sec) 2gly_IT-NEB-CV.inp -1.78745287527581 OK ( 6.25 sec) 2gly_IT-NEB-CV-res.inp -1.79824935499477 OK ( 2.07 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295020938 OK ( 9.02 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84521363382225 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-4 (182 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-2 (202 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052114063 OK ( 2.80 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.45 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.38 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.43 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.29 sec) dftd3src1.inp -0.02610167828267 OK ( 6.45 sec) dftd3src2.inp -0.01190472610032 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-2-erf (203 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.86 sec) HeH-cdft-secant.inp -2.43380161367035 OK ( 2.59 sec) HeH-cdft-broyden-bt1.inp -2.43247404298119 OK ( 4.50 sec) HeH-cdft-broyden-bt2.inp -2.43226496743100 OK ( 3.92 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790311009 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-4-1 (192 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-md-lgvregion (204 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730753 OK ( 2.80 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.36 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 6.66 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-gapw (191 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-2-swave (205 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.08 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.13 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.18 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.19 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.97 sec) argon.inp -0.211229963864E+00 OK ( 0.89 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.76 sec) water_1.inp 0.374760458659E-02 OK ( 1.11 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.17 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.17 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.22 sec) water_2.inp 0.268336530288E-02 OK ( 1.02 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-1-1 (194 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-8 (206 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.65 sec) crys_per_qmmm_anal.inp -0.03306937253925 OK ( 2.46 sec) crys_per_qmmm_spln.inp -0.03306936689206 OK ( 2.53 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.64 sec) acn-qmmm-re.inp -14.78512402428204 OK ( 0.68 sec) acn-conn-1.inp -291.98859227621193 OK ( 2.60 sec) wat_nacl.inp -16.691503876245214 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-4 (193 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-2 (207 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.91 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.12 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.01 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.02 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.11 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.12 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.05 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 ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-14 (196 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-eda (208 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 1.97 sec) water-cdft-1.inp 7.980507208154 OK ( 0.44 sec) water-cdft-2.inp 7.980507208154 OK ( 0.42 sec) water-cdft-3.inp 7.980507208154 OK ( 0.39 sec) water-cdft-4.inp 7.980507208154 OK ( 0.44 sec) water-cdft-5.inp 7.980507208154 OK ( 0.49 sec) water-cdft-6.inp 7.980507208154 OK ( 0.41 sec) water-cdft-9.inp 9.993315307080 OK ( 5.33 sec) water-cdft-7.inp 7.895327942825 OK ( 0.40 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-1 (199 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-gauss (209 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.91 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.75 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.73 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.68 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.47 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.73 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.67 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.81 sec) Si_tersoff_qmmm.inp -3418.06809308978563 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/SE/regtest_2 (200 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-3 (210 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.87 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 0.90 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.95 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 0.92 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 1.41 sec) o2_ot_refine_2.inp -31.29867256671338 OK ( 1.46 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 1.67 sec) o2_ot_refine_diis_2.inp -31.26277230138914 OK ( 1.57 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.45 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine (198 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-epr-2 (211 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.25 sec) NO2-ROKS.inp -203.77833570926853 OK ( 2.86 sec) C-levelshift.inp -37.44694658478286 OK ( 1.56 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.73 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gapw-2 (202 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-1-vib (212 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.14 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.18 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.70 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.71 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.72 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.68 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.42 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.64 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.62 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.24 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.04 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.91 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-10 (197 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-all-electron (213 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566766 OK ( 19.42 sec) C2H4_GRRM.inp -13.92453880694729 OK ( 0.34 sec) h2o_GRRM.inp 1465.675518 OK ( 3.61 sec) C2H4_frozen_GRRM.inp -13.92453880694729 OK ( 0.35 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.37 sec) C2H4_SCINE.inp -13.13721155240728 OK ( 0.58 sec) h2o_SCINE.inp 1465.675518 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-gpw-9 (190 of 253) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-1 (214 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.09 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.98 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.71 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-chi-1 (195 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FARMING/regtest-1 (215 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007010 OK ( 7.51 sec) Li.inp -7.442887463667532 OK ( 9.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mp2-1 (201 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-1 (216 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030231 OK ( 1.47 sec) langevin_regions-2.inp -34.29678091855059 OK ( 1.48 sec) langevin_regions-3.inp -34.28350497030236 OK ( 1.45 sec) langevin_regions-4.inp -34.28727330165425 OK ( 1.55 sec) langevin_regions-5.inp -34.36743843099328 OK ( 2.01 sec) langevin_regions-6.inp -34.36335813030949 OK ( 1.99 sec) langevin_regions-7.inp -34.37404120268451 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-md-lgvregion (204 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-9 (217 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/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 ( 0.02 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-2020-10-21_19-39-27/tests/Fist/regtest-gauss (209 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine-3 (218 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.67 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.52 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.49 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.39 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.50 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.47 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.52 sec) HeH-cdft-5.inp 0.1451730892933 OK ( 0.88 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 0.92 sec) HeH-cdft-7.inp 0.1451730892933 OK ( 0.95 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-2 (207 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-11 (219 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861444 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 2.15 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 2.17 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.26 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-2-erf (203 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-as (220 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-eda (208 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-1 (221 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744066 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733209 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888066 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-2-swave (205 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-13 (222 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.19 sec) G87_2.inp -0.145433971013E+01 OK ( 3.11 sec) G96.inp -0.136974966200E+01 OK ( 3.15 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.21 sec) water.inp -0.217671791223E-04 OK ( 1.08 sec) water_vel.inp 0.326955141887E-03 OK ( 1.11 sec) water_2.inp 0.210987116850E-02 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-8 (206 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-3 (223 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.75 sec) farming-2.inp - OK ( 0.80 sec) farming-3.inp - OK ( 0.83 sec) farming-4.inp - OK ( 0.82 sec) farming-5.inp - OK ( 0.86 sec) farming-6.inp - OK ( 0.71 sec) farming-7.inp - OK ( 0.79 sec) farming-8.inp - OK ( 0.73 sec) farming-9.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FARMING/regtest-1 (215 of 253) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316858E-02 OK ( 3.32 sec) LiH-stress-lda-uks.inp -5.41331233598E-02 OK ( 4.68 sec) LiH-stress-pbe-rks.inp 3.10592428840E-01 OK ( 5.26 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 7.49 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.48 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 24.07 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-stress (179 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-2 (224 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-3-1 (225 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.81 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.47 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-epr-2 (211 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-11 (219 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mom-1 (226 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-1 (227 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.86 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.71 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-all-electron (213 of 253) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.55 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 ( 0.53 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 ( 0.26 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.40 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-9 (217 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-3 (228 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088578 OK ( 2.77 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104160 OK ( 2.62 sec) H2O-hybrid-pbe0.inp -76.31995335312671 OK ( 2.72 sec) H2O-hybrid-b3lyp.inp -76.37338940401861 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hybrid-1 (214 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/optimize_input/regtest-1 (229 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.48 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.53 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232907 OK ( 0.83 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232907 OK ( 0.79 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.33 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.35 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.50 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.42 sec) h2o_ot_precond_1.inp -16.05766867329449 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.21 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-refine-3 (218 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-spin-spin-1 (230 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881031 OK ( 1.93 sec) wfn_ex2.inp -636.12635360968090 OK ( 1.67 sec) wfn_ex3.inp -636.12635356503438 OK ( 2.10 sec) wfn_ex4.inp -636.12635359101114 OK ( 2.21 sec) H2O-4.inp -636.04298707879650 OK ( 3.69 sec) LiH.inp 1.04528094398E+01 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-3 (210 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-properties/resp (231 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-2 (232 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.45 sec) driver-restart.inp 0.1076965059321596E+03 OK ( 0.72 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/optimize_input/regtest-1 (229 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-1 (233 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153418 OK ( 0.87 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 0.48 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 0.48 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 0.57 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-pao-3 (228 of 253) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-field (234 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.74 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.80 sec) H2-rtp.inp -0.90223968349592 OK ( 1.00 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.16 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.03 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rtp-1 (221 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-3 (235 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.36 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.15 sec) H2O-MNDO.inp -12.913048351744971 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SE/regtest-3-1 (233 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-optbas (236 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775489 OK ( 1.29 sec) 2gly_CI-NEB.inp -0.18925537289865 OK ( 1.35 sec) 2gly_EB-NEB.inp 49.32408422891431 OK ( 1.36 sec) 2gly_IT-NEB.inp 0.38518828458693 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-1 (227 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-linearscaling (237 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.69 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.25 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.38 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574299 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-cdft-3-1 (225 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SWARM/regtest-glbopt-1 (238 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.84 sec) ch4-gapw-issc-2.inp 0.1124123675279334E+01 OK ( 0.94 sec) no-gapw-issc-1.inp 0.2411285287389033E+03 OK ( 1.03 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.47 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.94 sec) he-polar-1.inp 0.136258E+02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-spin-spin-1 (230 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-field (234 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.02 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.01 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-1 (216 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/TAMC/regtest (239 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS (240 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-3 (241 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.44 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.07 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-13 (222 of 253) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lsroks (242 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.60 sec) CH3OH_periodic.inp 2.456029 OK ( 0.45 sec) graphite.inp -1.073313 OK ( 1.87 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.49 sec) graphite_REPEAT.inp 0.006058 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-properties/resp (231 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-lrigpw (243 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.16 sec) be.inp -14.49107600944470 OK ( 9.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-as (220 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-2 (244 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418282 OK ( 0.87 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.82 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.93 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.84 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.06 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 0.90 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-mom-1 (226 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-fftw (245 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383606358 OK ( 1.35 sec) 2gly_DIIS-NEB.inp -2.62726002522029 OK ( 1.51 sec) 2gly_DIIS-SD-NEB.inp -0.92697352458296 OK ( 1.14 sec) 2gly_DIIS-SD-2.inp -1.06490775750368 OK ( 1.66 sec) 2gly_DIIS-DNEB.inp -1.91989337360428 OK ( 1.57 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-2 (224 of 253) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-libxc (246 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.57 sec) w3-filter.inp -51.14051793253783 OK ( 1.08 sec) w3-filter-2.inp -78.30555080313481 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-linearscaling (237 of 253) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.88 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.32 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-3 (223 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sto (247 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/ATOM/regtest-libxc (246 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097407 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QMMM/QS/regtest-lrigpw (243 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.24 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.19 sec) LJ10_mincrawl_1.inp -0.28422271E-01 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/SWARM/regtest-glbopt-1 (238 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664280 OK ( 0.93 sec) 2gly_IT-NEB-res.inp 0.38518828458692 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/NEB/regtest-3 (241 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-4 (249 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-trustr (250 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lsroks O2.inp -31.43642997434298 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-lsroks (242 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nlmo (251 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-ri (252 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-gal19 (253 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983240 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-fftw (245 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.34 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nmr-2 (232 of 253) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.56 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.61 sec) vib-mixed.inp 2160.693948 OK ( 3.51 sec) dip-mixed.inp -17.248506334912889 OK ( 0.91 sec) vib-int-mixed.inp 2284.489403 OK ( 14.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ot-1-vib (212 of 253) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-2 (244 of 253) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171402 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/Fist/regtest-gal19 (253 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 1.44 sec) opt-1.inp -.46916008E+03 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-optbas (236 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.42 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/FE/regtest-3 (235 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/TAMC/regtest dimer.inp -31.336010775713909 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/TAMC/regtest (239 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sto H2O_t1.inp -75.65968909943177 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-sto (247 of 253) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS C.inp -5.33863059845552 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS (240 of 253) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596731 OK ( 5.42 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104860734108 OK ( 5.46 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900642 OK ( 3.50 sec) Cubic_RPA_CH3.inp -7.414901056475816 OK ( 7.49 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952498 OK ( 4.55 sec) RPA_kpoints_H2O.inp -17.384612021187703 OK ( 27.38 sec) RPA_kpoints_H2O_batched.inp -17.384612021324706 OK ( 44.55 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520700 OK ( 11.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-rpa-cubic-scaling (164 of 253) done in 112.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.74 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.81 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.78 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 0.63 sec) H2O-dft-ls-PROOT5.inp -17.031737600350329 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154342 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154342 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160790 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154338 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-dm-ls-scf-4 (249 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 8.81 sec) Si-nlmos.inp 118.5296581662 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-nlmo (251 of 253) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720114 OK ( 7.26 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944115 OK ( 7.59 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944108 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 10.05 sec) FHchain-dogleg.inp -99.282984855903990 OK ( 19.43 sec) water-ionic-md-cauchy.inp -33.942337065602871 OK ( 3.57 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 13.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-almo-trustr (250 of 253) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524360445 OK ( 3.70 sec) H2O-hfx-identity.inp -75.70775582873796 OK ( 2.23 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303456571 OK ( 10.94 sec) H2O-hybrid-b3lyp.inp -76.15358900493833 OK ( 0.85 sec) CH-hfx-ri-mo.inp -37.91967383840172 OK ( 0.64 sec) CH-hfx-ri-rho.inp -38.26006228356496 OK ( 3.91 sec) CH3-ADMM.inp -7.36918928538503 OK ( 3.96 sec) CH3-hfx-converged.inp -7.21317273071850 OK ( 13.98 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949208229 OK ( 20.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/tests/QS/regtest-hfx-ri (252 of 253) done in 64.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-10-21_19-39-27 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=98.69, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=37.02929999999998, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=25.792199999999994, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.71849999999999, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.566000000000013, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.57, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3322 Total number of tests 3322 GREPME 0 0 3322 0 3322 X Summary: correct: 3322 / 3322; 15min Status: OK -------------------------------------------------------------------------- Regtest took 924.00 seconds. -------------------------------------------------------------------------- Wed Oct 21 19:54:50 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-10-21 19:54:50+00:00