StartDate: 2020-09-19 22:43:56+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay Trying to pull image cp2k-toolchain-gcc5... success :-) Trying to pull image cp2k-gcc5... success :-) #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Check floating point exceptions in grid_collocate_replay ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/precommit rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/ssmp/TEST-* rm -rf /workspace/cp2k/regtesting/local/ssmp/LAST-* rm -rf /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Sep 19 22:53:04 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 4ce1476d1f83614fefa1252d0f999b9c8796171b Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-09-19 23:26:29 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Check floating point exceptions in grid_collocate_replay --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115564 115564 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = 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 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc17 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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 (0x00007ffe8353b000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f6be24b9000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f6be22b5000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f6be2096000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f6be1c94000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f6be1a8d000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f6bdf7e7000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f6bdf45e000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007f6bdf12d000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6bded8f000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f6bdeb60000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f6bde948000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f6bde557000) /lib64/ld-linux-x86-64.so.2 (0x00007f6be65d4000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f6bde178000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f6bddf38000) -------------------------------------------------------------------------- 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-2020-09-19_22-53-04/test/UNIT/parallel_rng_types_unittest (1 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/test/UNIT/libcp2k_unittest (2 of 253) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/test/UNIT/grid_collocate_unittest (3 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-corr_dipm (4 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-gapw (5 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/UNIT/libcp2k_unittest (2 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/UNIT/grid_collocate_unittest (3 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rs-dhft (6 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sos-mp2-lr (7 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rpa-lr (8 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-lr (9 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-xastdp (10 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-negf (11 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-negf-fft (12 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa-axk (13 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa-rse (14 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-hirshfeld (15 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-embed (16 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pod (17 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-1 (18 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-2 (19 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 1.76 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.45 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.37 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.36 sec) HeH-cdft-3.inp 1.197176182558 OK ( 0.54 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-hirshfeld (15 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-3 (20 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144248 OK ( 7.17 sec) H2O-srLDAlrMP2.inp -14.953293495364393 OK ( 7.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-cdft-diag (21 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774930 OK ( 12.63 sec) Cubic_RPA_RSE_H2.inp -1.174785704119250 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa-rse (14 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-1 (22 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.57 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 18.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-corr_dipm (4 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-2 (23 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660504 OK ( 12.54 sec) H2O-sos-mp2-lr.inp -16.861066997406539 OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/xTB/regtest-3 (24 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261878 OK ( 6.71 sec) H2O-mp2-gpw-lr.inp -16.964068900722360 OK ( 4.99 sec) H2O-ri-mp2-lr.inp -16.861821881784447 OK ( 7.75 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031789 OK ( 15.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-lr (9 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-4 (25 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621260 OK ( 8.77 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017381 OK ( 6.00 sec) H2O-rpa-axk-lr.inp -16.840956522835441 OK ( 17.22 sec) H2O-rpa-cubic-lr.inp -16.867724875642608 OK ( 10.02 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752593 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rpa-lr (8 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-5 (26 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-negf li_chain.inp - OK ( 47.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-negf (11 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-debug (27 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.32 sec) H2O-32-xtb-ls-2.inp -46.150675466617464 OK ( 0.59 sec) H2O-32-xtb-ls-3.inp -92.315985244652211 OK ( 0.58 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 1.05 sec) H2O-32-xtb-ls-5.inp -92.315984900840135 OK ( 0.83 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.77 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.75 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 0.56 sec) H2O-xtb-tc2-1.inp -92.315984177510984 OK ( 0.64 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.65 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.40 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.43 sec) h2o_vib.inp 1465.675518 OK ( 3.51 sec) tmol.inp -41.908538858132403 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-4 (25 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-strong (28 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 55.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-negf-fft (12 of 253) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-5 (29 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.53 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.38 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.25 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.93 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.50 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-debug (27 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Pimd/regtest-1 (30 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411408922 OK ( 31.18 sec) RPA_AXK_H2O_svd.inp -17.230359328505330 OK ( 29.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa-axk (13 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Pimd/regtest-2 (31 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.89 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.09 sec) H2O-field.inp - OK ( 7.52 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.77 sec) HF-field.inp -5.62817044142138 OK ( 1.60 sec) HF-field-gopt.inp -5.66007154421680 OK ( 0.88 sec) HF-field-debug.inp - OK ( 9.75 sec) HF-dfilter-debug.inp - OK ( 6.00 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.33 sec) HF-dfield.inp -5.66099020966660 OK ( 0.94 sec) HF-dfield-debug.inp - OK ( 5.59 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248325796 OK ( 1.12 sec) HF-loc-field-debug.inp - OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-2 (23 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-grad (32 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.95 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 2.13 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 3.75 sec) He2H-cdft-state-2a.inp 1.994632273671 OK ( 3.67 sec) He2H-cdft-state-2b.inp 1.852668458848 OK ( 1.72 sec) He2H-mixed-cdft-1.inp -6.84813719560709 OK ( 1.26 sec) He2H-mixed-cdft-2.inp -7.90368523885382 OK ( 1.53 sec) He2H-mixed-cdft-3.inp -5.78009324692159 OK ( 0.93 sec) He2H-mixed-cdft-4.inp -6.73674733821287 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-5 (29 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-2 (33 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 37.69 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 39.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-3 (20 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-2 (34 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-3 NdF3.inp -16.30904020314351 OK ( 0.20 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.38 sec) h2o_emd.inp -5.76683221354591 OK ( 3.33 sec) si8_wan.inp -14.36403406802527 OK ( 1.98 sec) si_kp.inp -14.75266668155261 OK ( 5.17 sec) tmol.inp -41.90853885813245 OK ( 0.84 sec) ch2o.inp -7.84456570305607 OK ( 0.23 sec) ch2o_print.inp -7.84456570305607 OK ( 0.29 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.42 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.75 sec) ch2o_loc.inp -13.55045387785832 OK ( 1.23 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.91 sec) si_print.inp -14.75266668154345 OK ( 4.76 sec) si_band.inp -14.75266668154345 OK ( 3.98 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.38 sec) graphite-stm.inp -7.91352193418851 OK ( 17.86 sec) si_dos.inp -14.75266668154345 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-3 (24 of 253) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-2 (35 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720717663 OK ( 11.62 sec) bn.inp -50.599959228811827 OK ( 16.51 sec) BNH2-sheet.inp -13.641848377424136 OK ( 20.04 sec) FH-chain.strong.inp -98.638850796748201 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-strong (28 of 253) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-3 (36 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 10.87 sec) h2o_polar.inp 0.164538039002E+02 OK ( 14.37 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.21 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.70 sec) h2o_gga.inp 0.163373158130E+02 OK ( 30.39 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 33.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-1 (18 of 253) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-p-efield (37 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.07 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.34 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.75 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.65 sec) tmol.inp -41.90853885813245 OK ( 0.72 sec) h2.inp -1.03458111733093 OK ( 0.40 sec) h2_kab.inp -0.99816595710836 OK ( 0.41 sec) h2o-md.inp -185.14802701162756 OK ( 12.23 sec) h2o_str.inp -5.76547341028038 OK ( 4.31 sec) h2o-atprop.inp -185.16704903779581 OK ( 14.07 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.25 sec) si_geo.inp -14.55678348978412 OK ( 3.35 sec) si_kp.inp -14.75431646565681 OK ( 44.19 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-1 (22 of 253) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-stress (38 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846774 OK ( 2.32 sec) He2-cdft-diag-1.inp -4.526329437291768 OK ( 2.48 sec) He2-cdft-diag-2.inp -4.526329530761112 OK ( 2.90 sec) He2-mixed-cdft-diag-1.inp 444.493157682011 OK ( 2.15 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.05 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.04 sec) He2-mixed-cdft-diag-5.inp 444.493471275989 OK ( 2.05 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 1.87 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 1.74 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112359794 OK ( 2.69 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417510039 OK ( 2.59 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790136134 OK ( 1.86 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521887 OK ( 15.57 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335494120 OK ( 13.40 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075427965 OK ( 18.09 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178295 OK ( 17.15 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401450 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-diag (21 of 253) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa (39 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 14.60 sec) hellium-pbe-4A.inp -4.96152027219867 OK ( 27.83 sec) hellium-pbe-5A.inp -4.96149931114826 OK ( 20.06 sec) ethylene-pbe-4A.inp -26.56120428945595 OK ( 17.04 sec) furane-pbe-4A.inp -80.83277823390860 OK ( 44.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pod (17 of 253) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kg (40 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918423 OK ( 8.34 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918419 OK ( 9.63 sec) CH3-BP-CAUCHY.inp -7.34857884918422 OK ( 9.98 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959341 OK ( 6.18 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 12.37 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 3.11 sec) O2-triplet-ADMMS.inp -31.32005439233470 OK ( 28.21 sec) MD-1.inp -8.05212222518312 OK ( 22.19 sec) H2-geo-ALL.inp -1.15560300364648 OK ( 14.56 sec) MD-2-ALL.inp -8.05318571872199 OK ( 17.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-gapw (5 of 253) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ec (41 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331257759E+02 OK ( 35.88 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 38.61 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 15.12 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 48.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-debug-2 (19 of 253) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-4 (42 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 36.27 sec) ice.inp -46.31849039724644 OK ( 12.07 sec) ice2.inp -46.30633640910419 OK ( 33.01 sec) Ru_geo.inp -7.01246011344470 OK ( 22.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/xTB/regtest-5 (26 of 253) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-8 (43 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.41 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.58 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.28 sec) H2O-B3LYP-full-restart.inp - OK ( 1.11 sec) CO-PBE0.inp 519.471902 OK ( 6.88 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.45 sec) H2O-32-ot_solver.inp 500.422869 OK ( 24.10 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.71 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.32 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.61 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 4.98 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.87 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 23.50 sec) CH3-PBE-uks.inp 265.243341 OK ( 26.69 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.24 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-xastdp (10 of 253) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-3 (44 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 13.52 sec) ch2o_t2.inp 0.241502E+00 OK ( 19.79 sec) ch2o_t3.inp 0.182932E+00 OK ( 9.13 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-3 (36 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-3 (45 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545758E-01 OK ( 6.09 sec) H2O_stress_numdiag_mme.inp 7.69447587E-02 OK ( 11.21 sec) H2_stress_num.inp -3.92969742E+00 OK ( 18.13 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 11.60 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 14.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-gpw-5 (46 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454711 OK ( 13.72 sec) H2O_grad_gpw.inp -16.990049467070655 OK ( 13.90 sec) H2_H2_no_freeHFX.inp -2.307711033963883 OK ( 7.90 sec) O2_dyn.inp -31.519148246528570 OK ( 8.86 sec) O2_dyn_mme.inp 0.50585576 OK ( 14.85 sec) CH_dyn_screen.inp -5.700371305107034 OK ( 11.82 sec) MOM_MP2_geoopt.inp -13.969021682318575 OK ( 11.77 sec) H2O_MD_mme.inp -17.056807611798522 OK ( 20.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-grad (32 of 253) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx (47 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049030 OK ( 11.79 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110401 OK ( 14.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-3 (45 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-2 (48 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.17 sec) H2O-sl.inp -16.68704759379986 OK ( 2.02 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.33 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.95 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.36 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/Fist/regtest-7-1 (49 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kg H2_MD.inp -3.154884343082377 OK ( 13.34 sec) H2_MD-2.inp -3.154887395058124 OK ( 9.53 sec) H2_MD-3.inp -2.128219655485311 OK ( 6.75 sec) H2-libxc.inp -3.045353063882920 OK ( 0.76 sec) H2-libxc-ot.inp -3.045353063674086 OK ( 2.19 sec) H2-libxc-diag.inp -3.045353063886826 OK ( 1.40 sec) geo-phase-1.inp -2.229629660967272 OK ( 15.18 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087444325 OK ( 0.76 sec) H2_KG-2.inp -3.226998436287979 OK ( 3.22 sec) H2_H2O-xcLC.inp -18.143825548681043 OK ( 1.33 sec) H2_H2O-xcLLP.inp -18.143534965542113 OK ( 1.31 sec) H2_H2O-xcPW86.inp -18.143043341041892 OK ( 1.24 sec) H2_H2O-xcPW91.inp -18.142668217740258 OK ( 1.26 sec) H2_H2O-xcT92.inp -18.143724635395159 OK ( 1.20 sec) H2_H2O_ks.inp -18.130229623675444 OK ( 3.48 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 2.58 sec) H2-none.inp -3.359679849786182 OK ( 1.94 sec) H2_H2O-vdW.inp -18.149003391709421 OK ( 1.30 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.84 sec) H2_H2O-kglri.inp -18.315743003775328 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kg (40 of 253) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mom-2 (50 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385557415 OK ( 15.68 sec) H2O_H2_pbe_mp2.inp -18.317851247003230 OK ( 22.81 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684017368 OK ( 7.76 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805930446 OK ( 55.31 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711877 OK ( 8.19 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558140 OK ( 7.44 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 15.46 sec) H2O_H2_pbe_grid.inp -18.324624975505387 OK ( 16.08 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387242 OK ( 6.56 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378165 OK ( 6.38 sec) H_H_given_embed.inp -0.490806789474780 OK ( 2.31 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765693 OK ( 25.71 sec) H2O_H2_pbe_FAB.inp -18.382658543411022 OK ( 21.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-embed (16 of 253) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw (51 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375809 OK ( 10.68 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243579 OK ( 7.97 sec) RI_RPA_CH3.inp -7.415612316027775 OK ( 11.85 sec) RI_RPA_H2O_SYRK.inp -17.145691221375809 OK ( 9.67 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 3.45 sec) RI_RPA_H2O_minimax.inp -17.145691263471011 OK ( 9.06 sec) RI_RPA_H2O_PBE0.inp -17.122863632433312 OK ( 10.70 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055287 OK ( 12.81 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743504 OK ( 4.52 sec) RI_RPA_H2O_svd.inp -17.145632690184613 OK ( 9.31 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845366 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-rpa (39 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rel (52 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153573 OK ( 1.47 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 3.17 sec) H2_H2O_ecprim.inp -18.407102543305836 OK ( 2.82 sec) 2H2O_ecmao.inp -34.083890171069811 OK ( 10.71 sec) 2H2O_ecmao2.inp -34.502458683390017 OK ( 57.97 sec) H2O_ec.inp -17.262953794247291 OK ( 2.01 sec) HF_ec_dipole.inp -24.891706036835362 OK ( 5.84 sec) HF_ec_field.inp -24.890870603139501 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ec (41 of 253) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-qps (53 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328111 OK ( 1.60 sec) H2O_pao_exp.inp -17.202700832967249 OK ( 8.55 sec) H2O_pao_fock.inp -17.202700809207638 OK ( 18.12 sec) H2O_pao_rotinv.inp -17.202692125281391 OK ( 44.09 sec) H2O_pao_eq_prim.inp -17.202700829853740 OK ( 0.71 sec) H2O_pao_gth.inp -17.202684748186599 OK ( 17.88 sec) H2O_pao_exp_cluster.inp -17.202700830166130 OK ( 0.76 sec) H2O_pao_exp_cluster_sp.inp -17.202702152127344 OK ( 0.70 sec) H2O_pao_exp_sp.inp -17.202700657069872 OK ( 0.73 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.99 sec) H2O_pao_exp_hybrid.inp -17.202700830086052 OK ( 3.54 sec) H2O_pao_fock_hybrid.inp -17.202700806800458 OK ( 5.84 sec) H2O_pao_rotinv_hybrid.inp -17.202694071974580 OK ( 15.17 sec) H2O_pao_gth_hybrid.inp -17.202681595946537 OK ( 2.25 sec) H2O_ref2.inp -17.202822380855668 OK ( 1.55 sec) H2O_pao_rotinv_restart.inp -17.202811345572968 OK ( 1.49 sec) H2O_pao_check_grad.inp - OK ( 7.19 sec) H2O_pao_mixing.inp -17.204697953018272 OK ( 11.80 sec) H2O_pao_minimal.inp -17.140031230470619 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-2 (34 of 253) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-1 (54 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 23.22 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 20.72 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 34.51 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 24.32 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 26.08 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 22.24 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 16.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-2 (35 of 253) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-1 (55 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860777 OK ( 2.55 sec) H2O-field-gopt-lsd.inp -16.84348812829933 OK ( 4.69 sec) H2O-field.inp -15.90320150373300 OK ( 0.64 sec) H2O-field-lsd.inp -15.92914916395199 OK ( 1.25 sec) HF-field.inp -24.70767796237128 OK ( 5.98 sec) HF-field-gopt.inp -24.70292863028956 OK ( 16.35 sec) HF-field-debug.inp - OK ( 28.49 sec) HF-dfilter-debug.inp - OK ( 14.26 sec) HF-dfield-gopt.inp -24.70417205608761 OK ( 10.78 sec) HF-dfield.inp -24.70404339826421 OK ( 5.45 sec) HF-dfield-debug.inp - OK ( 23.14 sec) HF-loc-field.inp -24.70412191165758 OK ( 5.78 sec) HF-loc-field-gopt.inp -24.72100063320903 OK ( 16.35 sec) HF-loc-field-debug.inp - OK ( 13.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-p-efield (37 of 253) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-3 (56 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408546 OK ( 12.70 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606964 OK ( 15.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-1 (54 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-slab (57 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564026 OK ( 4.48 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855237 OK ( 5.52 sec) evGW_H2O_PBE.inp -17.052437673845930 OK ( 5.53 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859585597 OK ( 7.19 sec) evGW_OH_PBE.inp -16.414920515684063 OK ( 9.03 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185075381 OK ( 4.91 sec) G0W0_H2O_PBE_periodic.inp -17.144843116434835 OK ( 8.90 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.62 sec) evGW_OH_PBE_svd.inp -16.452864482262559 OK ( 8.78 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671517896 OK ( 4.44 sec) scGW0_H2O_PBE.inp -17.118441200805233 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw (51 of 253) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-pseudo (58 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.13 sec) hcn_ts_r.inp 0.0841824085 OK ( 4.28 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.37 sec) hcn_ts_fix_e.inp -0.0641024307 OK ( 8.28 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.68 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.16 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.11 sec) hcn_md.inp -16.50121471895422 OK ( 5.81 sec) hcn_meta_coord.inp -16.65113632013794 OK ( 5.76 sec) hcn_meta_chaincoord.inp -16.64019903493699 OK ( 5.88 sec) hcn_meta_chaincoord_kind.inp -16.64019903493681 OK ( 6.05 sec) H2O_meta_pop.inp -17.15519747546981 OK ( 5.41 sec) H2O_meta_langevin.inp -17.16840575480971 OK ( 6.87 sec) Au13ico_mtd.inp -433.32355790138791 OK ( 18.11 sec) Au12_rmsd_AB_mtd.inp -397.79481882169080 OK ( 12.72 sec) Au12_rmsd_A_mtd.inp -397.77606915974621 OK ( 12.67 sec) H2O-tpss_lsd.inp -34.34058398103667 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-3 (44 of 253) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-scc (59 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-3 cc1.inp -45.38964266770512 OK ( 38.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-3 (56 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-scc-2 (60 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.99 sec) H2O-6.inp -17.14603641519600 OK ( 0.48 sec) H2-geo-1.inp -0.58531808516138 OK ( 0.88 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.65 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.21 sec) H2-geo-4.inp -1.09108573600834 OK ( 5.75 sec) H2-geo-5.inp -1.15154865139822 OK ( 14.61 sec) Cu.inp -64.51883502594852 OK ( 1.25 sec) H2O-debug-1.inp -8.12084591824421 OK ( 2.61 sec) H2O-debug-2.inp -16.00183627257293 OK ( 1.20 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.81 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.93 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.60 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.13 sec) H2O-debug-7.inp -34.01122049555106 OK ( 10.70 sec) C2H4-meta.inp -14.34735860769574 OK ( 0.99 sec) test-pdb.inp -115.77996962549196 OK ( 3.16 sec) H2O+SC.inp - OK ( 1.96 sec) spin_restraint.inp -4.63868802468210 OK ( 2.55 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.40 sec) H2O-meta_hydro.inp -77.65379785768599 OK ( 4.51 sec) H2O-7.inp -17.14737299451047 OK ( 1.51 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 1.35 sec) H2O_wavelet_free2.inp -16.58217277110848 OK ( 1.35 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.04 sec) NO2-EFG-1.inp 0.2895206349767552E+00 OK ( 0.92 sec) H2O-8.inp -16.99998002341538 OK ( 1.04 sec) H2O-9.inp -17.16151288983797 OK ( 4.98 sec) H.inp -0.40345508311902 OK ( 0.84 sec) basis_none_1.inp -17.10569678759900 OK ( 12.56 sec) basis_none_2.inp -17.11076726695880 OK ( 9.92 sec) cell-1.inp -21.0495583581 OK ( 0.92 sec) cell-2.inp -21.0496558677 OK ( 0.73 sec) He3_multi_ddapc.inp -7.33496693729850 OK ( 1.44 sec) N.inp -9.66927782045850 OK ( 0.68 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.68 sec) h2o-otdiag.inp -17.09951347030664 OK ( 2.13 sec) h2o-diag.inp -16.10105776251689 OK ( 0.42 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.87 sec) h2o-otdiag-lsd.inp -12.43939517338433 OK ( 2.28 sec) H2O-extpot.inp -17.140002715571303 OK ( 5.61 sec) H-extpot.inp 0.367583149161542 OK ( 2.54 sec) H2O-analytic_vee.inp -17.165089831920845 OK ( 7.59 sec) H2O-read_cube.inp -17.165069594406564 OK ( 3.04 sec) 2H2O_meta_welltemp.inp -34.16302155139742 OK ( 2.54 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.56 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-4 (42 of 253) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-debug (61 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.28 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.31 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.33 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-debug (61 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-3 (62 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650718 OK ( 5.03 sec) si8_kerker.inp -31.15224294859119 OK ( 4.99 sec) si8_pulay.inp -31.16058546019711 OK ( 5.18 sec) si8_broy.inp -31.14863007620936 OK ( 4.99 sec) si8_pulay_md.inp -31.16148751713609 OK ( 17.43 sec) si8_pulay_skip.inp -31.16145405092692 OK ( 9.37 sec) si8_pulay_reduce.inp -31.16058546019722 OK ( 5.17 sec) si8_pulay_restore.inp -31.16058546019704 OK ( 5.19 sec) si8_pulay_inverse.inp -31.16058546019700 OK ( 4.78 sec) si8_pulay_inv_dbcsr.inp -31.16058546019535 OK ( 5.06 sec) si8_pulay_off.inp -33.01431207828080 OK ( 5.22 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 4.73 sec) si8_pulay_mocubes.inp -31.16058546019641 OK ( 4.82 sec) si7c_kerker_test4.inp -32.89092890929140 OK ( 5.47 sec) si7c_kerker_test4_nopmix.inp -32.96309487122829 OK ( 5.65 sec) si7c_pulay_gapw.inp -32.83710556026519 OK ( 7.36 sec) si7c_broy_gapw.inp -32.76991775845813 OK ( 8.34 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208421 OK ( 9.94 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 1.95 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873962 OK ( 10.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-5 (46 of 253) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot (63 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.49 sec) si8_broy_stm.inp -30.92831595126398 OK ( 5.34 sec) si8_broy_wc.inp 1902.3460476605 OK ( 3.36 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 3.97 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.78 sec) si8_broy_dav_t300.inp -30.97124289408073 OK ( 5.28 sec) si8_broy_dav_t300_r.inp -31.06536104796996 OK ( 7.62 sec) si8_broy_dav_t5000_r.inp -31.15851464137668 OK ( 5.09 sec) si8_broy_dav_t300_lsd.inp -30.97300207097204 OK ( 9.61 sec) si8_broy_std_md.inp -31.06548770703492 OK ( 11.90 sec) si8_broy_dav_md.inp -31.07283550686703 OK ( 12.43 sec) si8_broy_davsparse_md.inp -31.06607603274042 OK ( 11.36 sec) si8_broy_ch.inp -30.95911274385514 OK ( 9.83 sec) mao_1.inp -34.30168601758776 OK ( 10.49 sec) mao_2.inp -34.30168601758777 OK ( 10.77 sec) mao_3.inp -34.30168601758777 OK ( 11.09 sec) mao_4.inp -16.76483187199728 OK ( 10.96 sec) mao_5.inp -17.15424637321075 OK ( 3.10 sec) local_energy.inp -34.30165995965538 OK ( 4.00 sec) local_stress.inp -31.06560242697212 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-8 (43 of 253) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-1 (64 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rel h2o-1.inp -75.93975427734767 OK ( 5.40 sec) h2o-2.inp -75.93978939364118 OK ( 5.04 sec) h2o-3.inp -75.94409355531567 OK ( 17.70 sec) h2o-4.inp -75.95928403961375 OK ( 19.16 sec) h2o-5.inp -75.51398967168201 OK ( 18.10 sec) Hg_rel.inp -19596.66535597589245 OK ( 28.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rel (52 of 253) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-1 (65 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.06 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.03 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.88 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.27 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.03 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.35 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.40 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.22 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 ( 0.40 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.86 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.83 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.84 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.88 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.05 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.06 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.23 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.10 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.27 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.38 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.21 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.10 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.01 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.13 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.06 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.09 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.21 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.26 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.25 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.41 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.30 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.28 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.53 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.88 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.49 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.74 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.58 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.78 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.60 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.45 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.28 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.21 sec) UO2-4x4x4-core-shell-debug.inp 0.0000140321 OK ( 2.39 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.16 sec) UO2-4x4x4-autofit.inp -948.240950200099178 OK ( 1.23 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.37 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.15 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-7-1 (49 of 253) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-3 (66 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 2.05 sec) H2O-hfx-2.inp -75.88215405089173 OK ( 2.25 sec) H2O-hfx-3.inp -75.90339016479490 OK ( 2.15 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.61 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.04 sec) H2O_pw.inp -3.7204188635 OK ( 3.86 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.63 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.99 sec) 4H2O-disk.inp -301.75610704462082 OK ( 7.24 sec) 4H2O-mix-disk-ram.inp -301.75610704462110 OK ( 7.07 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462190 OK ( 16.95 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.57 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.88 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.16 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.17 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.76 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 4.98 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.27 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.64 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx (47 of 253) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 43.43 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 43.95 sec) w512_pint_nose.inp 9.5780711530209537 OK ( 2.52 sec) w512_pint_gle.inp -3.5646497002021422 OK ( 3.42 sec) w512_pint_pile.inp 3.1079980573537203 OK ( 5.44 sec) w512_pint_piglet.inp 218.99114652708664 OK ( 34.17 sec) w512_pint_qtb_fp0.inp 3.1097152626527622 OK ( 5.89 sec) w512_pint_qtb_fp1.inp 3.1102704018037413 OK ( 6.08 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052716 OK ( 6.58 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.45 sec) he32_density.inp -2.1415575929544185E-005 OK ( 6.73 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.81 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.47 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 24.34 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 25.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Pimd/regtest-2 (31 of 253) done in 269.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-opt (68 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 18.17 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 18.59 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 24.05 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 29.43 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153637 OK ( 26.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mom-2 (50 of 253) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-block (69 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295858 OK ( 10.14 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158591 OK ( 33.26 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 2.87 sec) H2O-ADMMS.inp -16.85334183947315 OK ( 3.97 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 28.14 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257261 OK ( 38.52 sec) O2-triplett-ADMMS.inp -31.21968910719466 OK ( 7.26 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-qps (53 of 253) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ls-rtp (70 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 54.97 sec) Ar_2.inp -1055.79170847235014 OK ( 3.72 sec) Ar_3.inp -1055.30526447111220 OK ( 3.54 sec) Al_1_4.inp -8.27931596226238 OK ( 33.15 sec) H_sym.inp - OK ( 2.64 sec) cc1.inp -45.64761389790390 OK ( 33.37 sec) cc2.inp -46.03625569798461 OK ( 35.11 sec) C_bs.inp -11.26359819446579 OK ( 5.86 sec) C_band1.inp -45.08915810850809 OK ( 12.54 sec) C_band2.inp -45.08915810850809 OK ( 12.13 sec) C_band3.inp -45.08903830921183 OK ( 16.25 sec) ccn1.inp 12.8456 OK ( 10.92 sec) ccn2.inp 12.8456 OK ( 16.74 sec) ccn3.inp 3.7586 OK ( 6.52 sec) ccn4.inp 3.7586 OK ( 10.82 sec) cc2_lri.inp -55.63725190569062 OK ( 19.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-2 (33 of 253) done in 285.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest-force-mixing (71 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.20 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.28 sec) h2o_pint_qs_nve.inp -17.137404051037059 OK ( 10.59 sec) h2o_pint_qs_nose.inp -17.129537082566639 OK ( 10.89 sec) h2o_pint_qs_nose_restart.inp -17.129536882619899 OK ( 10.32 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.14 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.15 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.19 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.15 sec) he32_only.inp -2.1415575929544185E-005 OK ( 48.78 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 49.28 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 48.23 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 45.78 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 46.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Pimd/regtest-1 (30 of 253) done in 307.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-xc (72 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672730 OK ( 30.52 sec) H2plus2_implicit_md.inp -0.480570779549112 OK ( 20.42 sec) Hplus_dbl_cstr_md.inp -0.240556884153737 OK ( 11.58 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 13.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-1 (65 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-wfn-fitting (73 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395060 OK ( 0.61 sec) NO2_lsd.inp -41.80953286582696 OK ( 2.11 sec) Ar-2.inp -21.04944231395059 OK ( 0.67 sec) Ar-3.inp -21.04610871679242 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 2.89 sec) H2O-tddfpt-saop.inp -17.25120086999120 OK ( 7.22 sec) Ar-4.inp -21.02354170107188 OK ( 1.45 sec) Ar-5.inp -20.99356122928002 OK ( 0.73 sec) pyridine.inp -57.88808976772813 OK ( 1.68 sec) Ar-12.inp -20.98454527375587 OK ( 0.17 sec) Ar-6.inp -63.10192148105368 OK ( 0.42 sec) Ar-7.inp -63.10192148105189 OK ( 0.41 sec) Ar-8.inp -63.10192148105190 OK ( 0.45 sec) Ar-9.inp -63.29915444324212 OK ( 0.92 sec) Ar-10.inp -63.29916456439326 OK ( 0.66 sec) Ar-11.inp -63.29916456439328 OK ( 0.73 sec) Ar-13.inp -21.19887770475345 OK ( 1.84 sec) K2.inp -0.37652979317666 OK ( 1.32 sec) H2.inp -1.06345574964567 OK ( 0.29 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.68 sec) H2O-fixed.inp -17.15247383327703 OK ( 1.53 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.57 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.63 sec) H2-inpp.inp - OK ( 0.37 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.58 sec) core_pp_1.inp -17.06757316686475 OK ( 0.30 sec) core_pp_2.inp -16.52445511182577 OK ( 0.53 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.59 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.32 sec) H2O-none.inp -17.64549062000270 OK ( 0.31 sec) H2O-noheader.inp -17.64549062000270 OK ( 0.23 sec) h4.t1.inp -2.09271001057907 OK ( 0.42 sec) h4.t2.inp -1.16908577343929 OK ( 0.48 sec) h4.t3.inp -2.02728809228922 OK ( 0.55 sec) h4.t4.inp 2.20545334174386 OK ( 0.70 sec) h4.t5.inp -2.09271001057907 OK ( 0.42 sec) h2.t1.inp -1.13667556232085 OK ( 4.37 sec) h2.t2.inp -1.13667556232085 OK ( 4.42 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 19.89 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.77 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.79 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.79 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.79 sec) Ne_debug.inp -34.33457110264325 OK ( 2.84 sec) ghost_md.inp 0.00000000000000 OK ( 2.04 sec) hf.inp -19.51410572389701 OK ( 0.34 sec) He_PBE.inp -1.14398524502663 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-1 (64 of 253) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt (74 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.57 sec) H+.TI.inp 0.01842623370778 OK ( 0.67 sec) He2H-.inp -0.64219584509855 OK ( 0.54 sec) H+-bloechl.inp 0.01842328533404 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719573 OK ( 0.73 sec) He2H-bloechl.inp -0.33998448719816 OK ( 0.40 sec) H2O-bloechl.inp -17.15579833528830 OK ( 2.45 sec) H2O-bloechl-Spl.inp -17.15578542650920 OK ( 2.68 sec) H2O-bloechl-restraint.inp -17.14839328266599 OK ( 3.15 sec) CN.inp 0.751382 OK ( 0.47 sec) rsgrid-dist-1.inp -1.71460241037700 OK ( 2.62 sec) 2H2O_bsse.inp -0.000221 OK ( 1.28 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.89 sec) 3H2O_bsse.inp -1.271011 OK ( 2.84 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.90 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.82 sec) H2O-langevin-1.inp -17.14549194468292 OK ( 1.08 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.75 sec) H2O-ref-1.inp -17.14023455320296 OK ( 1.40 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.79 sec) H2O-ata.inp -17.14619644944914 OK ( 1.00 sec) CN-lowdin.inp 1.000000 OK ( 0.56 sec) H-ROKS.inp -0.47437344093798 OK ( 0.69 sec) N-ROKS.inp -9.72861898224371 OK ( 0.94 sec) O2-ROKS.inp -31.86289250218326 OK ( 3.31 sec) H+solv1.inp -0.10460403923664 OK ( 1.88 sec) H2O-solv.inp -14.76967241543431 OK ( 2.27 sec) H2O-solv2.inp -14.76967241543431 OK ( 2.26 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.51 sec) dynamics.inp -15.53408184298659 OK ( 0.54 sec) CH3OH.inp - OK ( 0.58 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 2.64 sec) rsgrid-dist-3.inp -16.47649111001134 OK ( 2.47 sec) dynamics-2.inp -17.19699427513621 OK ( 1.98 sec) ghost_overlap.inp -17.10554013359488 OK ( 1.70 sec) ghost_overlap_vdw.inp -17.10561530430217 OK ( 1.63 sec) NO2-mulliken.inp 1.000000 OK ( 2.86 sec) NO2-lowdin.inp 1.000000 OK ( 2.67 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053506 OK ( 0.90 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 5.83 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 14.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-3 (62 of 253) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-stda (75 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.63 sec) base2.inp -4.08611630192434 OK ( 3.60 sec) base3.inp -4.08519715577319 OK ( 6.94 sec) str1.inp -4.08612900850098 OK ( 7.20 sec) str2.inp -32.67544573650540 OK ( 45.09 sec) str3.inp -4.08521550626912 OK ( 40.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-scc-2 (60 of 253) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-libxc (76 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.40 sec) C2H4.inp -13.40449179131761 OK ( 2.26 sec) He2_ddapc_constraint.inp -5.12409717641099 OK ( 2.51 sec) He2_ddapc_constraint-2.inp -45.93913713499472 OK ( 2.51 sec) He2_ddapc_constraint-3.inp -6.83736408129475 OK ( 3.26 sec) He2_none.inp -5.14307655580281 OK ( 1.33 sec) He2_none_full_all.inp -5.14633419449065 OK ( 3.09 sec) He2_none_full_single.inp -5.14635296460538 OK ( 2.57 sec) He2_none_full_inverse.inp -5.14635321441861 OK ( 2.98 sec) He2_lumos.inp - OK ( 6.87 sec) H2O-geo-ot-evals.inp -16.79779859561368 OK ( 1.09 sec) H2O-geo-ot-mols.inp -33.56384349082663 OK ( 2.05 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 3.93 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 3.49 sec) H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 5.17 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 5.98 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 5.21 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 4.20 sec) sic_ddapc_rt.inp -13.49756236388670 OK ( 1.28 sec) He2_ddapc_constraint-4.inp -5.11306984458346 OK ( 2.82 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 12.29 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.83 sec) sic_energy.inp -16.68885651353233 OK ( 0.63 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.91 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.26 sec) He_a_xz.inp -2.79892418663775 OK ( 0.33 sec) He_a_yz.inp -2.79892418663775 OK ( 0.26 sec) He_a_xy.inp -2.79892418663775 OK ( 0.20 sec) He_a_x.inp -2.79892988624896 OK ( 0.30 sec) He_a_y.inp -2.79892988624896 OK ( 0.26 sec) He_a_z.inp -2.79892988624896 OK ( 0.28 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 3.20 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot (63 of 253) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-2 (77 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 3.88 sec) wfn_mix_1.inp -16.04727317023035 OK ( 1.90 sec) wfn_mix_2.inp -17.19408422718459 OK ( 8.77 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 5.99 sec) wfn_mix_loc-1.inp -16.86459883778870 OK ( 3.51 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 6.53 sec) wfn_mix_loc_mark-1.inp -16.75084004876630 OK ( 2.25 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.36 sec) H2O-delta-01.inp -16.81088193411485 OK ( 14.78 sec) H2O-delta-02.inp -17.17819891050900 OK ( 6.46 sec) H2O-delta-03.inp -16.81088185881686 OK ( 13.82 sec) H2O-delta-04.inp -17.17819854564586 OK ( 6.81 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.73 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-3 (66 of 253) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-1 (78 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.39 sec) geo_opt_cg_2pnt.inp -35.282422123859803 OK ( 0.51 sec) geo_opt_cg_fit.inp -35.282422125839986 OK ( 0.98 sec) geo_opt_cg_gold.inp -35.282422125930914 OK ( 0.97 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.32 sec) cell_opt_direct_bfgs.inp -35.644084205321619 OK ( 0.85 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340775 OK ( 0.86 sec) cell_opt_direct_cg_gold.inp -35.644084195146895 OK ( 2.69 sec) cell_opt_direct_lbfgs.inp -35.644084204244280 OK ( 0.57 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653692 OK ( 3.69 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151923479 OK ( 1.67 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937879 OK ( 4.27 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203246308 OK ( 3.24 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197295228 OK ( 1.34 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 0.58 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242086 OK ( 0.59 sec) cs_geo_opt_cg_fit.inp -34.165775838192289 OK ( 1.57 sec) cs_geo_opt_cg_gold.inp -34.165775835825691 OK ( 1.28 sec) cs_geo_opt_lbfgs.inp -34.165775670048269 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.91 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049020 OK ( 0.80 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391175 OK ( 3.07 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.34 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 1.55 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395682531772 OK ( 1.04 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859453801 OK ( 2.22 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863454299 OK ( 1.69 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395816596180 OK ( 1.19 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266753 OK ( 0.57 sec) cell_sym_cubic.inp -129.122479140829540 OK ( 2.53 sec) cell_sym_hexagonal.inp -129.052065321743896 OK ( 2.83 sec) cell_sym_monoclinic.inp -129.286370344586743 OK ( 3.16 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702824377 OK ( 3.03 sec) cell_sym_none.inp -129.286370342345236 OK ( 2.85 sec) cell_sym_orthorhombic.inp -129.286369453061582 OK ( 2.88 sec) cell_sym_rhombohedral.inp -129.034371050821846 OK ( 2.58 sec) cell_sym_tetragonal_ab.inp -129.236924450418968 OK ( 2.65 sec) cell_sym_tetragonal_ac.inp -129.221951288103185 OK ( 2.42 sec) cell_sym_tetragonal_bc.inp -129.123186086820311 OK ( 2.23 sec) cell_sym_tetragonal.inp -129.236924452528513 OK ( 2.50 sec) cell_sym_triclinic.inp -129.286370309042951 OK ( 2.92 sec) cell_opt_constraint_none.inp -1210.562919201823206 OK ( 1.64 sec) cell_opt_constraint_xy.inp -1210.460826328558142 OK ( 1.46 sec) cell_opt_constraint_z.inp -1210.524637046913767 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-opt (68 of 253) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-2 (79 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418934 OK ( 14.34 sec) H2-block-02.inp -5.92585104418934 OK ( 14.38 sec) H2-block-03.inp -5.92585104418934 OK ( 14.07 sec) H2-block-04.inp -5.92585104418934 OK ( 14.68 sec) H2-block-05.inp -6.05772455352279 OK ( 3.56 sec) H2-block-06.inp -5.79943194410608 OK ( 30.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-block (69 of 253) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-12 (80 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903251 OK ( 7.08 sec) argon06.inp -85.18920856558631 OK ( 3.39 sec) argon07.inp -85.02497817793900 OK ( 9.59 sec) argon08.inp -85.02306261372580 OK ( 9.56 sec) argon09.inp -85.02787775598861 OK ( 4.46 sec) argon10.inp -85.02786470427046 OK ( 4.48 sec) argon11.inp -84.67837136855256 OK ( 9.64 sec) argon12.inp -84.67843111945355 OK ( 12.79 sec) argon13.inp -84.81673425600880 OK ( 5.92 sec) argon14.inp -84.69943317947221 OK ( 3.53 sec) argon-beef.inp -42.46387625350557 OK ( 12.66 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.44 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.53 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.73 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-3 (67 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lvlshift (81 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.23 sec) ch2o-2.inp -5.75087368892706 OK ( 0.08 sec) ch2o-3.inp -5.75463060809440 OK ( 0.29 sec) H+.inp 0.23499952945092 OK ( 0.57 sec) ch2o-4.inp -5.75087369849492 OK ( 0.33 sec) ch2o-5.inp -5.75463063389092 OK ( 0.99 sec) ch2o.inp -5.75087391751536 OK ( 0.16 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754636 OK ( 0.10 sec) co.inp -5.04980895105759 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 3.08 sec) h2o-2.inp -130.54671457542989 OK ( 2.47 sec) h2o-3.inp -130.53135445145841 OK ( 2.91 sec) h2o-4.inp -130.55701202522678 OK ( 3.04 sec) h2o.inp -130.41378131485675 OK ( 1.28 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.56 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.14 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.15 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.13 sec) h2o-5.inp -130.55701160134765 OK ( 3.48 sec) test-lsd.inp -5.75878702495213 OK ( 0.70 sec) fa_atprop.inp -5.75463073188988 OK ( 0.33 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129305 OK ( 9.13 sec) h2o_md.inp -130.43511524968491 OK ( 6.66 sec) h2o_emd.inp -4.06522754234820 OK ( 2.37 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.81 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.32 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.75 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.03 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.82 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.92 sec) h2o_disp3.inp -130.76542984866680 OK ( 8.47 sec) h2o-6.inp -131.25337252595827 OK ( 9.18 sec) h2o-7.inp -131.26536755467666 OK ( 10.89 sec) h2o-atprop1.inp -130.77763634728404 OK ( 11.93 sec) h2o-atprop2.inp -131.68099550861831 OK ( 12.17 sec) h2o-atprop3.inp -131.33465894123006 OK ( 7.53 sec) c_kp1.inp -13.76936383448729 OK ( 11.83 sec) c_kp2.inp -13.76786043591554 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-scc (59 of 253) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-plus_u (82 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.09 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.95 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.91 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.28 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.38 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.45 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 6.11 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.45 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.26 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.49 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.49 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt (74 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-3 (83 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 13.75 sec) 3H2_PBE.inp -0.79527067237622 OK ( 22.15 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 13.89 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 23.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-xc (72 of 253) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-4 (84 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055957 OK ( 4.21 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 3.31 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.60 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.73 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.73 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.84 sec) H2O-ls-emd-scf-restart.inp -17.08906866055957 OK ( 0.99 sec) H2O-ls-emd-mcweeny.inp -17.08906866055951 OK ( 3.48 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336578 OK ( 1.13 sec) emd-KG.inp -18.11820168769538 OK ( 2.20 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 2.08 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.04 sec) H2O-ls-emd-mixing.inp -17.08894042536658 OK ( 6.39 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 57.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ls-rtp (70 of 253) done in 96.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-1 c_1.inp -45.10384660417728 OK ( 11.81 sec) c_2.inp -45.68042106170540 OK ( 22.07 sec) c_3.inp -45.66762356227683 OK ( 13.62 sec) c_4.inp -45.66762356227683 OK ( 13.72 sec) c_5.inp -46.02680478900014 OK ( 8.33 sec) c_6.inp -45.65758013574270 OK ( 9.00 sec) c_gapw.inp -302.06260708585921 OK ( 16.78 sec) c_gapwxc.inp -45.66746891467084 OK ( 16.61 sec) cn_1.inp -49.27303752713545 OK ( 20.29 sec) c_dos.inp -45.65699752126632 OK ( 63.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kp-1 (55 of 253) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-1 (85 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw-ic-model (86 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw-ic-model (86 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-md (87 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 19.61 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 13.52 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 15.07 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 4.78 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 3.81 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 18.84 sec) O-B97-q6.inp 30.4819187968 OK ( 17.27 sec) O-PBE0-q6.inp 2055.4452909363 OK ( 33.63 sec) O_KG.inp 0.9385716530E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.48 sec) C_nlcc_3.inp 21.5232942740 OK ( 6.63 sec) C_nlcc_4.inp 1463.9149126760 OK ( 42.85 sec) upf1.inp -5.352864657647 OK ( 0.77 sec) upf2.inp -5.363886120382 OK ( 0.54 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.17 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 ( 0.46 sec) C_grb.inp -5.360945665362 OK ( 0.55 sec) Li_NLCC.inp 0.5527955347 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-pseudo (58 of 253) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-1 (88 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.51 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 14.13 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.04 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.22 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.24 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.95 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.05 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.39 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.88 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.22 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.84 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.57 sec) water_xTB.inp 0.185374E+00 OK ( 9.15 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-tddfpt-stda (75 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-mp2 (89 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 38.06 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 39.88 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 40.70 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 42.70 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 38.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-slab (57 of 253) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-2 (90 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 95.67 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest-force-mixing (71 of 253) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nonortho (91 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886986 OK ( 25.05 sec) H2O_mixed_periodic_planar.inp -17.23057683721644 OK ( 28.61 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 15.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-2 (77 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-4 (92 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330955 OK ( 0.33 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 5.33 sec) H2O-qmmm-gauss-2.inp -16.86188849951812 OK ( 0.72 sec) H2O-qmmm-gauss-3.inp -16.83342020737293 OK ( 1.28 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.73 sec) H2O-qmmm-gauss-5.inp -16.86188849952045 OK ( 0.81 sec) H2O-qmmm-gauss-6.inp -16.78375982393478 OK ( 0.78 sec) H2O-qmmm-gauss-7.inp -16.89896479548647 OK ( 0.74 sec) H2O-qmmm-gauss-8.inp -16.87501328403063 OK ( 1.00 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.60 sec) H2O-qmmm-gauss-10.inp -16.76034008277643 OK ( 0.50 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.02 sec) H2O-qmmm-gauss-12.inp -16.85836829399351 OK ( 0.75 sec) H2O-qmmm-gauss-13.inp -16.67363982386279 OK ( 1.44 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.49 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.62 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.81 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.52 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.62 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.58 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.61 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136609 OK ( 15.53 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358947 OK ( 22.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-1 (78 of 253) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest (93 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.16 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.11 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 1.01 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.20 sec) acn-3.inp - OK ( 0.96 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.17 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.16 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.72 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.39 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.67 sec) test_pair.inp -0.138093943980071 OK ( 0.09 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.92 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.28 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.12 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.08 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.20 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.22 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.42 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.20 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.24 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.70 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.69 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.58 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.73 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.56 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.33 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.57 sec) mfi_geo2.inp 0.0119785072 OK ( 1.09 sec) mfi_geo3.inp 0.0000039863 OK ( 1.50 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.84 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.76 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.90 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.78 sec) argon_opt_cell.inp -0.1961398227 OK ( 8.35 sec) argon_opt_cell_ks.inp -0.1951755605 OK ( 6.80 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.11 sec) Si_tersoff.inp -4.9278652447 OK ( 2.44 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.52 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.52 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 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-2020-09-19_22-53-04/tests/Fist/regtest-12 (80 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-7-2 (94 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223790 OK ( 9.74 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 11.00 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 10.04 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.68 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 9.36 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.06 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 9.07 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lvlshift (81 of 253) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-uks-1 (95 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.19 sec) H2O-rks-otcg.inp 0.00810424620944 OK ( 2.87 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 2.29 sec) H2O-uks-otcg.inp 0.00708256744998 OK ( 4.58 sec) H2O-rks-diag-mulliken.inp 0.04016461164810 OK ( 2.21 sec) H2O-rks-otcg-mulliken.inp 0.04016161482838 OK ( 2.92 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.51 sec) H2O-uks-otcg-mulliken.inp 0.04340807277082 OK ( 3.45 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.91 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.30 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.66 sec) H2O-uks-otcg-lowdin.inp 0.03279099850974 OK ( 1.59 sec) H2O-rks-u_ramping.inp 0.04016157908488 OK ( 6.70 sec) H2O-uks-u_ramping.inp 0.04016672561865 OK ( 11.76 sec) H2O-rks-u_ramping_reset.inp 0.04016030371449 OK ( 9.48 sec) H2O-uks-u_ramping_reset.inp 0.04016518518657 OK ( 14.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-hfx-periodic (96 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071328 OK ( 13.07 sec) CH3-PBE0.inp -7.36936246287977 OK ( 9.28 sec) CH3-PBE0_TC.inp -7.35880126707153 OK ( 25.22 sec) CH4-HSE06.inp -8.07752172778791 OK ( 9.32 sec) CH4-HSE06_2.inp -8.07752172778790 OK ( 9.17 sec) CH4-HSE06_TC_2.inp -8.07752172778789 OK ( 15.17 sec) CH4-rsLDA.inp -8.07876568953463 OK ( 10.53 sec) CH4-PBE0.inp -8.07859057522758 OK ( 6.37 sec) CH4-PBE0_TC.inp -8.06493647354307 OK ( 14.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-wfn-fitting (73 of 253) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-4 (97 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.16 sec) Ag.inp -5315.691187428845 OK ( 0.56 sec) Al.inp -242.815232497779 OK ( 0.29 sec) Am.inp -30427.792798441707 OK ( 0.56 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847645 OK ( 0.36 sec) At.inp -21838.167125322645 OK ( 0.05 sec) Au.inp -19017.203789898136 OK ( 0.21 sec) Ba.inp -8135.267022793002 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.07 sec) Bi.inp -21538.492056252424 OK ( 0.60 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137122 OK ( 0.33 sec) Br.inp -2573.230344502088 OK ( 0.08 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522530 OK ( 0.06 sec) Ce.inp -7580.953295739570 OK ( 0.22 sec) Cf.inp -32945.088998310312 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.29 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854866 OK ( 0.15 sec) Co.inp -1380.064008932948 OK ( 0.31 sec) Cr.inp -1048.280115347584 OK ( 0.25 sec) Cs.inp -7783.852858866935 OK ( 0.45 sec) Cu.inp -1660.947580362261 OK ( 0.46 sec) Dy.inp -12424.359254432262 OK ( 0.39 sec) Er.inp -13365.376348109570 OK ( 0.31 sec) Es.inp -28975.418149043075 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.33 sec) Fe.inp -1269.185907354047 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344765 OK ( 0.27 sec) Fr.inp -24256.533496930158 OK ( 0.28 sec) Ga.inp -141.305136524844 OK ( 0.10 sec) Gd.inp -10382.687670791558 OK ( 0.23 sec) Ge.inp -2076.605271023548 OK ( 0.63 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.18 sec) Hg.inp -18489.969415112202 OK ( 0.54 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.35 sec) I.inp -6277.337937891362 OK ( 0.05 sec) In.inp -5742.002592064528 OK ( 0.52 sec) Ir.inp -16809.392853649304 OK ( 0.46 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.11 sec) La.inp -8907.178393447795 OK ( 0.16 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558739 OK ( 0.21 sec) Lu.inp -13847.754838320021 OK ( 0.12 sec) Md.inp -32034.920390459196 OK ( 0.15 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.21 sec) Mo.inp -7.280764062212 OK ( 0.11 sec) Na.inp -162.164361900050 OK ( 0.69 sec) Nb.inp -3788.706944734588 OK ( 0.19 sec) Nd.inp -9285.360557295477 OK ( 0.71 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129008 OK ( 0.54 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846955 OK ( 0.14 sec) Np.inp -26324.227023421867 OK ( 0.14 sec) O.inp -74.916452218172 OK ( 0.12 sec) Os.inp -16293.593739778878 OK ( 0.20 sec) Pa.inp -25009.637645804305 OK ( 0.22 sec) Pb.inp -19523.620036653592 OK ( 0.41 sec) Pd.inp -4937.941493761919 OK ( 0.51 sec) P.inp -341.025422074614 OK ( 0.81 sec) Pm.inp -9651.249736044896 OK ( 0.38 sec) Po.inp -20670.502303047491 OK ( 0.23 sec) Pr.inp -8895.969300207922 OK ( 0.28 sec) Pt.inp -16995.855824396462 OK ( 0.21 sec) Pu.inp -27028.459891878814 OK ( 0.51 sec) Ra.inp -14723.104398983776 OK ( 0.12 sec) Rb.inp -2936.319637163679 OK ( 0.35 sec) Re.inp -15779.783125021433 OK ( 0.10 sec) Rh.inp -4682.991529519683 OK ( 0.06 sec) Rn.inp -21819.776384259421 OK ( 0.54 sec) Ru.inp -4438.882360361489 OK ( 0.25 sec) Sb.inp -6310.230407621437 OK ( 0.21 sec) Sc.inp -758.665287388327 OK ( 0.17 sec) Se.inp -2401.120959563851 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.23 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654821 OK ( 0.44 sec) Sn.inp -6019.814831869659 OK ( 0.25 sec) Sr.inp -3129.388218546495 OK ( 0.21 sec) Ta.inp -14795.474901677391 OK ( 0.23 sec) Tb.inp -11229.649115708391 OK ( 0.18 sec) Tc.inp -4206.714144398890 OK ( 0.12 sec) Te.inp -6614.277191170439 OK ( 0.38 sec) Th.inp -24362.665311389970 OK ( 0.41 sec) Ti.inp -849.069869775766 OK ( 0.30 sec) Tl.inp -18964.980392422673 OK ( 0.15 sec) Tm.inp -12943.673231341267 OK ( 0.45 sec) U.inp -25598.130377186102 OK ( 0.69 sec) V.inp -941.660675122610 OK ( 0.12 sec) W.inp -15283.018032218402 OK ( 0.27 sec) Xe.inp -5307.534782330841 OK ( 0.16 sec) Yb.inp -13395.794054369193 OK ( 0.13 sec) Y.inp -3333.557345854182 OK ( 0.10 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-1 (85 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw (98 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 5.55 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825749 OK ( 3.98 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541992 OK ( 4.47 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825748 OK ( 4.55 sec) MD-1.inp -8.09070010111082 OK ( 18.10 sec) MD-2_OT.inp -8.08815690728741 OK ( 18.53 sec) MD-2_no_OT.inp -8.08817594713595 OK ( 17.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-4 (84 of 253) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-6 (99 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 18.73 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 15.15 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 2.57 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 10.16 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132756 OK ( 32.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-3 (83 of 253) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-1 (100 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207363666 OK ( 13.13 sec) almo-md-full-x-then-scf.inp -136.986095054994792 OK ( 20.08 sec) almo-md-no-aspc.inp -136.473484272130065 OK ( 7.17 sec) xalmo-scf-md.inp -136.705599283541915 OK ( 12.91 sec) almo-md.inp -136.622582484214007 OK ( 7.37 sec) almo-md-wannier.inp -136.473478973447016 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-md (87 of 253) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-2-2 (101 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916423 OK ( 1.05 sec) H2_pao_exp.inp -1.160920889695197 OK ( 11.73 sec) H2_pao_fock.inp -1.160920879047251 OK ( 10.15 sec) H2_pao_rotinv.inp -1.160920882475976 OK ( 3.11 sec) H2_pao_gth.inp -1.160920853939716 OK ( 6.33 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.65 sec) H2_pao_exp_checkgrad.inp - OK ( 1.60 sec) H2_pao_fock_checkgrad.inp - OK ( 2.84 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.94 sec) H2_pao_gth_checkgrad.inp - OK ( 5.04 sec) H2_pao_fock_checkforces.inp - OK ( 3.68 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.81 sec) H2O_hybrid_ML.inp -17.187378917547807 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-1 (88 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-1 (102 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324503 OK ( 12.60 sec) RI_MP2_H2O_MME.inp -17.054236987682284 OK ( 3.90 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837345 OK ( 8.31 sec) RI_MP2_CH3.inp -7.284101370683607 OK ( 6.20 sec) opt_basis_O_ext_init.inp -0.09704622626314 OK ( 8.42 sec) opt_basis_O_auto_gen.inp -0.09700205299804 OK ( 10.44 sec) opt_basis_O_num_func.inp -0.09706572646389 OK ( 8.81 sec) RI_MP2_CH3_auto.inp -7.283986189880864 OK ( 6.61 sec) RI_MP2_H2O_svd.inp -17.049450983956820 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-mp2 (89 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-1 (103 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.14 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.34 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.40 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699195 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.59 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.49 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997906 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735282 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.56 sec) UO2-switch2binary_restart-1.inp -77.426302152735005 OK ( 0.48 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.50 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763522 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 0.99 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.24 sec) UO2-2x2x2-genpot_units.inp -77.461096432231315 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 0.40 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219625 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.36 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.52 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 0.71 sec) UO2-2x2x2-cascade-1.inp -77.223324647988534 OK ( 3.40 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232652 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.36 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070736 OK ( 0.46 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067312 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070949 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845213 OK ( 0.80 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827849817 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855331 OK ( 0.32 sec) UO2-4x4x4-fixd.inp -619.588154772234816 OK ( 0.90 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.39 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.36 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.71 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-pao-4 (104 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581139 OK ( 4.55 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.81 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.07 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 7.24 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581135 OK ( 4.16 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997485 OK ( 4.66 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 6.75 sec) H2O-tpssx_libxc.inp -33.88300963208538 OK ( 2.92 sec) diamond_br89_libxc_uks.inp -11.06581614908336 OK ( 73.48 sec) diamond_br89_libxc.inp -11.06581614908335 OK ( 36.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-libxc (76 of 253) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kind (105 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-4 CO.inp -111.98853660284695 OK ( 0.79 sec) CO_xastpxfh.inp -92.34078808086228 OK ( 2.59 sec) CO_xastpxfh_locall.inp -92.76703520816082 OK ( 3.04 sec) CO_xastpxfh_150Ry.inp -92.84739365620352 OK ( 4.13 sec) CO_xastpxfh_pdos.inp -92.34078808086228 OK ( 2.81 sec) H2O_gpw.inp -17.10774257570836 OK ( 3.10 sec) Ne-BP.inp -128.04346037104082 OK ( 2.20 sec) H2O_gpw_full_gapw.inp -17.10774257570838 OK ( 3.26 sec) H2O_Onopaw.inp -17.10774257570842 OK ( 3.23 sec) H2O_allnopaw.inp -16.14000416634982 OK ( 24.05 sec) H2O_Hnopaw_pp.inp -14.67461500143253 OK ( 0.56 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.47 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.68 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.54 sec) H2O_Onopaw_gop.inp -17.10699808931154 OK ( 2.83 sec) Fe.inp -1169.32261586006007 OK ( 0.82 sec) H2O_constant_extpot_GAPW.inp -17.15693243216063 OK ( 4.32 sec) H2O_uniform_efield_GAPW.inp -17.15696477358626 OK ( 7.21 sec) O2_xas_beta_spin.inp -20.79715367779683 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-4 (92 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-polar (106 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414042 OK ( 0.73 sec) H2O-gapw-all.inp -75.88129901177531 OK ( 0.84 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.36 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.35 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562355 OK ( 1.82 sec) H2S-gapw.inp -11.26886317831873 OK ( 0.73 sec) HF_gapw_all_LB.inp -98.78814781395069 OK ( 0.75 sec) OF_gapw_all_lsd_LB.inp -174.10093735008772 OK ( 1.97 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.43 sec) He2-all.inp -5.00398521082517 OK ( 0.73 sec) He2-all-md.inp -5.02915069972212 OK ( 4.06 sec) H2O-gapw-gth-pvh.inp -17.16034506414040 OK ( 0.81 sec) H2O-gapw-all_noortho.inp -75.88145710711733 OK ( 2.87 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.94 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.92 sec) Be_GAPW.inp -14.78558413889496 OK ( 0.47 sec) Na_atom.inp -154.80563563672095 OK ( 3.52 sec) h2o_dist.inp -17.10541211309455 OK ( 1.82 sec) H2S-gapw-gop.inp -11.25667348799599 OK ( 2.11 sec) H2S-gapw-ot.inp -11.03318649928478 OK ( 0.84 sec) H2S-gapw-gop-ot.inp -11.25777225805383 OK ( 2.06 sec) xrd.inp - OK ( 1.13 sec) HF_gapw_TPSS.inp -100.48458714804109 OK ( 24.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw (98 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-5 (107 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 34.36 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 33.78 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272432 OK ( 32.00 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781642 OK ( 32.58 sec) si8_lsd_broy_stm.inp -30.92831595126395 OK ( 7.88 sec) si8_lsd_broy_wc_ene.inp 1440.4655685687 OK ( 5.94 sec) si8_lsd_broy_wc.inp 2032.3788457189 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-2 (79 of 253) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-1 (108 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.42 sec) mol.inp -0.713831957463E+02 OK ( 21.65 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.18 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.02 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.08 sec) water_3_fdbg_inv.inp -352.12828908277038 OK ( 1.24 sec) water_3_full.inp -12.8190719912 OK ( 0.79 sec) water_3_full_num.inp -12.8190719693 OK ( 0.68 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.56 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.30 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.42 sec) zwitt.inp -0.336338875788E+02 OK ( 3.20 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.38 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.17 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.80 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest (93 of 253) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-2 (109 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247992 OK ( 2.58 sec) ZrF2-PM6.inp -986.05934590956588 OK ( 0.54 sec) Hg_cat.inp -17.60873200000000 OK ( 0.09 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087844 OK ( 0.18 sec) FeC.inp -545.05816363206509 OK ( 0.12 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.18 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.12 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.14 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.02 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.49 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.45 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.15 sec) c2h5cl.inp -567.95662868872841 OK ( 10.69 sec) sio2.inp -655.26147156432046 OK ( 3.39 sec) stp1.inp -1789.84713338782262 OK ( 0.16 sec) stp2.inp -1866.80999960501026 OK ( 0.24 sec) stp3.inp -1830.57737362865646 OK ( 0.17 sec) stp4.inp -1855.59205973407438 OK ( 0.42 sec) stp6.inp -1789.84713338782581 OK ( 0.25 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 1.88 sec) zn_1w_debug.inp -329.29454943702848 OK ( 9.11 sec) H2O-32.inp -10178.11028409496066 OK ( 5.60 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.20 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-2-2 (101 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-1 (110 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.88 sec) CH4-PBE0_TC.inp -7.94392207395015 OK ( 5.84 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 6.70 sec) CH3-PBE0_TC_LRC.inp -7.35848767039028 OK ( 11.95 sec) CH4-PBE0_TC_LRC.inp -7.96099821193465 OK ( 8.65 sec) farming-1.inp - OK ( 12.20 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853528 OK ( 1.70 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 10.89 sec) wB97X-V.inp -1.11098988553847 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-4 (97 of 253) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-4 (111 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 2.75 sec) H2O-trunc-auto.inp -75.99943504501105 OK ( 3.06 sec) H2O-coul-0.inp -76.02314790926955 OK ( 2.04 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 4.81 sec) CH3-trunc-auto.inp -39.13005531260318 OK ( 3.27 sec) CH3-trunc-1.inp -39.36116309710874 OK ( 4.43 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 7.59 sec) CH3-coul-0.inp -39.39910229689136 OK ( 3.93 sec) h2o-respa.inp -76.02310918722974 OK ( 18.30 sec) h2o-respa_restart.inp -76.02267217094426 OK ( 12.41 sec) H2O-id-auto.inp -88.00800458675087 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-periodic (96 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-4 (112 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.79 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.75 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.80 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.48 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.98 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.42 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.06 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.54 sec) no-gapw-4.inp 0.380131E+03 OK ( 4.19 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.57 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.56 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.85 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.54 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.16 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.10 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.89 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.58 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.58 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.55 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.49 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.23 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-6 (99 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-3 (113 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-1 H2O.inp -17.13993294347306 OK ( 1.34 sec) H2O-print.inp -17.13993294347305 OK ( 3.42 sec) H2O-OT-1.inp -17.13993288711858 OK ( 1.49 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.33 sec) H2O-OT-3.inp -17.14010565296124 OK ( 5.16 sec) H2O-OT-4.inp -17.13983663796186 OK ( 0.79 sec) H2O-OT-5.inp -17.14028120016572 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.50 sec) H2-1.inp -0.81434928939885 OK ( 2.14 sec) H2-2.inp -0.80551808334119 OK ( 1.61 sec) H2-3.inp -0.81893458480537 OK ( 1.88 sec) Ar-14.inp -20.95260103651540 OK ( 0.27 sec) Ar-15.inp -20.94915328744438 OK ( 0.42 sec) Ar-16.inp -20.95260103651539 OK ( 0.26 sec) Ar-17.inp -20.94915310647806 OK ( 0.30 sec) Ar-18.inp -20.95260103651539 OK ( 0.28 sec) Ar-19.inp -20.94915329488923 OK ( 0.36 sec) Ar-20.inp -20.95260103651539 OK ( 0.29 sec) Ar-21.inp -20.94915329581156 OK ( 0.34 sec) H2O-7.inp -16.61131960956055 OK ( 0.45 sec) H2O-8.inp -16.81098263922691 OK ( 1.64 sec) H2O-9.inp -16.81101028393629 OK ( 1.08 sec) H2O-10.inp -16.81101154661030 OK ( 0.96 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 2.47 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.77 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 2.54 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.40 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.30 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.45 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.34 sec) H2O-broyden-1.inp -17.16150836032287 OK ( 2.50 sec) H2O-broyden-2.inp -17.16049547998454 OK ( 2.52 sec) H2O-inverse_up.inp -17.14017488222630 OK ( 2.01 sec) H2O-magnetic.inp 0.00000000 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-1 (100 of 253) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-2 (114 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nonortho graphite.inp -0.195249325149E+02 OK ( 1.98 sec) graphite2.inp -0.197272966934E+02 OK ( 2.08 sec) graphite3.inp -0.195249325176E+02 OK ( 1.85 sec) graphite-stm.inp - OK ( 21.99 sec) graphite-lumo.inp -15.517030 OK ( 4.86 sec) graph_b111.inp 2.15956188E+01 OK ( 30.06 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 37.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nonortho (91 of 253) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-3 (115 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 6.07 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 6.04 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.24 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.86 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 6.44 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.63 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.36 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 6.41 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.00 sec) O2-UKS-NMR-10.inp 0.681072E+03 OK ( 6.14 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.51 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-uks-1 (95 of 253) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hole-funct (116 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703270 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sccs-2 (114 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/MC/regtest (117 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 6.46 sec) H2_dist_0.9_pao.inp -1.153696829899691 OK ( 6.55 sec) H2_dist_1.2_pao.inp -1.105593015895808 OK ( 5.65 sec) H2_dist_0.9_GP.inp -1.153605590904726 OK ( 0.81 sec) H2_dist_0.9_NN.inp -1.153602373735231 OK ( 2.86 sec) H2_dist_0.9_LAZY.inp -1.153510619361276 OK ( 0.71 sec) H2_GP_pot_checkforces.inp - OK ( 4.68 sec) H2_GP_overlap_checkforces.inp - OK ( 4.24 sec) H2_GP_r12_checkforces.inp - OK ( 4.76 sec) H2_LAZY_checkforces.inp - OK ( 4.42 sec) H2_NN_r12_checkforces.inp - OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-4 (104 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-2 (118 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276402 OK ( 7.04 sec) CH3_GPW.inp -7.299545357478259 OK ( 14.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-bs (119 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kind ch2o_1.inp -22.56644338703071 OK ( 0.88 sec) ch2o_2.inp -22.56644338703068 OK ( 0.69 sec) ch2o_3.inp -59.93603129436838 OK ( 0.70 sec) ch2o_4.inp -59.93603129436839 OK ( 0.67 sec) ch2o_5.inp -22.56644338703068 OK ( 0.87 sec) ch2o_6.inp -59.93603129436826 OK ( 0.81 sec) ch2o_7.inp -22.56644338703068 OK ( 0.72 sec) ch2o_8.inp -22.56644338703071 OK ( 0.64 sec) ch2o_9.inp -22.56644338703071 OK ( 0.65 sec) H2_upf.inp -1.13501864848651 OK ( 7.86 sec) H2O_upf.inp -17.11482286207120 OK ( 13.46 sec) CH2O_upf.inp -22.74200363024673 OK ( 17.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-kind (105 of 253) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-filtermat (120 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562438 OK ( 4.50 sec) almo-no-deloc.inp -137.557304847840442 OK ( 4.30 sec) s-almo-no-deloc.inp -376.101195108668549 OK ( 11.78 sec) s-almo-no-deloc-odd-ne.inp -115.255611340440780 OK ( 11.14 sec) FH-chain.inp -98.108319996508754 OK ( 4.41 sec) ion-pair.inp -115.006279639491268 OK ( 39.79 sec) LiF.inp -127.539319485668273 OK ( 18.00 sec) zero-electron-frag.inp -98.728605260076364 OK ( 7.50 sec) matrix-iterate.inp -127.379124535159349 OK ( 22.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-2 (90 of 253) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-4 (121 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725437895 OK ( 6.38 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 7.25 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 16.80 sec) Ar_mixed_cylindrical.inp -21.07447169544829 OK ( 16.82 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 1.84 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467270 OK ( 2.01 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-1 (103 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-7 (122 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.58 sec) h2o_LRraman_loc.inp 0.00915 OK ( 9.48 sec) h2o_LRraman_noort.inp 0.02330 OK ( 6.80 sec) H2O_md_polar.inp 0.63549 OK ( 23.73 sec) xTB_LRraman.inp 0.80485 OK ( 0.25 sec) xTB_LRraman_loc.inp 0.80485 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-polar (106 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-pol (123 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-1 CO.inp -110.24233125201638 OK ( 0.30 sec) CO_xastphh.inp -100.25171072116868 OK ( 0.72 sec) CO_xastphh_r.inp -90.51322995242398 OK ( 1.43 sec) CO_xastpfh.inp -79.09997117400269 OK ( 1.85 sec) CH3SH_xastpfh_overlap.inp -430.51912534155167 OK ( 19.44 sec) CH3SH_xastpfh_list.inp -430.51907934798277 OK ( 5.22 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 8.60 sec) c8_pmix_gapw_all_xashh.inp -297.77088288763912 OK ( 6.84 sec) c8_broy_gapw_all.inp -303.76231051465885 OK ( 1.85 sec) c8_broy_gapw_all_xashh.inp -296.95066303778930 OK ( 17.07 sec) CO_xastpfh_gsot.inp -79.09997113686588 OK ( 2.71 sec) CO_xastpflex.inp -104.77564814878923 OK ( 7.34 sec) CO_xastpflex_c0.3l0.7.inp -96.35056982871330 OK ( 1.13 sec) CO_xastpflex_c0.3.inp -96.24333752598669 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/Fist/regtest-6 (124 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845347 OK ( 3.67 sec) almo-guess.inp -137.653042892985866 OK ( 8.23 sec) almo-scf.inp -137.652214083394597 OK ( 9.06 sec) almo-d.inp -85.963944793074745 OK ( 14.09 sec) almo-fullx.inp -137.653899517154940 OK ( 4.10 sec) almo-fullx-then-scf.inp -137.653043387275545 OK ( 6.23 sec) almo-then-wannier.inp -137.653091045560529 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-1 (110 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-2 (125 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 4.53 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832595 OK ( 5.58 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 1.08 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 1.04 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.35 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729368 OK ( 2.16 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.01 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835224 OK ( 6.29 sec) CH_GV09_1.0.inp -4.43307760724430 OK ( 10.29 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 11.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hole-funct (116 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-2-1 (126 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 6.88 sec) Al2O3.inp -202.455703790513553 OK ( 6.12 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.59 sec) Co_complex.inp -134.129933980492751 OK ( 1.66 sec) N3_rp_md.inp -270.165560049588862 OK ( 12.24 sec) N3_dp_md.inp -270.165693708853041 OK ( 10.52 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 11.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-4 (112 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.15 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.04 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.29 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.09 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.96 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.46 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.27 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.13 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.38 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.17 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.11 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.27 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.04 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.25 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 12.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-1 (108 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sparsity (128 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.40 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.35 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287775594 OK ( 2.41 sec) H2_curvy-2.inp -27.808687287775594 OK ( 6.59 sec) H2_curvy-3.inp -27.808687287775594 OK ( 2.43 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.18 sec) H2O-ewindow-01.inp -17.178459065025759 OK ( 7.56 sec) H2O-dft-ecube.inp -51.496123149381340 OK ( 4.77 sec) H2O-dipole.inp 0.48621123 OK ( 3.72 sec) H2O-restart-write.inp -51.496123149381319 OK ( 3.16 sec) H2O-restart-read.inp -51.496123418414001 OK ( 1.52 sec) H2O-restart-read-curvy.inp -51.496124073690716 OK ( 2.11 sec) H2O-curvy-prop.inp -17.163926787927675 OK ( 3.41 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.34 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.34 sec) ch4_DIIS-TRS4.inp -7.995026750654207 OK ( 0.77 sec) cho_DIIS-TRS4.inp -22.137028020221312 OK ( 1.24 sec) C_TRS4.inp -5.308504557950007 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-3 (115 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-2 (129 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.99 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.44 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.05 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.46 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.02 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.24 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.13 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.52 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 3.75 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.50 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.37 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.32 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.15 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.04 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.33 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.19 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.12 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.33 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.15 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.05 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.80 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.93 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.49 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.27 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.05 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.37 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.86 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-4 (111 of 253) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-2 (130 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 0.40 sec) N3-2.inp -29.65932125325885 OK ( 1.66 sec) N3-3.inp -29.49104040643586 OK ( 2.22 sec) N3-4.inp -29.21393266860253 OK ( 2.24 sec) N3-5.inp -29.50636857436409 OK ( 3.92 sec) N3-6.inp -29.47155900750588 OK ( 2.12 sec) N3-7.inp -29.34245996480155 OK ( 2.86 sec) N3-8.inp -27.49588880552132 OK ( 1.76 sec) N3-9.inp -29.51855306210863 OK ( 1.62 sec) N3-10.inp -29.76885496566675 OK ( 0.99 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.58 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.82 sec) H-1.inp -0.48747822927140 OK ( 0.38 sec) H-2.inp -0.48747588716604 OK ( 0.33 sec) H2O-1.inp -15.42239209735921 OK ( 0.27 sec) H2O.inp -17.16150637179503 OK ( 1.46 sec) H2O-dist-1.inp -34.28553811389433 OK ( 0.59 sec) H2O-dist-2.inp -34.28553811389432 OK ( 0.68 sec) H2O-dist-3.inp -34.28553811389433 OK ( 0.68 sec) H2O-dist-4.inp -34.28553811389432 OK ( 0.82 sec) H2O-dist-8.inp -33.47012389901160 OK ( 0.33 sec) H2_trip.inp -0.71619563505474 OK ( 0.71 sec) C-sic-1.inp -5.25260234791278 OK ( 1.55 sec) C-sic-2.inp -5.28420620593517 OK ( 1.05 sec) C_ot.inp -5.33746454516257 OK ( 0.45 sec) C_fermi.inp -5.34109284627949 OK ( 0.39 sec) Al_fermi.inp -8.17296838739047 OK ( 2.90 sec) H2O-plan-2.inp - OK ( 2.03 sec) H2O-plan-3.inp - OK ( 18.22 sec) H2O-broy.inp -15.92280592863544 OK ( 0.56 sec) H2O-dist-17.inp -33.47012389901160 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-2 (109 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest (131 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508242 OK ( 5.72 sec) H2O_DSD-BLYP.inp -76.311305833142683 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-2 (130 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-1 (132 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.86 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.81 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.67 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.20 sec) water_reord.inp 0.183700943310E-02 OK ( 1.20 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.40 sec) liquid.inp -0.857747949868E+02 OK ( 1.81 sec) wat125.inp -0.201482786158E+01 OK ( 0.59 sec) wat125_Tanneal.inp 125.767 OK ( 0.58 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.62 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.77 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.39 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.38 sec) acn-2.inp - OK ( 1.00 sec) H2OFe-5_75-2.inp - OK ( 0.62 sec) I3.inp 0.130398739829E+02 OK ( 0.18 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-5 (107 of 253) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-dm (133 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.81 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.73 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.79 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.62 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.65 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.03 sec) no_list-1.inp 0.111932E+04 OK ( 4.17 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.88 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.63 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.40 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.30 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.70 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-4 (121 of 253) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-md-extrap (134 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743435 OK ( 2.05 sec) H2O-3.inp -23.374149178307938 OK ( 7.29 sec) N3-rp_colvar.inp -270.215634431174180 OK ( 8.99 sec) Periclase.inp -44.998481897024931 OK ( 2.75 sec) Periclase_2.inp -42.823082275746856 OK ( 6.13 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.44 sec) LM-KSDO.inp -5270.28169316245112 OK ( 5.17 sec) LM-KSDO-D.inp -5270.37710158079972 OK ( 7.77 sec) SiO2.inp -2190.75485675937261 OK ( 10.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-2 (118 of 253) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-3 (135 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400333 OK ( 5.08 sec) si8_broy_kry.inp -31.06534449416992 OK ( 7.50 sec) si8_broy_kry_r.inp -31.06537126759802 OK ( 15.62 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.11 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.52 sec) si8_broy_lsd.inp -31.14863007679920 OK ( 9.71 sec) md-01.inp -0.116386167908E+01 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-7 (122 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-3 (136 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833849575 OK ( 12.40 sec) cu2cl6_m3_std.inp -169.43148332659919 OK ( 12.91 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859947 OK ( 12.80 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969418 OK ( 12.97 sec) o2.inp -31.67129696552741 OK ( 11.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-bs (119 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-2 (137 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641250177 OK ( 12.39 sec) Si_bulk8-2.inp -31.297821641239757 OK ( 12.25 sec) Si_bulk8-3.inp -31.297821641282646 OK ( 12.32 sec) Si_bulk8-4.inp -31.297821641246788 OK ( 12.24 sec) Si_bulk8-5.inp -31.297821640895947 OK ( 12.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-filtermat (120 of 253) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-epr-1 (138 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.81 sec) MC_QS_restart.inp -51.34909000 OK ( 3.36 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.32 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.19 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.44 sec) canonical.inp 0.55333815 OK ( 0.15 sec) canonical_bias.inp 0.38566238 OK ( 0.43 sec) virial.inp -.723498E+03 OK ( 0.59 sec) hmc.inp -2.49775342 OK ( 18.89 sec) MC_QS_cluster.inp -123.50714373284474 OK ( 36.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/MC/regtest (117 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-4 (139 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.04 sec) c2h4.inp -311.78373390456755 OK ( 0.05 sec) ch2o.inp -475.58698781898619 OK ( 0.08 sec) ch4.inp -180.05471494670979 OK ( 0.04 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.17 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.25 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222827 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.32 sec) nh4.inp -256.98965446201595 OK ( 0.12 sec) st.inp -2068.33296097919083 OK ( 0.90 sec) ch4-ot.inp -180.05385433112971 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 4.99 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.29 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.27 sec) hf_z.inp -499.28113628477740 OK ( 0.21 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.63 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.20 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.16 sec) md.inp -233.396761017509334 OK ( 3.15 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.43 sec) hcl.inp -279.22122951626670 OK ( 3.02 sec) hcl_ot.inp -279.22471953349395 OK ( 9.69 sec) hcl_z.inp -279.21403016786411 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-2-1 (126 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-3 (140 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.43 sec) deca_cg.inp -0.710872118265616 OK ( 0.44 sec) deca_sc.inp -0.252779471272460 OK ( 0.76 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 2.90 sec) nacl_sc.inp -160.303854183861347 OK ( 5.20 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.77 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.40 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-pol (123 of 253) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-3 (141 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.34 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.01 sec) JAC_distr.inp -0.123353543684E+03 OK ( 22.06 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.46 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.29 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.52 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.64 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.74 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.23 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.65 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.69 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.67 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.11 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.13 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.29 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.05 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.07 sec) cubane_15.inp 0.1143720633 OK ( 0.58 sec) cubane_0.inp 0.1143720633 OK ( 0.49 sec) cf_genpot_debug.inp - OK ( 0.25 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.98 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.09 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.65 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.43 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.59 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.46 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-6 (124 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-excl-R (142 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587668 OK ( 1.13 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.42 sec) Ar-ref-3.inp -42.11488990470018 OK ( 9.49 sec) Ar-ref-4.inp -42.28547136845754 OK ( 12.37 sec) Ar-ref-5.inp -42.11488990470021 OK ( 4.19 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.53 sec) Ar-ref-7.inp -42.28547136845755 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sparsity (128 of 253) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-3 (143 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797673 OK ( 6.98 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 8.78 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 10.10 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230161 OK ( 2.04 sec) Ar_neumann.inp -21.07453252008636 OK ( 21.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-1-2 (125 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-excl-G (144 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320125 OK ( 5.98 sec) CH3_B2PLYP_allelec.inp -39.834792818664027 OK ( 12.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/ATOM/regtest-2 (145 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.11 sec) ch2o.inp -475.58698781898772 OK ( 0.09 sec) ch4.inp -180.05471494670979 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.34 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222827 OK ( 0.06 sec) hf.inp -499.98506659307884 OK ( 0.21 sec) nh4.inp -256.98965446201521 OK ( 0.10 sec) st.inp -2068.33296094446223 OK ( 0.83 sec) ch4-ot.inp -180.05385433112994 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 4.90 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911985 OK ( 0.38 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.12 sec) h2op_2.inp -329.25843418611089 OK ( 0.80 sec) h2po4.inp -2630.34613336843086 OK ( 3.53 sec) geom.inp -5484.98115383717959 OK ( 5.13 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.35 sec) hcn_pm6.inp -314.52868313880748 OK ( 0.27 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.29 sec) hcl.inp -277.98253318495534 OK ( 0.12 sec) brcl.inp -421.70439235613492 OK ( 0.10 sec) sih_x.inp -96.26092844300443 OK ( 0.09 sec) sih_y.inp -96.26092844300443 OK ( 0.05 sec) tio.inp -349.24954119989434 OK ( 0.09 sec) tio_noheader.inp -349.24954119989434 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.09 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.05 sec) h2o_gks.inp -312.50238362395936 OK ( 0.08 sec) h2o_gks_p.inp -312.50255232278516 OK ( 1.08 sec) h2o_gks_e.inp -312.28506268669372 OK ( 1.23 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.67 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.64 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.51 sec) dimer_atprop.inp -697.08211512092885 OK ( 1.06 sec) h2o_vib.inp 1922.908930 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest (131 of 253) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lrigpw (146 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287977 OK ( 7.29 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 7.77 sec) CH3-BP-CAUCHY.inp -7.36936246287977 OK ( 7.07 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 8.61 sec) CH4-BP-MO_DIAG.inp -8.07859057522757 OK ( 4.49 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522758 OK ( 4.75 sec) CH4-BP-NONE.inp -8.07630758920442 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-lrigpw-2 (147 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022163 OK ( 1.45 sec) extrap-2.inp -34.29743946996463 OK ( 1.78 sec) extrap-3.inp -34.29743946992959 OK ( 1.75 sec) extrap-4.inp -23.96820620700321 OK ( 1.84 sec) extrap-5.inp -34.29743946992968 OK ( 1.52 sec) extrap-6.inp -34.29743970376086 OK ( 1.44 sec) extrap-7.inp -24.76638357919022 OK ( 1.67 sec) extrap-8.inp -34.29743792263722 OK ( 1.25 sec) extrap-9.inp -34.29743942804674 OK ( 1.70 sec) extrap-10.inp -34.29743946992959 OK ( 1.52 sec) extrap-1-far.inp -34.03789069166095 OK ( 1.36 sec) extrap-2-far.inp -34.03789067208680 OK ( 1.32 sec) extrap-3-far.inp -34.03789067213849 OK ( 1.24 sec) extrap-4-far.inp -34.03789067210327 OK ( 1.22 sec) extrap-5-far.inp -34.03789067213854 OK ( 1.25 sec) extrap-6-far.inp -34.03789055570319 OK ( 1.25 sec) extrap-7-far.inp -34.03789064672502 OK ( 1.56 sec) extrap-8-far.inp -34.03789067213775 OK ( 1.39 sec) extrap-9-far.inp -34.03789088339542 OK ( 1.74 sec) extrap-10-far.inp -34.03789067213847 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-md-extrap (134 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-3 (148 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523581 OK ( 7.84 sec) CH3-BP-NONE_DM.inp -7.36784986947978 OK ( 7.57 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 7.91 sec) CH4-BP-NONE_DM.inp -8.07630758920460 OK ( 4.52 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 4.88 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825748 OK ( 4.06 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-gw-cubic (149 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038395 OK ( 1.58 sec) H2-big-2.inp -27.808422055525519 OK ( 1.55 sec) H2-big-3.inp -27.808586398677402 OK ( 1.60 sec) H2-big-4.inp -27.808505168772381 OK ( 1.71 sec) H2-big-5.inp -18.233645147452165 OK ( 0.87 sec) H2-big-6.inp -18.233645147452165 OK ( 0.61 sec) H2-big-7.inp -27.808422055038388 OK ( 3.15 sec) H2-big-8.inp -27.808422055038395 OK ( 3.08 sec) H2-big-9.inp -27.808395635728736 OK ( 1.53 sec) H2-big-10.inp -27.861568816469585 OK ( 6.17 sec) H2-big-11.inp -27.861590553452356 OK ( 11.82 sec) H2-big-12.inp -27.808422055038395 OK ( 1.63 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.37 sec) H2-big-nimages.inp -27.808422055038395 OK ( 1.74 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.29 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 0.97 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-1 (132 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-1 (150 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.22 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.73 sec) nh3-meta-ref.inp - OK ( 0.36 sec) nh3-meta-ref2.inp - OK ( 0.11 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.66 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.71 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.72 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.66 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.70 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.13 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.24 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.20 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.22 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.34 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.12 sec) cyhex.inp 0.334467445119E-01 OK ( 0.15 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.14 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.07 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.74 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.43 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.19 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.73 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.66 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.15 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.67 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.76 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.74 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.61 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424976 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-4 (139 of 253) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-4 (151 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 24.39 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042285 OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ps-implicit-2-3 (136 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-3 (152 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.17 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.20 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 ( 0.18 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-excl-R (142 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-4 (153 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.18 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.34 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.21 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.69 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.25 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.39 sec) al2o3.inp -0.281494799779E+03 OK ( 0.86 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.55 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.32 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.37 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.46 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.54 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.27 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.77 sec) NaCl.inp -0.754271873807E+02 OK ( 0.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.44 sec) water_2_TS.inp -0.0007023080 OK ( 3.02 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.77 sec) argon.inp -0.0001787063 OK ( 2.14 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.36 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.10 sec) agpt.inp -0.292077327941E+01 OK ( 0.79 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-3 (140 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/LIBTEST (154 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.38 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.07 sec) dftd3_t6.inp -84.2986351038 OK ( 4.13 sec) dftd3_t7.inp -84.2986244998 OK ( 4.66 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.58 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.45 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.62 sec) dftd3_t11.inp -84.2986400085 OK ( 4.15 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.56 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.61 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.77 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.69 sec) argon-vdW-DF1.inp -85.04054534692183 OK ( 1.48 sec) argon-vdW-DF2.inp -85.20254545254929 OK ( 1.45 sec) argon-vdW-DF-cx.inp -84.54205188165827 OK ( 1.62 sec) argon-vdW-DF1-C09.inp -84.50117957603337 OK ( 1.43 sec) argon-vdW-DF-optB88.inp -84.83650261177435 OK ( 2.58 sec) argon-vdW-DF-optPBE.inp -84.83934531955914 OK ( 2.68 sec) argon-vdW-DF2-b86r.inp -84.62927314675946 OK ( 1.49 sec) argon-vdW-DF-cx0p.inp -42.30331559084074 OK ( 20.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-2 (127 of 253) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-5-vib (155 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.37 sec) H2O-meta.inp -17.16168353866057 OK ( 4.26 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.92 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 1.05 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 2.69 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 2.57 sec) H2O-tpss.inp -34.47564039700901 OK ( 2.26 sec) H2O-tpss_new.inp -34.47564039700901 OK ( 2.29 sec) farming.inp - OK ( 4.44 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.49 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.58 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-2 (137 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-stress (156 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.17 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-admm-1 (157 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.29 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868763 OK ( 6.24 sec) Ru.inp -15.9518066199 OK ( 2.53 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.25 sec) atom_1.inp -0.462506882641 OK ( 0.06 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 ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.08 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 ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.02 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.26 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0620535472 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.76 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 3.20 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-2 (145 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-4 (158 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346220622853 OK ( 9.73 sec) H2O_B2PLYP.inp -76.294872753304986 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-double-hybrid-1 (150 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-2 (159 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223402 OK ( 6.88 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 3.10 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312664 OK ( 2.82 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702217 OK ( 6.69 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245503998 OK ( 2.26 sec) Li-hybrid-MCY3.inp -7.46323602712952 OK ( 10.76 sec) Ne-hybrid-MCY3.inp -128.86159937486374 OK ( 4.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-3 (141 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-3 (160 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137118 OK ( 1.09 sec) C4H10-qmmm-gauss-1.inp -27.99615935897754 OK ( 0.64 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.77 sec) C4H10-qmmm-gauss-3.inp -16.28646466174741 OK ( 1.34 sec) C4H10-qmmm-gauss-4.inp -14.20640099562743 OK ( 1.37 sec) C4H10-qmmm-gauss-5.inp -14.20640099562755 OK ( 1.33 sec) C4H10-qmmm-gauss-6.inp -14.20640099562840 OK ( 1.29 sec) C4H10-qmmm-gauss-7.inp -14.93841856837012 OK ( 1.42 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.76 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.80 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.98 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.71 sec) sio2-qmmm-gauss-1.inp -487.25602648637283 OK ( 1.82 sec) sio2-qmmm-gauss-2.inp -487.31898448591011 OK ( 1.84 sec) sio2-qmmm-gauss-3.inp -488.02714102072395 OK ( 1.09 sec) constr.inp -28.2314151411 OK ( 3.51 sec) C4H10-qmmm-gauss-12.inp -14.20640099562835 OK ( 1.41 sec) constr_hb_mm.inp -30.72831524249710 OK ( 2.33 sec) constr_hb_qm.inp -30.55019251858429 OK ( 2.48 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-3 (143 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-5 (161 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.78 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.57 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.89 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.34 sec) H2Om.inp -75.90112324269148 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-ri-laplace-mp2 (162 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.05 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.22 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.08 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 ( 0.17 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.10 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 ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.32 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.07 sec) c_31_MgSnCu4.inp - OK ( 0.06 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-3 (152 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-1 (163 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464095 OK ( 10.65 sec) H2O_ADMM_MP2.inp -17.098151921336992 OK ( 14.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-4 (151 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rpa-cubic-scaling (164 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.01 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.01 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 ( 0.01 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 ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.07 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 ( 0.01 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-5 (161 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-3 (165 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 5.02 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522758 OK ( 4.40 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 4.78 sec) CH4-BP-CAUCHY.inp -8.07859057522758 OK ( 4.48 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 4.78 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 5.33 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003745223 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-3 (148 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-2 (166 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.21 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.15 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.04 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 ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.08 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.08 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.04 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 ( 0.28 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-2 (159 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-3 (167 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664234 OK ( 2.10 sec) c8_broy.inp -43.77621008751748 OK ( 2.25 sec) c8_broy_gop.inp -44.22132785401575 OK ( 4.35 sec) c8_broy_gapw.inp -41.31719460954860 OK ( 3.90 sec) c8_broy_gapw_gop.inp -41.82739236900840 OK ( 7.40 sec) Ne_nlcc_md.inp -70.15254024270295 OK ( 4.76 sec) c8_broy_elpa.inp -43.77621008751557 OK ( 2.36 sec) Ne_GAPW_nlcc_md.inp -70.17028025545640 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-4 (153 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-2 (168 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.08 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.644 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.41 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.07 sec) N3dye_vib_bfgs.inp 1503.834094 OK ( 3.63 sec) N3dye_vib_bfgs2.inp 1721.151815 OK ( 1.22 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.31 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.28 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.28 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.31 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-5-vib (155 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-3 (169 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.35 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.69 sec) c_32_Cr23C6.inp - OK ( 0.50 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.37 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 ( 0.32 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.22 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.28 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.26 sec) c_32_Si46.inp - OK ( 0.23 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.08 sec) c_5_aSe.inp - OK ( 0.17 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.50 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.13 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-4 (158 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-15 (170 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-3 CO.inp -113.27555193628888 OK ( 3.11 sec) CO_xastpxhh.inp -103.60211898341174 OK ( 8.66 sec) CO_xastpval.inp -113.27555193676127 OK ( 0.60 sec) CO_xastpxhh_loclist.inp -89.94440214383890 OK ( 1.50 sec) CO_xes_core1homo0.inp -112.77416154443765 OK ( 3.99 sec) CO_xes_core0.5.inp -103.51266887220301 OK ( 7.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-hybrid-2 (171 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284707 OK ( 9.69 sec) H2_tz2p_lri_diag.inp -1.05776908391518 OK ( 3.33 sec) H2_tz2p_lri_ot.inp -1.10263848158385 OK ( 3.34 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.12 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.79 sec) O2_debug_ints.inp - OK ( 3.70 sec) H2O_lri_stress.inp -17.14960221355935 OK ( 2.56 sec) H2O_lri_inv_autoselect.inp -17.14529622380489 OK ( 1.27 sec) H2O_lri_shg.inp -10.25090613732476 OK ( 1.71 sec) H2O_lri_molopt.inp -17.16069009419021 OK ( 11.49 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lrigpw (146 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-2 (172 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481817 OK ( 8.88 sec) RI_laplace_MP2_CH3.inp -7.261764758834430 OK ( 10.12 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492925 OK ( 9.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-laplace-mp2 (162 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-2 (173 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.96 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.09 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.46 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.14 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sym-1 (163 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-nonscc (174 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.52 sec) ch3.inp 2.83902802E+01 OK ( 6.17 sec) ch4-admm.inp -7.10694496E+00 OK ( 12.00 sec) h2o.inp 1.26297507E+01 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-stress (156 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-2 (175 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/LIBTEST test_01.inp - OK ( 6.28 sec) test_02.inp - OK ( 1.63 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 9.46 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.15 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.25 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.36 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.29 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.34 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.41 sec) test_eri_mme_accuracy.inp - OK ( 1.13 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.28 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.31 sec) test_eri_mme_performance.inp - OK ( 2.79 sec) test_minimax.inp - OK ( 0.84 sec) test_shg_integrals_01.inp - OK ( 2.02 sec) test_shg_integrals_02.inp - OK ( 0.75 sec) grid_ref_backend_ortho.inp -21.04944231395060 OK ( 0.78 sec) grid_validate_ortho.inp -21.04944231395059 OK ( 0.81 sec) grid_ref_backend_nonortho.inp -18.04976254477408 OK ( 0.47 sec) grid_validate_nonortho.inp -18.04976254477408 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/LIBTEST (154 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-4 (176 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600315689337 OK ( 10.38 sec) 2H2O_dpa_2.inp -34.38595433338091 OK ( 11.06 sec) 2H2O_dpa_3.inp -34.38555821144868 OK ( 11.71 sec) 2H2O_dpa_4.inp -34.32111668366088 OK ( 8.85 sec) 2H2O_dpa_5.inp -34.38555810741217 OK ( 15.94 sec) 2H2O_dpa_6.inp -34.32111665264370 OK ( 13.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lrigpw-2 (147 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-5 (177 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 1.79 sec) HeH-cdft-newton-fd1.inp -2.432124886264151 OK ( 6.37 sec) HeH-cdft-md-newton-1-1.inp -2.438122049632086 OK ( 3.52 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478950 OK ( 4.58 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477902 OK ( 4.61 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302214 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-3 (165 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-shell-pol (178 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.02 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.09 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.00 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.30 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.11 sec) ethene.inp 0.300193181240E-02 OK ( 0.31 sec) butane.inp 0.465913117368E-01 OK ( 1.09 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.21 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.32 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.46 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.29 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.33 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.26 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.35 sec) h2po4.inp -0.793833783008E+01 OK ( 0.72 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.01 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.44 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.37 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.18 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-2 (166 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-stress (179 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287977 OK ( 6.78 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287976 OK ( 6.85 sec) CH3-BP-NONE.inp -7.36784986947978 OK ( 6.95 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 7.82 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702647 OK ( 6.76 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349487 OK ( 9.89 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-admm-1 (157 of 253) done in 55.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.45 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.52 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.58 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.42 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.78 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.99 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.92 sec) ace_ala_nme_pm6_07.inp -67.527158625525772 OK ( 1.69 sec) ace_ala_nme_pm6_08.inp -67.527158104537875 OK ( 1.97 sec) ace_ala_nme_pm6_09.inp -67.527158056674352 OK ( 1.73 sec) ace_ala_nme_pm6_10.inp -67.527164602641278 OK ( 0.99 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.02 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.90 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.22 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.41 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-hirshfeld (180 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.09 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.64 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.16 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.04 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.12 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.56 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.99 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.43 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.65 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.29 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.34 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.07 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.09 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469135 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-2 (168 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-image (181 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-4 (182 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.32 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.61 sec) H+.inp 0.016349647995117 OK ( 0.46 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632459 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.29 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.67 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.87 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.03 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.09 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.99 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.73 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 3.15 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.24 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.00 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-3 (167 of 253) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-meta (183 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.05 sec) ch2o-2.inp -5.82159061359820 OK ( 0.10 sec) ch2o-3.inp -5.81373413468792 OK ( 0.12 sec) ch2o-r.inp -5.81373413468792 OK ( 0.18 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.08 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.66 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.72 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.41 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.29 sec) MoS.inp -2.99616182900092 OK ( 0.41 sec) n2.inp -4.86560729572791 OK ( 0.70 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.73 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.78 sec) si_kp2.inp - OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/DFTB/regtest-nonscc (174 of 253) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-2 (184 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137080951 OK ( 5.78 sec) si8_lsd_broy_wc_list.inp 992.1693045527 OK ( 5.56 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823612 OK ( 5.87 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.77 sec) c8_kerker.inp -44.11857062837844 OK ( 1.32 sec) c8_pmix.inp -43.56688833744339 OK ( 1.47 sec) c8_pmix_gapw.inp -41.11266625407829 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-6-3 (169 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine-2 (185 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.65 sec) HeH-cdft-newton-fd1backward.inp -2.80099212255088 OK ( 1.57 sec) HeH-cdft-newton-fd2.inp -2.71319871853342 OK ( 2.04 sec) HeH-cdft-newton-fd1central.inp -2.76357544163364 OK ( 2.08 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852754870637 OK ( 5.95 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516501 OK ( 1.35 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811925661 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-2 (173 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-1 (186 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 2.91 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728338 OK ( 4.39 sec) CH3-hybrid-handh-lsd.inp -39.50416074421408 OK ( 3.93 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535604 OK ( 3.89 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303253 OK ( 4.05 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 3.96 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-2 (171 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.30 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.44 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.31 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.30 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.53 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.15 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.35 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.70 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.62 sec) sod.inp 0.119421504330E+02 OK ( 0.21 sec) sod2.inp 0.119421504330E+02 OK ( 0.18 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.10 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.11 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.29 sec) H2O-ST_debug.inp 0.0000019829 OK ( 3.82 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.30 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.25 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.72 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.12 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-2 (175 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/DFTB/regtest (188 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.32 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.25 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.27 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.32 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.28 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.30 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.36 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452887E-02 OK ( 6.03 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 6.68 sec) mtd_test0_cuthill.inp -0.876148634880E-02 OK ( 6.75 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 6.43 sec) mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-15 (170 of 253) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/xTB/regtest (189 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-4 4ring1.inp -596.99320477150695 OK ( 2.11 sec) 4ring2.inp -596.99253733226465 OK ( 2.11 sec) 5ring1.inp -747.21035426292133 OK ( 2.01 sec) 5ring2.inp -747.21035426295282 OK ( 2.20 sec) 5ring3.inp -747.20965558443788 OK ( 2.21 sec) 6ring1.inp -896.90110401254935 OK ( 1.66 sec) 6ring2.inp -896.90118006227090 OK ( 2.52 sec) 6ring3.inp -896.90058084917996 OK ( 2.15 sec) 6ring4.inp -896.90057395784152 OK ( 1.96 sec) 6ring5.inp -896.90289451061483 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-4 (176 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-9 (190 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795212 OK ( 0.40 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.39 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.39 sec) o2_ot_chol_1.inp -31.70785812512970 OK ( 0.46 sec) o2_ot_chol_diis_1.inp -31.82229826058682 OK ( 0.56 sec) o2_ot_lwdn_1.inp -31.70373819277845 OK ( 0.38 sec) o2_ot_lwdn_diis_1.inp -31.81621403029154 OK ( 0.45 sec) h2o_ot_precond_2.inp -15.99989407904091 OK ( 0.17 sec) h2o_ot_precond_3.inp -15.99989407904091 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948167222 OK ( 0.17 sec) h2o_ot_precond_7.inp -15.97103079420190 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079420190 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390911 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390911 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773822932 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773822932 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741735973 OK ( 0.27 sec) no_ot_precond_8.inp -24.50843741735973 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.43 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine-2 (185 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-gapw (191 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.77 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.62 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.96 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 7.12 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.83 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005367101 OK ( 6.98 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644225726 OK ( 5.61 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.32 sec) G0W0_OH_PBE.inp 11.80 OK ( 12.02 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.29 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gw-cubic (149 of 253) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-1 (192 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 3.22 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 3.01 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.94 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 7.23 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.50 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-5 (177 of 253) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.47 sec) htest_2.inp -17.14603641519600 OK ( 0.44 sec) htest_3.inp -17.14603641519600 OK ( 0.45 sec) htest_4.inp -17.14603641519600 OK ( 0.39 sec) htest_5.inp -17.14603641519600 OK ( 0.48 sec) htest_6.inp -17.14603641519600 OK ( 0.88 sec) htest_7.inp -17.13771713041181 OK ( 0.51 sec) htest_8.inp -17.13771713041181 OK ( 0.52 sec) htest_9.inp -17.13771713041181 OK ( 1.10 sec) hlsd_1.inp -16.81101156813314 OK ( 0.83 sec) hlsd_2.inp -16.81101156813314 OK ( 1.34 sec) hlsd_3.inp -16.81101156813314 OK ( 0.81 sec) hlsd_4.inp -16.81101156813314 OK ( 0.85 sec) hlsd_5.inp -16.81101156813314 OK ( 1.10 sec) hlsd_6.inp -16.80070757658135 OK ( 0.91 sec) hlsd_7.inp -16.80070757658135 OK ( 0.97 sec) hlsd_8.inp -16.80070757658135 OK ( 1.64 sec) hlsd_9.inp -16.80070757658135 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hirshfeld (180 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-4 (193 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-1 (194 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976355 OK ( 4.53 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976355 OK ( 5.01 sec) Cu-H2-qmmm-image-2.inp -1.15440438005086 OK ( 4.48 sec) Cu-H2-qmmm-image-3.inp -1.11673069976369 OK ( 7.31 sec) Cu-H2-qmmm-image-4.inp -1.11520145054555 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-image (181 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-chi-1 (195 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.33 sec) H2-vib_tc.inp -5.75148845 OK ( 5.98 sec) H2O-2.inp -17.14619644944914 OK ( 1.12 sec) H2O-3.inp -17.14553123442895 OK ( 1.13 sec) H2O-4.inp -17.14677584577025 OK ( 0.89 sec) ZrO.inp -62.20520122490140 OK ( 0.57 sec) Ar-12.inp -21.04251999575905 OK ( 0.82 sec) Ar-13.inp -21.12624107439707 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-2-1 (186 of 253) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.10 sec) epc_4.inp -4.07358020377115 OK ( 0.13 sec) fdeb_1.inp - OK ( 0.88 sec) fdeb_2.inp - OK ( 0.91 sec) fdeb_3.inp - OK ( 1.03 sec) fdeb_4.inp - OK ( 1.14 sec) fdeb_5.inp - OK ( 0.87 sec) fdeb_6.inp - OK ( 1.24 sec) fdeb_7.inp - OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/DFTB/regtest (188 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-14 (196 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-10 (197 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429003670 OK ( 14.43 sec) input_shell.inp -178.836492432561641 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-shell-pol (178 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine (198 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.25 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.21 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.22 sec) epc_2.inp -5.77017237051011 OK ( 0.20 sec) epc_3.inp -5.77019903377017 OK ( 0.29 sec) epc_4.inp -5.77021119370205 OK ( 0.28 sec) fdeb_1.inp - OK ( 1.27 sec) fdeb_2.inp - OK ( 1.36 sec) fdeb_3.inp - OK ( 0.89 sec) fdeb_4.inp - OK ( 1.39 sec) fdeb_5.inp - OK ( 1.04 sec) fdeb_6.inp - OK ( 1.54 sec) fdeb_7.inp - OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/xTB/regtest (189 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-1 (199 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490447 OK ( 13.37 sec) H2O-02.inp -17.157097357548071 OK ( 11.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-2 (184 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest_2 (200 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.40 sec) acid_water_meta.inp -79.84585655596914 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-meta (183 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-1 (201 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 3.39 sec) 2gly_IT-NEB-CV.inp -1.78745287537982 OK ( 5.14 sec) 2gly_IT-NEB-CV-res.inp -1.79824935549968 OK ( 1.58 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295071597 OK ( 9.40 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84542621728519 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-4 (182 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-2 (202 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113239 OK ( 3.41 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.28 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.19 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.41 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.23 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.39 sec) dftd3src1.inp -0.02610167828267 OK ( 5.76 sec) dftd3src2.inp -0.01190472610032 OK ( 10.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dft-vdw-corr-1 (187 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-2-erf (203 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.21 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.12 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.10 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.08 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.77 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.20 sec) argon.inp -0.211229963864E+00 OK ( 0.89 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.92 sec) water_1.inp 0.374760458659E-02 OK ( 0.90 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.13 sec) water_2.inp 0.268336530288E-02 OK ( 0.99 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-1-1 (194 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-md-lgvregion (204 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.14 sec) crys_per_qmmm_anal.inp -0.03306937253905 OK ( 2.22 sec) crys_per_qmmm_spln.inp -0.03306936689206 OK ( 2.24 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.25 sec) acn-qmmm-re.inp -14.78512402427838 OK ( 0.82 sec) acn-conn-1.inp -291.98859134037406 OK ( 2.78 sec) wat_nacl.inp -16.691503876247417 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-4 (193 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-2-swave (205 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.77 sec) HeH-cdft-secant.inp -2.43380161366948 OK ( 2.59 sec) HeH-cdft-broyden-bt1.inp -2.43247404298188 OK ( 4.17 sec) HeH-cdft-broyden-bt2.inp -2.43226496743113 OK ( 3.95 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270789601027 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/Fist/regtest-8 (206 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.83 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.99 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.02 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.11 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.89 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 1.90 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.01 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-14 (196 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-2 (207 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728838 OK ( 2.80 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.67 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475110 OK ( 7.21 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-gapw (191 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-eda (208 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.68 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.81 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.69 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.62 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.56 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.63 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.49 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.62 sec) Si_tersoff_qmmm.inp -3418.06809308971151 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/SE/regtest_2 (200 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-gauss (209 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.20 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.13 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.14 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.24 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.61 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.65 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.59 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.24 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.35 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.39 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.27 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.83 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.77 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-10 (197 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-3 (210 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 0.75 sec) h2o_ot_refine_2.inp -17.09533893327903 OK ( 0.83 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.87 sec) h2o_ot_refine_diis_2.inp -17.13286784415028 OK ( 0.91 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.35 sec) o2_ot_refine_2.inp -31.29867256671331 OK ( 1.56 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 1.67 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 1.55 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.32 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine (198 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-epr-2 (211 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.39 sec) NO2-ROKS.inp -203.77833570926876 OK ( 3.09 sec) C-levelshift.inp -37.44694658478156 OK ( 1.45 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.48 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gapw-2 (202 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-1-vib (212 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 2.11 sec) water-cdft-1.inp 7.980507208154 OK ( 0.50 sec) water-cdft-2.inp 7.980507208154 OK ( 0.46 sec) water-cdft-3.inp 7.980507208154 OK ( 0.44 sec) water-cdft-4.inp 7.980507208154 OK ( 0.41 sec) water-cdft-5.inp 7.980507208154 OK ( 0.45 sec) water-cdft-6.inp 7.980507208154 OK ( 0.44 sec) water-cdft-9.inp 9.993315307080 OK ( 5.31 sec) water-cdft-7.inp 7.895327942825 OK ( 0.40 sec) water-cdft-8.inp 7.980463707323 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-all-electron (213 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 3.05 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.78 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.69 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.96 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.57 sec) SiC-stress-tpss.inp 1.331451E+00 OK ( 20.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-stress (179 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-1 (214 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.26 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.17 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.36 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-chi-1 (195 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FARMING/regtest-1 (215 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008317 OK ( 7.09 sec) Li.inp -7.442887463667488 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mp2-1 (201 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-1 (216 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566769 OK ( 20.22 sec) C2H4_GRRM.inp -13.92453880694717 OK ( 0.36 sec) h2o_GRRM.inp 1465.675518 OK ( 3.15 sec) C2H4_frozen_GRRM.inp -13.92453880694717 OK ( 0.33 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.25 sec) C2H4_SCINE.inp -13.13721155240761 OK ( 0.81 sec) h2o_SCINE.inp 1465.675518 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-gpw-9 (190 of 253) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-9 (217 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-gauss (209 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine-3 (218 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030323 OK ( 1.37 sec) langevin_regions-2.inp -34.29678091854544 OK ( 1.38 sec) langevin_regions-3.inp -34.28350497030324 OK ( 1.45 sec) langevin_regions-4.inp -34.28727330166247 OK ( 1.33 sec) langevin_regions-5.inp -34.36743843099627 OK ( 1.95 sec) langevin_regions-6.inp -34.36335813031097 OK ( 1.86 sec) langevin_regions-7.inp -34.37404120268317 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-md-lgvregion (204 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-11 (219 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795368 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194751 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860536 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163767 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092267 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772543 OK ( 2.06 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 1.87 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 2.13 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630215 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-2-erf (203 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-as (220 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.65 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.38 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.46 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.40 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.62 sec) HeH-cdft-5.inp 0.1451730892930 OK ( 0.84 sec) HeH-cdft-6.inp 0.1451730892930 OK ( 0.97 sec) HeH-cdft-7.inp 0.1451730892930 OK ( 0.79 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.33 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-2 (207 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-1 (221 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054587 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-eda (208 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-13 (222 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.76 sec) farming-2.inp - OK ( 0.72 sec) farming-3.inp - OK ( 0.76 sec) farming-4.inp - OK ( 0.58 sec) farming-5.inp - OK ( 0.69 sec) farming-6.inp - OK ( 0.56 sec) farming-7.inp - OK ( 0.76 sec) farming-8.inp - OK ( 0.71 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FARMING/regtest-1 (215 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-3 (223 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129395 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328612 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429052 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743869 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732479 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300648 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989873 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887318 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759366 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715763 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531196 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490551 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616096 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798297 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-2-swave (205 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-2 (224 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.72 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.35 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-all-electron (213 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-3-1 (225 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.86 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.43 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-epr-2 (211 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880838 OK ( 1.85 sec) wfn_ex2.inp -636.12635360968181 OK ( 1.70 sec) wfn_ex3.inp -636.12635356503085 OK ( 1.92 sec) wfn_ex4.inp -636.12635359101000 OK ( 2.14 sec) H2O-4.inp -636.04298708014755 OK ( 3.10 sec) LiH.inp 1.045281E+01 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-3 (210 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mom-1 (226 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-1 (227 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.96 sec) G87_2.inp -0.145433971013E+01 OK ( 3.06 sec) G96.inp -0.136974966200E+01 OK ( 2.75 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.17 sec) water.inp -0.217671791223E-04 OK ( 1.00 sec) water_vel.inp 0.326955141887E-03 OK ( 1.02 sec) water_2.inp 0.210987116850E-02 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-8 (206 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-3 (228 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-9 (217 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/optimize_input/regtest-1 (229 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.55 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.52 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232668 OK ( 0.82 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232668 OK ( 0.79 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.30 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.31 sec) o2_ot_refine_3.inp -31.60858514413142 OK ( 0.47 sec) o2_ot_refine_4.inp -31.58768162895719 OK ( 0.47 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849783372 OK ( 0.16 sec) h2o_ot_precond_4.inp -15.85782186391535 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-refine-3 (218 of 253) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088566 OK ( 2.94 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104144 OK ( 2.90 sec) H2O-hybrid-pbe0.inp -76.31995335312664 OK ( 3.01 sec) H2O-hybrid-b3lyp.inp -76.37338940401848 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hybrid-1 (214 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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 ( 0.25 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-11 (219 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-spin-spin-1 (230 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-properties/resp (231 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-2 (232 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.07 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.70 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/optimize_input/regtest-1 (229 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-1 (233 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 0.92 sec) He_pao_initguess_exp.inp -2.888972913350786 OK ( 0.53 sec) He_pao_initguess_fock.inp -2.888972913350786 OK ( 0.50 sec) He_pao_initguess_rotinv.inp -2.888972913350786 OK ( 0.51 sec) He_pao_initguess_gth.inp -2.888972913350786 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-pao-3 (228 of 253) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-field (234 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775378 OK ( 1.08 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.16 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.15 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-1 (227 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-3 (235 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.37 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.04 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-1 (216 of 253) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.69 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.73 sec) H2-rtp.inp -0.90223968349591 OK ( 1.03 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.32 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.97 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-optbas (236 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-linearscaling (237 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.31 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SE/regtest-3-1 (233 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SWARM/regtest-glbopt-1 (238 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.12 sec) 2gly_DIIS-NEB.inp -2.62726002522031 OK ( 1.14 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.73 sec) 2gly_DIIS-SD-2.inp -1.06490775790871 OK ( 1.11 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.12 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-2 (224 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/TAMC/regtest (239 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.73 sec) be.inp -14.49107600944467 OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-as (220 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS (240 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-field (234 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-3 (241 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.77 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-13 (222 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lsroks (242 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.66 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.30 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.45 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573427 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QMMM/QS/regtest-lrigpw (243 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.81 sec) ch4-gapw-issc-2.inp 0.1124123675279338E+01 OK ( 0.94 sec) no-gapw-issc-1.inp 0.2411285287428854E+03 OK ( 1.07 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.82 sec) he-polar-1.inp 0.136258E+02 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-spin-spin-1 (230 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-2 (244 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 0.95 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.81 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 0.97 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 0.87 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.02 sec) h2o_pbe_mom_t2.inp -16.87080862224981 OK ( 0.82 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-mom-1 (226 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-fftw (245 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.58 sec) w3-filter.inp -51.14051793253800 OK ( 1.01 sec) w3-filter-2.inp -78.30555080313960 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-linearscaling (237 of 253) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.82 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/NEB/regtest-3 (241 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-libxc (246 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sto (247 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097549 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QMMM/QS/regtest-lrigpw (243 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/ATOM/regtest-libxc (246 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-4 (249 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-lsroks (242 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-trustr (250 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.49 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.49 sec) vib-mixed.inp 2160.693948 OK ( 3.23 sec) dip-mixed.inp -17.248506334913010 OK ( 0.71 sec) vib-int-mixed.inp 2284.489403 OK ( 13.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ot-1-vib (212 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nlmo (251 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 6.07 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.44 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/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-2020-09-19_22-53-04/tests/QS/regtest-hfx-ri (252 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983709 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-fftw (245 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.55 sec) CH3OH_periodic.inp 2.456029 OK ( 0.45 sec) graphite.inp -1.073313 OK ( 2.85 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.43 sec) graphite_REPEAT.inp 0.006058 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-properties/resp (231 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-gal19 (253 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.27 sec) LJ10_minhop_2.inp -0.28422125E-01 OK ( 0.24 sec) LJ10_mincrawl_1.inp -0.28422249E-01 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/SWARM/regtest-glbopt-1 (238 of 253) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/TAMC/regtest dimer.inp -31.336010774632250 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/TAMC/regtest (239 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-2 (244 of 253) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171391 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/Fist/regtest-gal19 (253 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.17 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/FE/regtest-3 (235 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.57 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nmr-2 (232 of 253) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845329 OK ( 1.64 sec) opt-1.inp -.46916008E+03 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-optbas (236 of 253) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS C.inp -5.33863059845549 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS (240 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sto H2O_t1.inp -75.65968909944181 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-sto (247 of 253) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 0.75 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 0.72 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 0.69 sec) H2O-dft-ls-PROOT4.inp -17.031737702676622 OK ( 0.59 sec) H2O-dft-ls-PROOT5.inp -17.031737600350901 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154914 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154914 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154914 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154846 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154914 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154914 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154914 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154917 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-dm-ls-scf-4 (249 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593271 OK ( 6.01 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104860730652 OK ( 5.81 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900226 OK ( 3.43 sec) Cubic_RPA_CH3.inp -7.414901056475383 OK ( 7.70 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386949042 OK ( 5.42 sec) RPA_kpoints_H2O.inp -17.384612021187511 OK ( 28.78 sec) RPA_kpoints_H2O_batched.inp -17.384612021324514 OK ( 45.20 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520504 OK ( 10.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-rpa-cubic-scaling (164 of 253) done in 116.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 8.54 sec) Si-nlmos.inp 118.5296581662 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-nlmo (251 of 253) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718799 OK ( 8.00 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944184 OK ( 8.45 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944176 OK ( 8.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781734 OK ( 9.03 sec) FHchain-dogleg.inp -99.282984855903294 OK ( 19.76 sec) water-ionic-md-cauchy.inp -33.942337065602807 OK ( 3.31 sec) ice-block-diag-trustr.inp -137.557304501041472 OK ( 12.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-almo-trustr (250 of 253) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359373 OK ( 2.62 sec) H2O-hfx-identity.inp -75.70775582874251 OK ( 2.42 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449354 OK ( 10.66 sec) H2O-hybrid-b3lyp.inp -76.15358900493982 OK ( 0.85 sec) CH-hfx-ri-mo.inp -37.91967383839872 OK ( 0.62 sec) CH-hfx-ri-rho.inp -38.26006228355554 OK ( 5.43 sec) CH3-ADMM.inp -7.36918928538392 OK ( 4.50 sec) CH3-hfx-converged.inp -7.21317273073547 OK ( 13.30 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949184207 OK ( 21.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/tests/QS/regtest-hfx-ri (252 of 253) done in 65.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-09-19_22-53-04 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=95.67, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=37.997099999999975, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=27.948799999999974, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.105499999999935, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.456000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.336000000000004, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3318 Total number of tests 3318 GREPME 0 0 3318 0 3318 X Summary: correct: 3318 / 3318; 15min Status: OK -------------------------------------------------------------------------- Regtest took 903.00 seconds. -------------------------------------------------------------------------- Sat Sep 19 23:08:06 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-09-19 23:08:06+00:00