StartDate: 2020-12-05 12:16:22+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: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md Trying to pull image cp2k-toolchain-gcc5... success :-) Trying to pull image cp2k-gcc5... success :-) #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== Submodule path 'exts/dbcsr': checked out 'd622ca07c5224cfc18dae50ca57b556645c34096' CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md ========== 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 Dec 5 12:24:58 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58 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: 4747ff56644d0a416f9c889ebc7097206f2a01a2 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: d622ca07c5224cfc18dae50ca57b556645c34096 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitAuthorEmail: dmitry.ryndyk@tu-dresden.de CommitSubject: Update link in INSTALL.md --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/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-1.16.0/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-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/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-rc19 (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-2020-12-05_12-24-58/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 (0x00007ffdb6735000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fbcf1224000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fbcf1020000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fbcf0e01000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fbcf09ff000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fbcf07f8000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fbcee552000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fbcee1c9000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007fbcede98000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fbcedafa000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fbced8cb000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fbced6b3000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fbced2c2000) /lib64/ld-linux-x86-64.so.2 (0x00007fbcf532c000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fbcecee3000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fbcecca3000) -------------------------------------------------------------------------- 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-2020-12-05_12-24-58/test/UNIT/parallel_rng_types_unittest (1 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/UNIT/parallel_rng_types_unittest (1 of 255) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/test/UNIT/memory_utilities_unittest (2 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/UNIT/memory_utilities_unittest (2 of 255) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/test/UNIT/libcp2k_unittest (3 of 255) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/test/UNIT/grid_collocate_unittest (4 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-corr_dipm (5 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-gapw (6 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/UNIT/grid_collocate_unittest (4 of 255) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/UNIT/libcp2k_unittest (3 of 255) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rs-dhft (7 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sos-mp2-lr (8 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rpa-lr (9 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-lr (10 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-xastdp (11 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-negf (12 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-negf-fft (13 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa-axk (14 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa-rse (15 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-hirshfeld (16 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-embed (17 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pod (18 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-1 (19 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-2 (20 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 2.02 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.57 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.53 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.44 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.38 sec) HeH-cdft-3.inp 1.197176182557 OK ( 0.42 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-hirshfeld (16 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-3 (21 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144065 OK ( 7.78 sec) H2O-srLDAlrMP2.inp -14.953293495369534 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rs-dhft (7 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-diag (22 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753307 OK ( 15.11 sec) Cubic_RPA_RSE_H2.inp -1.174785704100757 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa-rse (15 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-1 (23 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661833 OK ( 13.91 sec) H2O-sos-mp2-lr.inp -16.861066997407882 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sos-mp2-lr (8 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-2 (24 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.77 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 25.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-corr_dipm (5 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-3 (25 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260485 OK ( 7.29 sec) H2O-mp2-gpw-lr.inp -16.964068900720935 OK ( 6.54 sec) H2O-ri-mp2-lr.inp -16.861821881789215 OK ( 8.94 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036546 OK ( 16.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-lr (10 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-4 (26 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556704 OK ( 10.31 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022134 OK ( 6.49 sec) H2O-rpa-axk-lr.inp -16.840956522840955 OK ( 20.34 sec) H2O-rpa-cubic-lr.inp -16.867724875646648 OK ( 11.64 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482757027 OK ( 4.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rpa-lr (9 of 255) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-5 (27 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 1.63 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 0.47 sec) H2O-32-xtb-ls-3.inp -92.315985244652211 OK ( 0.66 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.98 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.82 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 1.04 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.75 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 0.80 sec) H2O-xtb-tc2-1.inp -92.315984177511083 OK ( 0.83 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.77 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.42 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.52 sec) h2o_vib.inp 1465.675518 OK ( 3.73 sec) tmol.inp -41.908538858132403 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-4 (26 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-debug (28 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-negf li_chain.inp - OK ( 61.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-negf (12 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-strong (29 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 69.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-negf-fft (13 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-5 (30 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405788050 OK ( 37.94 sec) RPA_AXK_H2O_svd.inp -17.230359322892163 OK ( 37.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa-axk (14 of 255) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Pimd/regtest-1 (31 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.85 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 4.00 sec) H2O-field.inp - OK ( 8.47 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.03 sec) HF-field.inp -5.62817044142138 OK ( 2.27 sec) HF-field-gopt.inp -5.66007154421680 OK ( 0.77 sec) HF-field-debug.inp - OK ( 12.62 sec) HF-dfilter-debug.inp - OK ( 7.09 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.85 sec) HF-dfield.inp -5.66099020966660 OK ( 1.21 sec) HF-dfield-debug.inp - OK ( 7.26 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248325796 OK ( 1.55 sec) HF-loc-field-debug.inp - OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-2 (24 of 255) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Pimd/regtest-2 (32 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-3 NdF3.inp -16.30904020314351 OK ( 0.20 sec) h2o_rtp.inp -5.76549019124211 OK ( 7.59 sec) h2o_emd.inp -5.76683221354591 OK ( 3.63 sec) si8_wan.inp -14.36403406802527 OK ( 2.54 sec) si_kp.inp -14.75266668155261 OK ( 5.65 sec) tmol.inp -41.90853885813245 OK ( 0.90 sec) ch2o.inp -7.84456570305607 OK ( 0.28 sec) ch2o_print.inp -7.84456570305607 OK ( 0.38 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.26 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.85 sec) ch2o_loc.inp -13.55045387785831 OK ( 1.37 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.91 sec) si_print.inp -14.75266668154345 OK ( 5.26 sec) si_band.inp -14.75266668154345 OK ( 4.53 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.36 sec) graphite-stm.inp -7.91352193418851 OK ( 6.60 sec) si_dos.inp -14.75266668154345 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-3 (25 of 255) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-grad (33 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 0.92 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.39 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 4.22 sec) He2H-cdft-state-2a.inp 1.994632273677 OK ( 3.87 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 1.98 sec) He2H-mixed-cdft-1.inp -6.84813719546444 OK ( 1.23 sec) He2H-mixed-cdft-2.inp -7.90368523723922 OK ( 1.43 sec) He2H-mixed-cdft-3.inp -5.78009324692811 OK ( 1.14 sec) He2H-mixed-cdft-4.inp -6.73674733716295 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-5 (30 of 255) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-2 (34 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 48.72 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 50.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-3 (21 of 255) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-2 (35 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.41 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.51 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.54 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.90 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.60 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.49 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.35 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.26 sec) ch3br_atprop_nonbond.inp -11.78101985876918 OK ( 36.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-debug (28 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-2 (36 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715908 OK ( 14.27 sec) bn.inp -50.599959228811926 OK ( 18.29 sec) BNH2-sheet.inp -13.641848377424097 OK ( 14.40 sec) FH-chain.strong.inp -98.638850796748486 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-strong (29 of 255) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-3 (37 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.20 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.34 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.23 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.90 sec) tmol.inp -41.90853885813245 OK ( 0.65 sec) h2.inp -1.03458111733093 OK ( 0.37 sec) h2_kab.inp -0.99816595710836 OK ( 0.34 sec) h2o-md.inp -185.14802701162756 OK ( 14.21 sec) h2o_str.inp -5.76547341028038 OK ( 5.66 sec) h2o-atprop.inp -185.16704903779581 OK ( 16.45 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.58 sec) si_geo.inp -14.55678348978412 OK ( 3.54 sec) si_kp.inp -14.75431646565681 OK ( 49.59 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-1 (23 of 255) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-p-efield (38 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 13.45 sec) h2o_polar.inp 0.164538039002E+02 OK ( 18.01 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 9.24 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 12.31 sec) h2o_gga.inp 0.163373158129E+02 OK ( 38.23 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 43.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-1 (19 of 255) done in 137.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846675 OK ( 2.72 sec) He2-cdft-diag-1.inp -4.526329437291671 OK ( 3.16 sec) He2-cdft-diag-2.inp -4.526329530761015 OK ( 3.25 sec) He2-mixed-cdft-diag-1.inp 444.493157682012 OK ( 2.06 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.18 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 2.13 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 2.18 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 2.00 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 2.03 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112427903 OK ( 2.78 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417578050 OK ( 2.84 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790126039 OK ( 1.96 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521301 OK ( 16.97 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492836 OK ( 16.42 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422617 OK ( 20.62 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177066 OK ( 18.96 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401388 OK ( 10.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-diag (22 of 255) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-stress (39 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa (40 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918420 OK ( 9.12 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918415 OK ( 10.67 sec) CH3-BP-CAUCHY.inp -7.34857884918417 OK ( 10.58 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959334 OK ( 6.46 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 16.03 sec) H2O-ADMMP-OPTX.inp -16.84585714177492 OK ( 4.30 sec) O2-triplet-ADMMS.inp -31.32005439242580 OK ( 34.19 sec) MD-1.inp -8.05212222518287 OK ( 22.85 sec) H2-geo-ALL.inp -1.15560300364686 OK ( 17.83 sec) MD-2-ALL.inp -8.05318571872183 OK ( 18.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-gapw (6 of 255) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kg (41 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.29 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.59 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.39 sec) H2O-B3LYP-full-restart.inp - OK ( 1.31 sec) CO-PBE0.inp 519.471902 OK ( 7.99 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 18.77 sec) H2O-32-ot_solver.inp 500.422869 OK ( 25.08 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.18 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.82 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.44 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.34 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.69 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 25.36 sec) CH3-PBE-uks.inp 265.243341 OK ( 24.04 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.39 sec) Ar-HF-2p-SOC-os.inp 261.347682 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-xastdp (11 of 255) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ec (42 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212945 OK ( 18.02 sec) hellium-pbe-4A.inp -4.96152027219928 OK ( 36.64 sec) hellium-pbe-5A.inp -4.96149931117669 OK ( 28.38 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 20.96 sec) furane-pbe-4A.inp -80.83277823390671 OK ( 54.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pod (18 of 255) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-4 (43 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 39.39 sec) ice.inp -46.31849039724644 OK ( 12.95 sec) ice2.inp -46.30633640910417 OK ( 36.80 sec) Ru_geo.inp -7.01246011344470 OK ( 23.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/xTB/regtest-5 (27 of 255) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-8 (44 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 16.18 sec) ch2o_t2.inp 0.241502E+00 OK ( 23.14 sec) ch2o_t3.inp 0.182932E+00 OK ( 10.86 sec) ch2o_t4.inp 0.241502E+00 OK ( 8.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-3 (37 of 255) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-3 (45 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331226756E+02 OK ( 45.48 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 48.52 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 19.49 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 60.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-debug-2 (20 of 255) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-3 (46 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545766626E-01 OK ( 6.74 sec) H2O_stress_numdiag_mme.inp 7.69448737679E-02 OK ( 11.97 sec) H2_stress_num.inp -3.92969741191E+00 OK ( 20.01 sec) H2_stress_num_mme.inp -1.10026731231E+00 OK ( 13.20 sec) CH3_stress_an.inp 1.66383002235E+01 OK ( 16.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-stress (39 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-5 (47 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454203 OK ( 14.74 sec) H2O_grad_gpw.inp -16.990049467669870 OK ( 17.92 sec) H2_H2_no_freeHFX.inp -2.307711033963785 OK ( 10.14 sec) O2_dyn.inp -31.519148246527671 OK ( 10.61 sec) O2_dyn_mme.inp 0.50585576 OK ( 15.41 sec) CH_dyn_screen.inp -5.700371305107693 OK ( 13.72 sec) MOM_MP2_geoopt.inp -13.969021731011759 OK ( 14.79 sec) H2O_MD_mme.inp -17.056807611801197 OK ( 22.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-grad (33 of 255) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx (48 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 15.77 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110457 OK ( 19.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-3 (46 of 255) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-2 (49 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.44 sec) H2O-sl.inp -16.68704759379971 OK ( 1.95 sec) H2O-lsd-c.inp -16.68704759379978 OK ( 1.47 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 2.05 sec) H2O-lsd-c_ic.inp -16.68704759379978 OK ( 1.59 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-2 (49 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-7-1 (50 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385559856 OK ( 16.12 sec) H2O_H2_pbe_mp2.inp -18.317851247002686 OK ( 23.04 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814007 OK ( 8.79 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805930086 OK ( 66.31 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711903 OK ( 8.05 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558171 OK ( 7.91 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244853 OK ( 14.53 sec) H2O_H2_pbe_grid.inp -18.324624975505433 OK ( 15.40 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387277 OK ( 6.78 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378194 OK ( 6.71 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.57 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765732 OK ( 25.53 sec) H2O_H2_pbe_FAB.inp -18.382658543410702 OK ( 22.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-embed (17 of 255) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mom-2 (51 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375802 OK ( 10.56 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243646 OK ( 8.79 sec) RI_RPA_CH3.inp -7.415612316029153 OK ( 13.21 sec) RI_RPA_H2O_SYRK.inp -17.145691221375802 OK ( 10.70 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 4.44 sec) RI_RPA_H2O_minimax.inp -17.145691263471004 OK ( 10.36 sec) RI_RPA_H2O_PBE0.inp -17.122863632433322 OK ( 11.75 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055305 OK ( 14.21 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747327 OK ( 4.92 sec) RI_RPA_H2O_svd.inp -17.145632690184605 OK ( 9.83 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844684 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-rpa (40 of 255) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw (52 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kg H2_MD.inp -3.154884548792237 OK ( 14.87 sec) H2_MD-2.inp -3.154887184340276 OK ( 11.98 sec) H2_MD-3.inp -2.128219670618688 OK ( 8.08 sec) H2-libxc.inp -3.045353063882914 OK ( 0.69 sec) H2-libxc-ot.inp -3.045353063674080 OK ( 2.66 sec) H2-libxc-diag.inp -3.045353063886820 OK ( 1.46 sec) geo-phase-1.inp -2.229629394748759 OK ( 18.77 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444309 OK ( 0.93 sec) H2_KG-2.inp -3.226998435419263 OK ( 3.87 sec) H2_H2O-xcLC.inp -18.143825548681097 OK ( 1.30 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 1.24 sec) H2_H2O-xcPW86.inp -18.143043341041935 OK ( 1.35 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 1.60 sec) H2_H2O-xcT92.inp -18.143724635395209 OK ( 1.39 sec) H2_H2O_ks.inp -18.130229623675493 OK ( 3.94 sec) H2_H2O_lsks.inp -18.130225855669277 OK ( 3.23 sec) H2-none.inp -3.359679563015004 OK ( 2.12 sec) H2_H2O-vdW.inp -18.149003391709474 OK ( 1.55 sec) H2_H2O-lri.inp 0.00011458 OK ( 8.19 sec) H2_H2O-kglri.inp -18.315742998661552 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kg (41 of 255) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rel (53 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153619 OK ( 1.49 sec) H2_H2O_ec.inp -18.464108628179225 OK ( 3.92 sec) H2_H2O_ecprim.inp -18.407102543305903 OK ( 3.10 sec) 2H2O_ecmao.inp -34.083890171069768 OK ( 13.24 sec) 2H2O_ecmao2.inp -34.502458683175355 OK ( 63.04 sec) H2O_ec.inp -17.262953794247274 OK ( 2.46 sec) HF_ec_dipole.inp -24.891706036834925 OK ( 7.12 sec) HF_ec_field.inp -24.890870603139021 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ec (42 of 255) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-qps (54 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328594 OK ( 1.90 sec) H2O_pao_exp.inp -17.202700832967739 OK ( 9.69 sec) H2O_pao_fock.inp -17.202700809208068 OK ( 20.21 sec) H2O_pao_rotinv.inp -17.202692126981201 OK ( 46.70 sec) H2O_pao_eq_prim.inp -17.202700829854223 OK ( 0.86 sec) H2O_pao_gth.inp -17.202684748187146 OK ( 19.46 sec) H2O_pao_exp_cluster.inp -17.202700830166599 OK ( 0.94 sec) H2O_pao_exp_cluster_sp.inp -17.202700392187978 OK ( 0.88 sec) H2O_pao_exp_sp.inp -17.202700876745268 OK ( 0.70 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.39 sec) H2O_pao_exp_hybrid.inp -17.202700830086549 OK ( 3.70 sec) H2O_pao_fock_hybrid.inp -17.202700806801026 OK ( 5.99 sec) H2O_pao_rotinv_hybrid.inp -17.202694072026421 OK ( 16.40 sec) H2O_pao_gth_hybrid.inp -17.202681595947006 OK ( 2.48 sec) H2O_ref2.inp -17.202822380855970 OK ( 1.65 sec) H2O_pao_rotinv_restart.inp -17.202811347273084 OK ( 1.58 sec) H2O_pao_check_grad.inp - OK ( 8.38 sec) H2O_pao_mixing.inp -17.204697953018172 OK ( 14.75 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-2 (35 of 255) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-1 (55 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861177 OK ( 2.89 sec) H2O-field-gopt-lsd.inp -16.84348812829930 OK ( 5.73 sec) H2O-field.inp -15.90320150373303 OK ( 0.78 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 1.34 sec) HF-field.inp -24.70767796237127 OK ( 6.57 sec) HF-field-gopt.inp -24.70292863029023 OK ( 18.61 sec) HF-field-debug.inp - OK ( 33.94 sec) HF-dfilter-debug.inp - OK ( 16.90 sec) HF-dfield-gopt.inp -24.70417205608727 OK ( 12.65 sec) HF-dfield.inp -24.70404339826424 OK ( 6.40 sec) HF-dfield-debug.inp - OK ( 27.13 sec) HF-loc-field.inp -24.70412191165758 OK ( 6.46 sec) HF-loc-field-gopt.inp -24.72100063320924 OK ( 20.53 sec) HF-loc-field-debug.inp - OK ( 15.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-p-efield (38 of 255) done in 181.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 28.77 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 24.72 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 39.22 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 25.48 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 29.18 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 24.70 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 17.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-2 (36 of 255) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-1 (56 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-3 (57 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564019 OK ( 4.89 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855223 OK ( 6.04 sec) evGW_H2O_PBE.inp -17.052437673830131 OK ( 5.93 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859590944 OK ( 8.42 sec) evGW_OH_PBE.inp -16.414920515687253 OK ( 9.46 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185098304 OK ( 5.06 sec) G0W0_H2O_PBE_periodic.inp -17.144843116446527 OK ( 10.58 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.90 sec) evGW_OH_PBE_svd.inp -16.452864482252000 OK ( 9.20 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671465225 OK ( 4.60 sec) scGW0_H2O_PBE.inp -17.118441200805208 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw (52 of 255) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-slab (58 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 16.26 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606791 OK ( 18.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-1 (55 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-pseudo (59 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.89 sec) hcn_ts_r.inp 0.0841824084 OK ( 4.86 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.44 sec) hcn_ts_fix_e.inp -0.0641024038 OK ( 9.60 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.35 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.09 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.08 sec) hcn_md.inp -16.50121471895426 OK ( 5.61 sec) hcn_meta_coord.inp -16.65113632013777 OK ( 6.47 sec) hcn_meta_chaincoord.inp -16.64019903493675 OK ( 6.47 sec) hcn_meta_chaincoord_kind.inp -16.64019903493666 OK ( 6.83 sec) H2O_meta_pop.inp -17.15519753326412 OK ( 6.99 sec) H2O_meta_langevin.inp -17.16840568610792 OK ( 8.14 sec) Au13ico_mtd.inp -433.32355790139371 OK ( 24.66 sec) Au12_rmsd_AB_mtd.inp -397.79481882170387 OK ( 16.65 sec) Au12_rmsd_A_mtd.inp -397.77606915973649 OK ( 16.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-3 (45 of 255) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-scc (60 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.26 sec) H2O-6.inp -17.14603641519600 OK ( 0.46 sec) H2-geo-1.inp -0.58531808518398 OK ( 0.87 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.54 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.11 sec) H2-geo-4.inp -1.09108573600828 OK ( 6.86 sec) H2-geo-5.inp -1.15154865140327 OK ( 15.66 sec) Cu.inp -64.51883502594868 OK ( 1.68 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.41 sec) H2O-debug-2.inp -16.00183627257295 OK ( 1.34 sec) H2O-debug-3.inp -15.74262975093199 OK ( 1.06 sec) H2O-debug-4.inp -15.74262975093199 OK ( 1.15 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 6.76 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 14.66 sec) H2O-debug-7.inp -34.01122049555198 OK ( 12.91 sec) C2H4-meta.inp -14.34735860769568 OK ( 1.30 sec) test-pdb.inp -115.77996962551741 OK ( 3.60 sec) H2O+SC.inp - OK ( 2.33 sec) spin_restraint.inp -4.63868802466491 OK ( 2.97 sec) H2O-meta_g.inp -17.16168353866055 OK ( 5.09 sec) H2O-meta_hydro.inp -77.65379785769233 OK ( 5.34 sec) H2O-7.inp -17.14737299451037 OK ( 1.77 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 1.56 sec) H2O_wavelet_free2.inp -16.58217277110834 OK ( 1.57 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 1.24 sec) NO2-EFG-1.inp 0.2895206349757178E+00 OK ( 1.04 sec) H2O-8.inp -16.99998002341155 OK ( 1.16 sec) H2O-9.inp -17.16151288984269 OK ( 6.25 sec) H.inp -0.40345508311902 OK ( 1.05 sec) basis_none_1.inp -17.10569678759880 OK ( 14.76 sec) basis_none_2.inp -17.11076726695855 OK ( 11.53 sec) cell-1.inp -21.0495583581 OK ( 1.04 sec) cell-2.inp -21.0496558677 OK ( 0.87 sec) He3_multi_ddapc.inp -7.33496693768211 OK ( 1.57 sec) N.inp -9.66927782045864 OK ( 0.62 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.66 sec) h2o-otdiag.inp -17.09951347030526 OK ( 2.31 sec) h2o-diag.inp -16.10105776251674 OK ( 0.45 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 1.03 sec) h2o-otdiag-lsd.inp -12.43939517338311 OK ( 2.58 sec) H2O-extpot.inp -17.140002715569420 OK ( 5.95 sec) H-extpot.inp 0.367583149161672 OK ( 2.53 sec) H2O-analytic_vee.inp -17.165089831920163 OK ( 7.72 sec) H2O-read_cube.inp -17.165069594404379 OK ( 3.26 sec) 2H2O_meta_welltemp.inp -34.16302155139743 OK ( 3.24 sec) ND3_meta_welltemp.inp -11.80921591725144 OK ( 1.59 sec) H2O-gapw.inp -17.13880431623731 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-4 (43 of 255) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-scc-2 (61 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-3 cc1.inp -45.38964266770490 OK ( 42.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-3 (57 of 255) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-debug (62 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.63 sec) si8_broy_stm.inp -30.92831595126398 OK ( 5.28 sec) si8_broy_wc.inp 1902.3467506722 OK ( 3.54 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 4.20 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.14 sec) si8_broy_dav_t300.inp -30.97124289407431 OK ( 5.25 sec) si8_broy_dav_t300_r.inp -31.06536104796904 OK ( 8.04 sec) si8_broy_dav_t5000_r.inp -31.15851463957044 OK ( 5.32 sec) si8_broy_dav_t300_lsd.inp -30.97300207097222 OK ( 9.88 sec) si8_broy_std_md.inp -31.06548770703472 OK ( 14.23 sec) si8_broy_dav_md.inp -31.07283550686742 OK ( 13.77 sec) si8_broy_davsparse_md.inp -31.06607603274026 OK ( 13.30 sec) si8_broy_ch.inp -30.95911274385507 OK ( 10.42 sec) mao_1.inp -34.30168601758682 OK ( 12.96 sec) mao_2.inp -34.30168601758685 OK ( 12.78 sec) mao_3.inp -34.30168601758683 OK ( 12.94 sec) mao_4.inp -16.76483187199731 OK ( 13.37 sec) mao_5.inp -17.15424637321076 OK ( 3.73 sec) local_energy.inp -34.30165995965527 OK ( 4.22 sec) local_stress.inp -31.06560242697203 OK ( 16.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-8 (44 of 255) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-3 (63 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.30 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.28 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.48 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-debug (62 of 255) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot (64 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 5.04 sec) si8_kerker.inp -31.15224294859109 OK ( 5.34 sec) si8_pulay.inp -31.16058546019707 OK ( 5.16 sec) si8_broy.inp -31.14863007620930 OK ( 5.00 sec) si8_pulay_md.inp -31.16148751713597 OK ( 20.45 sec) si8_pulay_skip.inp -31.16145405092681 OK ( 9.90 sec) si8_pulay_reduce.inp -31.16058546019731 OK ( 5.27 sec) si8_pulay_restore.inp -31.16058546019680 OK ( 5.38 sec) si8_pulay_inverse.inp -31.16058546019677 OK ( 5.18 sec) si8_pulay_inv_dbcsr.inp -31.16058546019588 OK ( 5.41 sec) si8_pulay_off.inp -33.01431207828087 OK ( 5.10 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986714 OK ( 5.06 sec) si8_pulay_mocubes.inp -31.16058546019790 OK ( 5.07 sec) si7c_kerker_test4.inp -32.89092890929133 OK ( 5.77 sec) si7c_kerker_test4_nopmix.inp -32.96309487122826 OK ( 5.67 sec) si7c_pulay_gapw.inp -32.83710556026512 OK ( 7.61 sec) si7c_broy_gapw.inp -32.76991775845801 OK ( 8.73 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208414 OK ( 10.25 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738997 OK ( 1.94 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873954 OK ( 11.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-5 (47 of 255) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-1 (65 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rel h2o-1.inp -75.93975427734523 OK ( 5.80 sec) h2o-2.inp -75.93978939363274 OK ( 5.56 sec) h2o-3.inp -75.94409355471068 OK ( 20.91 sec) h2o-4.inp -75.95928404073432 OK ( 21.87 sec) h2o-5.inp -75.51398967228737 OK ( 20.48 sec) Hg_rel.inp -19596.66535599388590 OK ( 24.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rel (53 of 255) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-1 (66 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 44.21 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.04 sec) w512_pint_nose.inp 9.5780711530210390 OK ( 2.71 sec) w512_pint_gle.inp -3.5646497002022417 OK ( 3.73 sec) w512_pint_pile.inp 3.1079980573540329 OK ( 5.69 sec) w512_pint_piglet.inp 218.99114652708681 OK ( 35.13 sec) w512_pint_qtb_fp0.inp 3.1097152626528053 OK ( 6.30 sec) w512_pint_qtb_fp1.inp 3.1102704018028744 OK ( 6.56 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050727 OK ( 7.52 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.78 sec) he32_density.inp -2.1415575929544185E-005 OK ( 6.24 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.43 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.21 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.16 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 27.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Pimd/regtest-2 (32 of 255) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-3 (67 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089176 OK ( 1.88 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 2.14 sec) H2O-hfx-3.inp -75.90339016479497 OK ( 2.21 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.53 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.71 sec) H2O_pw.inp -3.7204188635 OK ( 4.72 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.77 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.42 sec) 4H2O-disk.inp -301.75610704462269 OK ( 6.90 sec) 4H2O-mix-disk-ram.inp -301.75610704462196 OK ( 6.78 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462264 OK ( 16.85 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 18.99 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 12.26 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 12.56 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.55 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.79 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.39 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 5.65 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.47 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx (48 of 255) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-3 (68 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 21.68 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 21.89 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 29.31 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 35.51 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 31.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mom-2 (51 of 255) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-opt (69 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.44 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.45 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.45 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.57 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.67 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.58 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.97 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.52 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.41 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.44 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.09 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.17 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.00 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.04 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.01 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.53 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.60 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.65 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.49 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.66 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.60 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.06 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.51 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.47 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.65 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.60 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.59 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.78 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.82 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.04 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.84 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.73 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.78 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.68 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.55 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.62 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.88 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.77 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.48 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.99 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.11 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.41 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.43 sec) UO2-4x4x4-core-shell-debug.inp 0.000013749041 OK ( 2.70 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.25 sec) UO2-4x4x4-autofit.inp -948.240950200214684 OK ( 1.62 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.19 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.39 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.21 sec) UO2-2x2x2-coord-3.inp -77.461096471996441 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-7-1 (50 of 255) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-block (70 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 47.84 sec) Ar_2.inp -1055.79170847235105 OK ( 3.39 sec) Ar_3.inp -1055.30526447111288 OK ( 3.20 sec) Al_1_4.inp -8.27931596226237 OK ( 33.46 sec) H_sym.inp - OK ( 1.52 sec) cc1.inp -45.64761389790371 OK ( 38.07 sec) cc2.inp -46.03625569798427 OK ( 39.71 sec) C_bs.inp -11.26359819446582 OK ( 3.57 sec) C_band1.inp -45.08915810850814 OK ( 13.56 sec) C_band2.inp -45.08915810850814 OK ( 13.22 sec) C_band3.inp -45.08903830921233 OK ( 17.51 sec) ccn1.inp 12.8455 OK ( 10.67 sec) ccn2.inp 12.8456 OK ( 15.40 sec) ccn3.inp 3.7586 OK ( 6.01 sec) ccn4.inp 3.7586 OK ( 9.27 sec) cc2_lri.inp -55.63725191377226 OK ( 20.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-2 (34 of 255) done in 284.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ls-rtp (71 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.19 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.30 sec) h2o_pint_qs_nve.inp -17.137404051037056 OK ( 12.15 sec) h2o_pint_qs_nose.inp -17.129537082566564 OK ( 11.75 sec) h2o_pint_qs_nose_restart.inp -17.129536882619789 OK ( 11.61 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.17 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.19 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.20 sec) he32_only.inp -2.1415575929544185E-005 OK ( 51.88 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 51.26 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.76 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 50.34 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 47.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Pimd/regtest-1 (31 of 255) done in 324.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest-force-mixing (72 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295866 OK ( 10.61 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158592 OK ( 31.56 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.24 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 4.36 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 32.48 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257195 OK ( 42.45 sec) O2-triplett-ADMMS.inp -31.21968910743005 OK ( 7.91 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-qps (54 of 255) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-xc (73 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.72 sec) NO2_lsd.inp -41.80953286582680 OK ( 2.41 sec) Ar-2.inp -21.04944231395038 OK ( 0.84 sec) Ar-3.inp -21.04610871679216 OK ( 0.57 sec) H2O_tddfpt.inp - OK ( 2.60 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 8.12 sec) Ar-4.inp -21.02354170107168 OK ( 1.41 sec) Ar-5.inp -20.99356122927983 OK ( 0.63 sec) pyridine.inp -57.88808976772958 OK ( 1.78 sec) Ar-12.inp -20.98454527375588 OK ( 0.17 sec) Ar-6.inp -63.10192148105104 OK ( 0.47 sec) Ar-7.inp -63.10192148105123 OK ( 0.48 sec) Ar-8.inp -63.10192148105122 OK ( 0.50 sec) Ar-9.inp -63.29915444324044 OK ( 0.89 sec) Ar-10.inp -63.29916456439261 OK ( 0.72 sec) Ar-11.inp -63.29916456439262 OK ( 0.73 sec) Ar-13.inp -21.19887770475324 OK ( 2.04 sec) K2.inp -0.37652979317666 OK ( 1.66 sec) H2.inp -1.06345574964566 OK ( 0.36 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.82 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.77 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.65 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.65 sec) H2-inpp.inp - OK ( 0.52 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.57 sec) core_pp_1.inp -17.06757316686468 OK ( 0.34 sec) core_pp_2.inp -16.52445511182569 OK ( 0.54 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.65 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.39 sec) H2O-none.inp -17.64549062000247 OK ( 0.27 sec) H2O-noheader.inp -17.64549062000247 OK ( 0.27 sec) h4.t1.inp -2.09271001057910 OK ( 0.47 sec) h4.t2.inp -1.16908577343932 OK ( 0.66 sec) h4.t3.inp -2.02728809228925 OK ( 0.64 sec) h4.t4.inp 2.20545334174377 OK ( 0.59 sec) h4.t5.inp -2.09271001057910 OK ( 0.46 sec) h2.t1.inp -1.13667556232085 OK ( 5.56 sec) h2.t2.inp -1.13667556232086 OK ( 5.45 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 23.84 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.98 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.90 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.83 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.88 sec) Ne_debug.inp -34.33457110264354 OK ( 2.91 sec) ghost_md.inp 0.00000000000000 OK ( 2.56 sec) hf.inp -19.51410572391992 OK ( 0.23 sec) He_PBE.inp -1.14398524502662 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-1 (65 of 255) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-wfn-fitting (74 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.75 sec) H+.TI.inp 0.01842623370778 OK ( 0.74 sec) He2H-.inp -0.64219584509867 OK ( 0.56 sec) H+-bloechl.inp 0.01842328533413 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719357 OK ( 0.88 sec) He2H-bloechl.inp -0.33998448719735 OK ( 0.44 sec) H2O-bloechl.inp -17.15579833529079 OK ( 3.09 sec) H2O-bloechl-Spl.inp -17.15578542650809 OK ( 3.14 sec) H2O-bloechl-restraint.inp -17.14839328267405 OK ( 3.73 sec) CN.inp 0.751382 OK ( 0.55 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.30 sec) 2H2O_bsse.inp -0.000221 OK ( 1.32 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.07 sec) 3H2O_bsse.inp -1.271011 OK ( 2.60 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.75 sec) OH-H2O-bsse.inp -0.112213 OK ( 7.04 sec) H2O-langevin-1.inp -17.14549194468276 OK ( 1.34 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 1.06 sec) H2O-ref-1.inp -17.14023455320291 OK ( 1.63 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.88 sec) H2O-ata.inp -17.14619644944920 OK ( 1.14 sec) CN-lowdin.inp 1.000000 OK ( 0.57 sec) H-ROKS.inp -0.47437344093798 OK ( 0.82 sec) N-ROKS.inp -9.72861898224379 OK ( 0.92 sec) O2-ROKS.inp -31.86289250218331 OK ( 3.51 sec) H+solv1.inp -0.10460403923654 OK ( 2.10 sec) H2O-solv.inp -14.76967241543182 OK ( 2.98 sec) H2O-solv2.inp -14.76967241543182 OK ( 2.41 sec) H2O-xc_none.inp -13.34544293762798 OK ( 2.08 sec) dynamics.inp -15.53408184296165 OK ( 0.44 sec) CH3OH.inp - OK ( 0.58 sec) rsgrid-dist-2.inp -17.15330028606845 OK ( 2.38 sec) rsgrid-dist-3.inp -16.47649111001148 OK ( 2.26 sec) dynamics-2.inp -17.19699427513595 OK ( 2.75 sec) ghost_overlap.inp -17.10554013359476 OK ( 1.83 sec) ghost_overlap_vdw.inp -17.10561530430206 OK ( 2.07 sec) NO2-mulliken.inp 1.000000 OK ( 2.94 sec) NO2-lowdin.inp 1.000000 OK ( 3.11 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.97 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242796 OK ( 6.90 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577839 OK ( 13.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-3 (63 of 255) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt (75 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672483 OK ( 40.40 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 27.65 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 15.26 sec) H2O_dbl_cstr_otcg.inp -17.21985837788872 OK ( 18.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-1 (66 of 255) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-stda (76 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.59 sec) C2H4.inp -13.40449179131765 OK ( 2.42 sec) He2_ddapc_constraint.inp -5.12409717641074 OK ( 2.75 sec) He2_ddapc_constraint-2.inp -45.93916606328105 OK ( 2.64 sec) He2_ddapc_constraint-3.inp -6.83736408114444 OK ( 3.61 sec) He2_none.inp -5.14307655580264 OK ( 1.40 sec) He2_none_full_all.inp -5.14633419449003 OK ( 2.81 sec) He2_none_full_single.inp -5.14635296460562 OK ( 2.86 sec) He2_none_full_inverse.inp -5.14635321500022 OK ( 2.99 sec) He2_lumos.inp - OK ( 7.28 sec) H2O-geo-ot-evals.inp -16.79779859561365 OK ( 1.27 sec) H2O-geo-ot-mols.inp -33.56384349082533 OK ( 2.65 sec) H2O-geo-ot-pdos.inp -17.11010057083344 OK ( 4.44 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 3.76 sec) H2O-geo-pdos_comp.inp -17.11090886166313 OK ( 5.73 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 7.01 sec) H2O-geo-pdos_comp_list.inp -17.11090886166313 OK ( 5.71 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 4.20 sec) sic_ddapc_rt.inp -13.49756236388206 OK ( 1.40 sec) He2_ddapc_constraint-4.inp -5.11306984458325 OK ( 2.77 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 13.68 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115973 OK ( 6.71 sec) sic_energy.inp -16.68885651353141 OK ( 0.62 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.85 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.25 sec) He_a_xz.inp -2.79892418663801 OK ( 0.23 sec) He_a_yz.inp -2.79892418663801 OK ( 0.34 sec) He_a_xy.inp -2.79892418663801 OK ( 0.26 sec) He_a_x.inp -2.79892988624923 OK ( 0.25 sec) He_a_y.inp -2.79892988624922 OK ( 0.27 sec) He_a_z.inp -2.79892988624922 OK ( 0.26 sec) H2O-geo-dos-1.inp -17.11090886164515 OK ( 3.82 sec) H2O-geo-dos-2.inp -17.11090886164517 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot (64 of 255) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-libxc (77 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 5.10 sec) wfn_mix_1.inp -16.04727317023087 OK ( 2.12 sec) wfn_mix_2.inp -17.19408422718476 OK ( 8.67 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.92 sec) wfn_mix_loc-1.inp -16.86459883778851 OK ( 3.76 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.45 sec) wfn_mix_loc_mark-1.inp -16.75084004876595 OK ( 2.74 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 7.44 sec) H2O-delta-01.inp -16.81088193411482 OK ( 16.08 sec) H2O-delta-02.inp -17.17819891050897 OK ( 7.27 sec) H2O-delta-03.inp -16.81088185881682 OK ( 15.16 sec) H2O-delta-04.inp -17.17819854564583 OK ( 7.41 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 8.21 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-3 (67 of 255) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-2 (78 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418979 OK ( 14.29 sec) H2-block-02.inp -5.92585104418979 OK ( 14.40 sec) H2-block-03.inp -5.92585104418979 OK ( 14.42 sec) H2-block-04.inp -5.92585104418979 OK ( 14.47 sec) H2-block-05.inp -6.05772455352326 OK ( 3.81 sec) H2-block-06.inp -5.79943194410651 OK ( 31.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-block (70 of 255) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-1 (79 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.45 sec) geo_opt_cg_2pnt.inp -35.282422123859760 OK ( 0.52 sec) geo_opt_cg_fit.inp -35.282422125840050 OK ( 1.09 sec) geo_opt_cg_gold.inp -35.282422125930829 OK ( 1.02 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.30 sec) cell_opt_direct_bfgs.inp -35.644084205321569 OK ( 0.84 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 1.05 sec) cell_opt_direct_cg_gold.inp -35.644084195146981 OK ( 3.25 sec) cell_opt_direct_lbfgs.inp -35.644084204208276 OK ( 0.58 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653827 OK ( 3.80 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152073454 OK ( 2.21 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939464 OK ( 4.60 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205265059 OK ( 4.22 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084186096464 OK ( 1.39 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 0.61 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241901 OK ( 0.64 sec) cs_geo_opt_cg_fit.inp -34.165775838192275 OK ( 1.72 sec) cs_geo_opt_cg_gold.inp -34.165775835825727 OK ( 1.52 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.28 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.87 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049006 OK ( 0.82 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578768 OK ( 2.96 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212142 OK ( 0.41 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 1.91 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702817298 OK ( 1.31 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859432883 OK ( 2.58 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866121300 OK ( 2.04 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395808647707 OK ( 1.33 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266213 OK ( 0.56 sec) cell_sym_cubic.inp -129.122479142455944 OK ( 3.12 sec) cell_sym_hexagonal.inp -129.052065317932062 OK ( 3.40 sec) cell_sym_monoclinic.inp -129.286370216235127 OK ( 3.46 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702806613 OK ( 3.05 sec) cell_sym_none.inp -129.286370346540082 OK ( 3.43 sec) cell_sym_orthorhombic.inp -129.286369452791206 OK ( 3.07 sec) cell_sym_rhombohedral.inp -129.034371050823466 OK ( 2.53 sec) cell_sym_tetragonal_ab.inp -129.236924440672027 OK ( 2.73 sec) cell_sym_tetragonal_ac.inp -129.221951273422320 OK ( 2.27 sec) cell_sym_tetragonal_bc.inp -129.123186086824859 OK ( 2.74 sec) cell_sym_tetragonal.inp -129.236924426723732 OK ( 2.96 sec) cell_sym_triclinic.inp -129.286370300586867 OK ( 3.43 sec) cell_opt_constraint_none.inp -1210.562919201407567 OK ( 1.77 sec) cell_opt_constraint_xy.inp -1210.460826328682742 OK ( 2.24 sec) cell_opt_constraint_z.inp -1210.524637046888301 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-opt (69 of 255) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-2 (80 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.77 sec) base2.inp -4.08611630192434 OK ( 3.86 sec) base3.inp -4.08519715577319 OK ( 7.99 sec) str1.inp -4.08612900850098 OK ( 9.75 sec) str2.inp -32.67544573650540 OK ( 54.27 sec) str3.inp -4.08521550626912 OK ( 52.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-scc-2 (61 of 255) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-12 (81 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 30.22 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 30.10 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 31.02 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 31.94 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 30.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-slab (58 of 255) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lvlshift (82 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903486 OK ( 7.88 sec) argon06.inp -85.18920856558509 OK ( 4.39 sec) argon07.inp -85.02497817794047 OK ( 9.94 sec) argon08.inp -85.02306261372539 OK ( 9.96 sec) argon09.inp -85.02787775598838 OK ( 4.97 sec) argon10.inp -85.02786470427141 OK ( 5.69 sec) argon11.inp -84.67837136855275 OK ( 9.61 sec) argon12.inp -84.67843111945176 OK ( 12.85 sec) argon13.inp -84.81673425602935 OK ( 6.33 sec) argon14.inp -84.69943317947229 OK ( 3.74 sec) argon-beef.inp -42.46387625350556 OK ( 14.85 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.54 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.64 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.85 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-3 (68 of 255) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-plus_u (83 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 16.01 sec) 3H2_PBE.inp -0.79527067237614 OK ( 25.47 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 16.09 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 26.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-xc (73 of 255) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-3 (84 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.24 sec) ch2o-2.inp -5.75087368892706 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.44 sec) H+.inp 0.23499952945092 OK ( 0.78 sec) ch2o-4.inp -5.75087369849491 OK ( 0.36 sec) ch2o-5.inp -5.75463063389097 OK ( 1.09 sec) ch2o.inp -5.75087391751537 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754636 OK ( 0.12 sec) co.inp -5.04980895105759 OK ( 0.06 sec) h2o-1.inp -130.55701160134765 OK ( 3.40 sec) h2o-2.inp -130.54671457542989 OK ( 2.67 sec) h2o-3.inp -130.53135445145841 OK ( 3.37 sec) h2o-4.inp -130.55701202522678 OK ( 3.62 sec) h2o.inp -130.41378131485675 OK ( 1.50 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.82 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.19 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.19 sec) h2o-5.inp -130.55701160134765 OK ( 4.03 sec) test-lsd.inp -5.75878702495212 OK ( 0.71 sec) fa_atprop.inp -5.75463073188988 OK ( 0.25 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.16 sec) h2o_atprop.inp -130.55609411129305 OK ( 10.90 sec) h2o_md.inp -130.43511524968491 OK ( 7.02 sec) h2o_emd.inp -4.06522754234820 OK ( 2.73 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.91 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.49 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.44 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.02 sec) h2o_disp1.inp -130.41378131485675 OK ( 2.29 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.02 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.38 sec) h2o-6.inp -131.25337252595827 OK ( 11.12 sec) h2o-7.inp -131.26536755467666 OK ( 11.08 sec) h2o-atprop1.inp -130.77763634728404 OK ( 13.49 sec) h2o-atprop2.inp -131.68099550861831 OK ( 13.38 sec) h2o-atprop3.inp -131.33465894123006 OK ( 9.02 sec) c_kp1.inp -13.76936383448729 OK ( 11.66 sec) c_kp2.inp -13.76786043591554 OK ( 10.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-scc (60 of 255) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-4 (85 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055965 OK ( 4.79 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 3.33 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.79 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.81 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.90 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.83 sec) H2O-ls-emd-scf-restart.inp -17.08906866055964 OK ( 1.22 sec) H2O-ls-emd-mcweeny.inp -17.08906866055955 OK ( 4.29 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336574 OK ( 1.38 sec) emd-KG.inp -18.11820168769542 OK ( 2.59 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 2.37 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 2.55 sec) H2O-ls-emd-mixing.inp -17.08894042536691 OK ( 7.87 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 71.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ls-rtp (71 of 255) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-1 (86 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.33 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.07 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.45 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.93 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.20 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.51 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.71 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.63 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.73 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.40 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.37 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt (75 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw-ic-model (87 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw-ic-model (87 of 255) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-md (88 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 102.67 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest-force-mixing (72 of 255) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-1 (89 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-1 c_1.inp -45.10384660417699 OK ( 13.06 sec) c_2.inp -45.68042106170513 OK ( 25.54 sec) c_3.inp -45.66762356227652 OK ( 14.95 sec) c_4.inp -45.66762356227652 OK ( 16.85 sec) c_5.inp -46.02680478899998 OK ( 9.83 sec) c_6.inp -45.65758013574235 OK ( 10.08 sec) c_gapw.inp -302.06260708591509 OK ( 18.57 sec) c_gapwxc.inp -45.66746891470729 OK ( 18.40 sec) cn_1.inp -49.27303752712904 OK ( 21.64 sec) c_dos.inp -45.65699752126594 OK ( 69.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kp-1 (56 of 255) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-mp2 (90 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 22.78 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 14.63 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 14.83 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 5.43 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 4.23 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 22.43 sec) O-B97-q6.inp 30.4819187968 OK ( 20.39 sec) O-PBE0-q6.inp 2055.4452909363 OK ( 44.53 sec) O_KG.inp 0.9385716530E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.16 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.49 sec) C_nlcc_3.inp 21.5232942740 OK ( 7.03 sec) C_nlcc_4.inp 1463.9149126760 OK ( 42.54 sec) upf1.inp -5.352864657647 OK ( 0.84 sec) upf2.inp -5.363886120382 OK ( 0.77 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.14 sec) ecp3.inp -14.882766372377 OK ( 0.11 sec) C_basis1.inp -37.747721651890 OK ( 0.28 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.35 sec) C_grb.inp -5.360945665362 OK ( 0.81 sec) Li_NLCC.inp 0.5527955347 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-pseudo (59 of 255) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-2 (91 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 6.54 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 16.52 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.35 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.25 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.38 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.52 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.67 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.94 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.75 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.67 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.06 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.16 sec) water_xTB.inp 0.185374E+00 OK ( 11.08 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-tddfpt-stda (76 of 255) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nonortho (92 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887046 OK ( 29.80 sec) H2O_mixed_periodic_planar.inp -17.23057683721702 OK ( 33.09 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 20.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-2 (78 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-4 (93 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.37 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.49 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 0.94 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.64 sec) acn-3.inp - OK ( 0.92 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.21 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.23 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.76 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.45 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.93 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 1.07 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.54 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.33 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.52 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.19 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.43 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.40 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.51 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.78 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.85 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.62 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.76 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.61 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.61 sec) interface.inp -0.582242994901E+00 OK ( 0.13 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.52 sec) mfi_geo2.inp 0.0119785072 OK ( 1.44 sec) mfi_geo3.inp 0.0000039863 OK ( 1.76 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.94 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.89 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.89 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.84 sec) argon_opt_cell.inp -0.1961398101 OK ( 9.34 sec) argon_opt_cell_ks.inp -0.1951725633 OK ( 6.84 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.33 sec) Si_tersoff.inp -4.9278652447 OK ( 2.13 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.63 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.59 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-12 (81 of 255) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest (94 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314649 OK ( 0.38 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 5.83 sec) H2O-qmmm-gauss-2.inp -16.86188849952111 OK ( 0.89 sec) H2O-qmmm-gauss-3.inp -16.83342020737270 OK ( 1.18 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.17 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 1.18 sec) H2O-qmmm-gauss-6.inp -16.78375982393569 OK ( 0.87 sec) H2O-qmmm-gauss-7.inp -16.89896479548617 OK ( 0.83 sec) H2O-qmmm-gauss-8.inp -16.87501328403020 OK ( 0.77 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.64 sec) H2O-qmmm-gauss-10.inp -16.76034008277713 OK ( 0.51 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.22 sec) H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 0.80 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 1.71 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.54 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.71 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.84 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.70 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.84 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.54 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.63 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 17.54 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357933 OK ( 26.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-1 (79 of 255) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-7-2 (95 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.09 sec) Ag.inp -5315.691187428845 OK ( 0.48 sec) Al.inp -242.815232497779 OK ( 0.29 sec) Am.inp -30427.792798441707 OK ( 0.51 sec) Ar.inp -526.694446799817 OK ( 0.27 sec) As.inp -2260.822276847645 OK ( 0.37 sec) At.inp -21838.167125322645 OK ( 0.07 sec) Au.inp -19017.203789898136 OK ( 0.15 sec) Ba.inp -8135.267022793002 OK ( 0.20 sec) Be.inp -12.028666750855 OK ( 0.07 sec) Bi.inp -21538.492056252424 OK ( 0.74 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137122 OK ( 0.27 sec) Br.inp -2573.230344502088 OK ( 0.08 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522530 OK ( 0.03 sec) Ce.inp -7580.953295739570 OK ( 0.23 sec) Cf.inp -32945.088998310312 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.27 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854866 OK ( 0.16 sec) Co.inp -1380.064008932948 OK ( 0.24 sec) Cr.inp -1048.280115347584 OK ( 0.32 sec) Cs.inp -7783.852858866935 OK ( 0.37 sec) Cu.inp -1660.947580362261 OK ( 0.46 sec) Dy.inp -12424.359254432262 OK ( 0.31 sec) Er.inp -13365.376348109570 OK ( 0.30 sec) Es.inp -28975.418149043075 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.33 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344765 OK ( 0.25 sec) Fr.inp -24256.533496930158 OK ( 0.32 sec) Ga.inp -141.305136524844 OK ( 0.15 sec) Gd.inp -10382.687670791558 OK ( 0.21 sec) Ge.inp -2076.605271023548 OK ( 0.56 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084755 OK ( 0.21 sec) Hg.inp -18489.969415112202 OK ( 0.60 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656390 OK ( 0.50 sec) I.inp -6277.337937891362 OK ( 0.03 sec) In.inp -5742.002592064528 OK ( 0.40 sec) Ir.inp -16809.392853649304 OK ( 0.51 sec) K.inp -599.894767798058 OK ( 0.04 sec) Kr.inp -1202.238539503378 OK ( 0.10 sec) La.inp -8907.178393447795 OK ( 0.24 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558739 OK ( 0.16 sec) Lu.inp -13847.754838320021 OK ( 0.15 sec) Md.inp -32034.920390459196 OK ( 0.17 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.21 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 0.65 sec) Nb.inp -3788.706944734588 OK ( 0.25 sec) Nd.inp -9285.360557295477 OK ( 0.56 sec) Ne.inp -128.741292431383 OK ( 0.47 sec) Ni.inp -1507.584369129008 OK ( 0.49 sec) N.inp -54.324392743876 OK ( 0.12 sec) No.inp -32781.062987846955 OK ( 0.12 sec) Np.inp -26324.227023421867 OK ( 0.20 sec) O.inp -74.916452218172 OK ( 0.20 sec) Os.inp -16293.593739778878 OK ( 0.29 sec) Pa.inp -25009.637645804305 OK ( 0.23 sec) Pb.inp -19523.620036653592 OK ( 0.47 sec) Pd.inp -4937.941493761919 OK ( 0.56 sec) P.inp -341.025422074614 OK ( 0.76 sec) Pm.inp -9651.249736044896 OK ( 0.37 sec) Po.inp -20670.502303047491 OK ( 0.26 sec) Pr.inp -8895.969300207922 OK ( 0.28 sec) Pt.inp -16995.855824396462 OK ( 0.39 sec) Pu.inp -27028.459891878814 OK ( 0.53 sec) Ra.inp -14723.104398983776 OK ( 0.14 sec) Rb.inp -2936.319637163679 OK ( 0.63 sec) Re.inp -15779.783125021433 OK ( 0.21 sec) Rh.inp -4682.991529519683 OK ( 0.11 sec) Rn.inp -21819.776384259421 OK ( 0.59 sec) Ru.inp -4438.882360361489 OK ( 0.29 sec) Sb.inp -6310.230407621437 OK ( 0.23 sec) Sc.inp -758.665287388327 OK ( 0.16 sec) Se.inp -2401.120959563851 OK ( 0.35 sec) Si.inp -289.360567005379 OK ( 0.27 sec) S.inp -398.093297681921 OK ( 0.29 sec) Sm.inp -10038.122558654821 OK ( 0.44 sec) Sn.inp -6019.814831869659 OK ( 0.24 sec) Sr.inp -3129.388218546495 OK ( 0.20 sec) Ta.inp -14795.474901677391 OK ( 0.32 sec) Tb.inp -11229.649115708391 OK ( 0.20 sec) Tc.inp -4206.714144398890 OK ( 0.12 sec) Te.inp -6614.277191170439 OK ( 0.36 sec) Th.inp -24362.665311389970 OK ( 0.47 sec) Ti.inp -849.069869775766 OK ( 0.29 sec) Tl.inp -18964.980392422673 OK ( 0.26 sec) Tm.inp -12943.673231341267 OK ( 0.49 sec) U.inp -25598.130377186102 OK ( 0.77 sec) V.inp -941.660675122610 OK ( 0.08 sec) W.inp -15283.018032218402 OK ( 0.31 sec) Xe.inp -5307.534782330841 OK ( 0.21 sec) Yb.inp -13395.794054369193 OK ( 0.22 sec) Y.inp -3333.557345854182 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697581 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-1 (86 of 255) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-uks-1 (96 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.78 sec) H2O-rks-otcg.inp 0.00810424619150 OK ( 3.28 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.54 sec) H2O-uks-otcg.inp 0.00708256745355 OK ( 4.29 sec) H2O-rks-diag-mulliken.inp 0.04016461164772 OK ( 2.75 sec) H2O-rks-otcg-mulliken.inp 0.04016161482554 OK ( 3.43 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.82 sec) H2O-uks-otcg-mulliken.inp 0.04340807277301 OK ( 3.85 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.03 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.29 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.59 sec) H2O-uks-otcg-lowdin.inp 0.03279099850616 OK ( 1.77 sec) H2O-rks-u_ramping.inp 0.04016157906967 OK ( 7.63 sec) H2O-uks-u_ramping.inp 0.04016672556037 OK ( 12.31 sec) H2O-rks-u_ramping_reset.inp 0.04016030366775 OK ( 9.86 sec) H2O-uks-u_ramping_reset.inp 0.04016518519869 OK ( 15.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-plus_u (83 of 255) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-periodic (97 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 5.61 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 4.83 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542259 OK ( 5.03 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826015 OK ( 4.26 sec) MD-1.inp -8.09070010111085 OK ( 19.22 sec) MD-2_OT.inp -8.08815690728745 OK ( 19.21 sec) MD-2_no_OT.inp -8.08817594713597 OK ( 18.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-4 (85 of 255) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-4 (98 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 11.84 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.94 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 11.61 sec) c2h2-gpw-off.inp 0.261219 OK ( 11.11 sec) c2h2-gpw-reduce.inp -12.47387109223786 OK ( 11.33 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 11.88 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 10.85 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lvlshift (82 of 255) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw (99 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071332 OK ( 14.57 sec) CH3-PBE0.inp -7.36936246287980 OK ( 10.23 sec) CH3-PBE0_TC.inp -7.35880126707156 OK ( 26.37 sec) CH4-HSE06.inp -8.07752172778795 OK ( 9.36 sec) CH4-HSE06_2.inp -8.07752172778794 OK ( 9.73 sec) CH4-HSE06_TC_2.inp -8.07752172778795 OK ( 16.35 sec) CH4-rsLDA.inp -8.07876568953493 OK ( 10.89 sec) CH4-PBE0.inp -8.07859057522763 OK ( 7.41 sec) CH4-PBE0_TC.inp -8.06493647354312 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-wfn-fitting (74 of 255) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-6 (100 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581149 OK ( 4.75 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 4.00 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 3.55 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 7.89 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581151 OK ( 4.25 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715239 OK ( 5.11 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.61 sec) H2O-tpssx_libxc.inp -33.88300963208438 OK ( 3.20 sec) diamond_br89_libxc_uks.inp -11.06581614908315 OK ( 43.97 sec) diamond_br89_libxc.inp -11.06581614908314 OK ( 21.87 sec) H2O-tpss_lsd.inp -34.34060245665611 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-libxc (77 of 255) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-1 (101 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361449 OK ( 16.17 sec) almo-md-full-x-then-scf.inp -136.986095054991040 OK ( 23.07 sec) almo-md-no-aspc.inp -136.473484272127735 OK ( 8.24 sec) xalmo-scf-md.inp -136.705599283542512 OK ( 15.17 sec) almo-md.inp -136.622582484207271 OK ( 9.15 sec) almo-md-wannier.inp -136.473478973445395 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-md (88 of 255) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-2-2 (102 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 22.32 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 22.04 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272436 OK ( 22.37 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781475 OK ( 22.24 sec) si8_lsd_broy_stm.inp -30.92831595126396 OK ( 7.62 sec) si8_lsd_broy_wc_ene.inp 1440.4655684890 OK ( 6.24 sec) si8_lsd_broy_wc.inp 2032.3788476899 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-2 (80 of 255) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-1 (103 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 21.64 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 18.32 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 3.26 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 13.00 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 41.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-3 (84 of 255) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-1 (104 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 1.52 sec) H2_pao_exp.inp -1.160920889695267 OK ( 11.06 sec) H2_pao_fock.inp -1.160920879099057 OK ( 11.75 sec) H2_pao_rotinv.inp -1.160920882476023 OK ( 3.60 sec) H2_pao_gth.inp -1.160920853932745 OK ( 6.61 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.42 sec) H2_pao_exp_checkgrad.inp - OK ( 2.01 sec) H2_pao_fock_checkgrad.inp - OK ( 3.29 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.22 sec) H2_pao_gth_checkgrad.inp - OK ( 5.88 sec) H2_pao_fock_checkforces.inp - OK ( 3.79 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.28 sec) H2O_hybrid_ML.inp -17.187378917509371 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-1 (89 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-4 (105 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877223 OK ( 14.75 sec) RI_MP2_H2O_MME.inp -17.054236987687045 OK ( 4.22 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839591 OK ( 9.25 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 7.10 sec) opt_basis_O_ext_init.inp -0.09704622670055 OK ( 9.71 sec) opt_basis_O_auto_gen.inp -0.09700205627161 OK ( 11.62 sec) opt_basis_O_num_func.inp -0.09706584157025 OK ( 10.35 sec) RI_MP2_CH3_auto.inp -7.283986189880469 OK ( 6.99 sec) RI_MP2_H2O_svd.inp -17.049450979836426 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-mp2 (90 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kind (106 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549280 OK ( 0.40 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.38 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.46 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333356 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839708 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934749 OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.45 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410275 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843884 OK ( 0.45 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.64 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.59 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 0.58 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763692 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520568 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293305 OK ( 1.11 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.49 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.55 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232624 OK ( 0.39 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309685 OK ( 0.74 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.50 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.82 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101433 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.90 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 3.40 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232610 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377055 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543701 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.38 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070736 OK ( 0.42 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069500 OK ( 0.26 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070807 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845440 OK ( 0.94 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852830 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854990 OK ( 0.25 sec) UO2-4x4x4-fixd.inp -619.588154772231860 OK ( 0.80 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.54 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.63 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.76 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-7-2 (95 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-polar (107 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nonortho graphite.inp -0.195249325149E+02 OK ( 1.88 sec) graphite2.inp -0.197272966917E+02 OK ( 1.79 sec) graphite3.inp -0.195249325149E+02 OK ( 1.64 sec) graphite-stm.inp - OK ( 13.83 sec) graphite-lumo.inp -15.517030 OK ( 3.14 sec) graph_b111.inp 2.15956187930E+01 OK ( 21.82 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 28.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nonortho (92 of 255) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-5 (108 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-4 CO.inp -111.98853660284664 OK ( 0.61 sec) CO_xastpxfh.inp -92.34078808086161 OK ( 1.78 sec) CO_xastpxfh_locall.inp -92.76703520816136 OK ( 2.92 sec) CO_xastpxfh_150Ry.inp -92.84739365620247 OK ( 4.11 sec) CO_xastpxfh_pdos.inp -92.34078808086161 OK ( 2.74 sec) H2O_gpw.inp -17.10774257570883 OK ( 3.73 sec) Ne-BP.inp -128.04346037104062 OK ( 1.91 sec) H2O_gpw_full_gapw.inp -17.10774257570874 OK ( 3.60 sec) H2O_Onopaw.inp -17.10774257570855 OK ( 3.54 sec) H2O_allnopaw.inp -16.14000416635743 OK ( 26.44 sec) H2O_Hnopaw_pp.inp -14.67461500143244 OK ( 0.52 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.69 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.88 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.71 sec) H2O_Onopaw_gop.inp -17.10699808931163 OK ( 3.24 sec) Fe.inp -1169.32261586005893 OK ( 0.73 sec) H2O_constant_extpot_GAPW.inp -17.15693243216136 OK ( 4.61 sec) H2O_uniform_efield_GAPW.inp -17.15696477358693 OK ( 7.44 sec) O2_xas_beta_spin.inp -20.79715367779681 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-4 (93 of 255) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-1 (109 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.91 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 6.22 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.97 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 3.06 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.82 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 7.08 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 6.87 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 6.43 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 6.48 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 6.36 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 6.53 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-uks-1 (96 of 255) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.38 sec) CH4-PBE0_TC.inp -7.94392207395020 OK ( 6.29 sec) CH3-PBE0_TC.inp -7.34351803811809 OK ( 7.41 sec) CH3-PBE0_TC_LRC.inp -7.35848767039030 OK ( 12.22 sec) CH4-PBE0_TC_LRC.inp -7.96099821193470 OK ( 8.96 sec) farming-1.inp - OK ( 12.72 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853699 OK ( 1.62 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 11.09 sec) wB97X-V.inp -1.11098988553848 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-4 (98 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-2 (110 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-1 (111 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.75 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.53 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.94 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.75 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.82 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.29 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.23 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.79 sec) no-gapw-4.inp 0.380130E+03 OK ( 4.12 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.58 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.76 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.72 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.46 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.93 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.46 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.06 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.54 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.37 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.45 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.51 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.11 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-6 (100 of 255) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-4 (112 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 2.82 sec) ZrF2-PM6.inp -986.05934590941126 OK ( 0.61 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087844 OK ( 0.19 sec) FeC.inp -545.05816363206509 OK ( 0.19 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.22 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968347854 OK ( 2.43 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247355 OK ( 2.65 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.48 sec) c2h5cl.inp -567.95662868872739 OK ( 11.69 sec) sio2.inp -655.26147156432046 OK ( 4.01 sec) stp1.inp -1789.84713338782421 OK ( 0.19 sec) stp2.inp -1866.80999960500867 OK ( 0.22 sec) stp3.inp -1830.57737362865419 OK ( 0.27 sec) stp4.inp -1855.59205973407529 OK ( 0.22 sec) stp6.inp -1789.84713338782649 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.30 sec) zn_1w_debug.inp -329.29454943702848 OK ( 10.19 sec) H2O-32.inp -10178.11028409496066 OK ( 5.84 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.30 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.22 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-2-2 (102 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-4 (113 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.35 sec) H2O-trunc-auto.inp -75.99943504501115 OK ( 3.16 sec) H2O-coul-0.inp -76.02314790926954 OK ( 2.31 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 5.55 sec) CH3-trunc-auto.inp -39.13005531260319 OK ( 4.10 sec) CH3-trunc-1.inp -39.36116309710874 OK ( 5.05 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 9.74 sec) CH3-coul-0.inp -39.39910229689136 OK ( 4.52 sec) h2o-respa.inp -76.02310918722969 OK ( 21.18 sec) h2o-respa_restart.inp -76.02267217094418 OK ( 14.11 sec) H2O-id-auto.inp -88.00800458675093 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-periodic (97 of 255) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-3 (114 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.61 sec) mol.inp -0.713831957463E+02 OK ( 22.12 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.18 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.25 sec) water_3_fdbg_inv.inp -352.12828908277038 OK ( 1.34 sec) water_3_full.inp -12.8190719912 OK ( 0.78 sec) water_3_full_num.inp -12.8190719693 OK ( 0.80 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.83 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.18 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.08 sec) zwitt.inp -0.336338875788E+02 OK ( 3.64 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 9.38 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.82 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.97 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest (94 of 255) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-2 (115 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-1 H2O.inp -17.13993294347301 OK ( 1.50 sec) H2O-print.inp -17.13993294347299 OK ( 3.89 sec) H2O-OT-1.inp -17.13993288711856 OK ( 1.85 sec) H2O-OT-2.inp -17.13993271169255 OK ( 1.49 sec) H2O-OT-3.inp -17.14010565296119 OK ( 5.31 sec) H2O-OT-4.inp -17.13983663796187 OK ( 0.83 sec) H2O-OT-5.inp -17.14028120016569 OK ( 0.50 sec) H2O-OT-6.inp -17.14023441038929 OK ( 2.65 sec) H2-1.inp -0.81434928939898 OK ( 2.26 sec) H2-2.inp -0.80551808334131 OK ( 1.86 sec) H2-3.inp -0.81893458480549 OK ( 2.24 sec) Ar-14.inp -20.95260103651522 OK ( 0.30 sec) Ar-15.inp -20.94915328744420 OK ( 0.41 sec) Ar-16.inp -20.95260103651522 OK ( 0.35 sec) Ar-17.inp -20.94915310647788 OK ( 0.37 sec) Ar-18.inp -20.95260103651522 OK ( 0.30 sec) Ar-19.inp -20.94915329488906 OK ( 0.45 sec) Ar-20.inp -20.95260103651522 OK ( 0.31 sec) Ar-21.inp -20.94915329581137 OK ( 0.38 sec) H2O-7.inp -16.61131960956054 OK ( 0.51 sec) H2O-8.inp -16.81098263922690 OK ( 1.64 sec) H2O-9.inp -16.81101028393628 OK ( 1.06 sec) H2O-10.inp -16.81101154661028 OK ( 1.15 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 2.69 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 2.24 sec) H2O-OT-ASPC-3.inp -17.13994199189052 OK ( 2.91 sec) H2O-OT-ASPC-4.inp -17.13994198373839 OK ( 2.85 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.61 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.47 sec) H2O-bs_input.inp -17.13993294347300 OK ( 1.43 sec) H2O-broyden-1.inp -17.16150836032278 OK ( 2.88 sec) H2O-broyden-2.inp -17.16049547937297 OK ( 3.02 sec) H2O-inverse_up.inp -17.14017488222616 OK ( 2.15 sec) H2O-magnetic.inp 0.00000000 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-1 (101 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-3 (116 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005916 OK ( 7.18 sec) H2_dist_0.9_pao.inp -1.153696829899787 OK ( 7.59 sec) H2_dist_1.2_pao.inp -1.105593015895768 OK ( 6.02 sec) H2_dist_0.9_GP.inp -1.153605590904434 OK ( 0.80 sec) H2_dist_0.9_NN.inp -1.153602373734501 OK ( 3.18 sec) H2_dist_0.9_LAZY.inp -1.153510619361139 OK ( 0.88 sec) H2_GP_pot_checkforces.inp - OK ( 5.32 sec) H2_GP_overlap_checkforces.inp - OK ( 4.57 sec) H2_GP_r12_checkforces.inp - OK ( 5.59 sec) H2_LAZY_checkforces.inp - OK ( 5.74 sec) H2_NN_r12_checkforces.inp - OK ( 7.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-4 (105 of 255) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hole-funct (117 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414024 OK ( 0.89 sec) H2O-gapw-all.inp -75.88129901177507 OK ( 1.01 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.45 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.40 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.33 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 2.09 sec) H2S-gapw.inp -11.26886317831870 OK ( 0.86 sec) HF_gapw_all_LB.inp -98.78814781395060 OK ( 0.90 sec) OF_gapw_all_lsd_LB.inp -174.10093735008775 OK ( 2.36 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.47 sec) He2-all.inp -5.00398521082511 OK ( 0.81 sec) He2-all-md.inp -5.02915069972227 OK ( 4.24 sec) H2O-gapw-gth-pvh.inp -17.16034506414023 OK ( 0.92 sec) H2O-gapw-all_noortho.inp -75.88145710711743 OK ( 1.91 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.64 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.74 sec) Be_GAPW.inp -14.78558413889595 OK ( 0.57 sec) Na_atom.inp -154.80563563670898 OK ( 3.40 sec) h2o_dist.inp -17.10541211309398 OK ( 2.24 sec) H2S-gapw-gop.inp -11.25667348799595 OK ( 2.07 sec) H2S-gapw-ot.inp -11.03318649928479 OK ( 0.91 sec) H2S-gapw-gop-ot.inp -11.25777225805387 OK ( 2.57 sec) xrd.inp - OK ( 1.27 sec) HF_gapw_TPSS.inp -100.48684877580993 OK ( 43.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw (99 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/MC/regtest (118 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703095 OK ( 15.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sccs-2 (115 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-2 (119 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725400298 OK ( 7.97 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 9.50 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 20.41 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 19.83 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467387 OK ( 2.23 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 2.22 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-1 (104 of 255) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-bs (120 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kind ch2o_1.inp -22.56644338703097 OK ( 0.68 sec) ch2o_2.inp -22.56644338703097 OK ( 0.77 sec) ch2o_3.inp -59.93603129436875 OK ( 0.82 sec) ch2o_4.inp -59.93603129436875 OK ( 0.73 sec) ch2o_5.inp -22.56644338703100 OK ( 0.69 sec) ch2o_6.inp -59.93603129436874 OK ( 0.79 sec) ch2o_7.inp -22.56644338703097 OK ( 0.85 sec) ch2o_8.inp -22.56644338703098 OK ( 0.71 sec) ch2o_9.inp -22.56644338703097 OK ( 0.62 sec) H2_upf.inp -1.13501864848652 OK ( 9.08 sec) H2O_upf.inp -17.11482286207030 OK ( 14.79 sec) CH2O_upf.inp -22.74200363024658 OK ( 21.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-kind (106 of 255) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-filtermat (121 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-1 CO.inp -110.24233125201624 OK ( 0.34 sec) CO_xastphh.inp -100.25171072116845 OK ( 0.75 sec) CO_xastphh_r.inp -90.51322995242408 OK ( 1.43 sec) CO_xastpfh.inp -79.09997117400283 OK ( 1.68 sec) CH3SH_xastpfh_overlap.inp -430.51912534155218 OK ( 19.74 sec) CH3SH_xastpfh_list.inp -430.51907934798328 OK ( 5.91 sec) c8_pmix_gapw_all.inp -302.63376739633384 OK ( 8.80 sec) c8_pmix_gapw_all_xashh.inp -297.77088288752338 OK ( 6.88 sec) c8_broy_gapw_all.inp -303.76231051465817 OK ( 2.03 sec) c8_broy_gapw_all_xashh.inp -296.95066303778935 OK ( 16.65 sec) CO_xastpfh_gsot.inp -79.09997113686600 OK ( 2.83 sec) CO_xastpflex.inp -104.77564814878903 OK ( 6.90 sec) CO_xastpflex_c0.3l0.7.inp -96.35059009483223 OK ( 1.07 sec) CO_xastpflex_c0.3.inp -96.24333752598649 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-1 (103 of 255) done in 82.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.60 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.47 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 4.39 sec) H2O_md_polar.inp 0.635494006655 OK ( 27.09 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.24 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.19 sec) h2o_LRraman_LRI.inp 0.004262834666 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-polar (107 of 255) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-4 (122 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-7 (123 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276502 OK ( 9.02 sec) CH3_GPW.inp -7.299545357478632 OK ( 16.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-3 (114 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-pol (124 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 4.88 sec) almo-no-deloc.inp -137.557304847837116 OK ( 4.31 sec) s-almo-no-deloc.inp -376.101195108669003 OK ( 10.65 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437611 OK ( 9.94 sec) FH-chain.inp -98.108319996507532 OK ( 5.05 sec) ion-pair.inp -115.006279639491439 OK ( 47.31 sec) LiF.inp -127.539319485675549 OK ( 18.48 sec) zero-electron-frag.inp -98.728605260075284 OK ( 9.09 sec) matrix-iterate.inp -127.379124535160571 OK ( 23.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-2 (91 of 255) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-6 (125 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 3.77 sec) almo-guess.inp -137.653042892982569 OK ( 9.82 sec) almo-scf.inp -137.652214083391328 OK ( 10.41 sec) almo-d.inp -85.963944793073338 OK ( 15.31 sec) almo-fullx.inp -137.653899517152837 OK ( 4.78 sec) almo-fullx-then-scf.inp -137.653043387272277 OK ( 7.00 sec) almo-then-wannier.inp -137.653091045559222 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-1 (111 of 255) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-2 (126 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 5.08 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 6.92 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.27 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057256 OK ( 1.29 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.44 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730634 OK ( 2.23 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 1.04 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835224 OK ( 6.38 sec) CH_GV09_1.0.inp -4.43307760724310 OK ( 10.74 sec) H2O_GV09_1.0.inp -13.36025091212551 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hole-funct (117 of 255) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.18 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.91 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.33 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.26 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.81 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.59 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.65 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.20 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.15 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.04 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.29 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.30 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.44 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.20 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-1 (109 of 255) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-2-1 (127 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-2 (128 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 7.67 sec) Al2O3.inp -202.455703790513326 OK ( 5.95 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.11 sec) Co_complex.inp -134.129933980720125 OK ( 2.24 sec) N3_rp_md.inp -270.165560049587725 OK ( 12.45 sec) N3_dp_md.inp -270.165693708853041 OK ( 12.34 sec) N3_rp_dp_md.inp -270.165612978410138 OK ( 12.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-4 (113 of 255) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sparsity (129 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.06 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.80 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.32 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.84 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.28 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.51 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.00 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.69 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 3.68 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.62 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.36 sec) multipole_ch_dip.dbg_st.inp 0.000000013957 OK ( 2.12 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036252 OK ( 1.36 sec) multipole_ch_qu.dbg_st.inp 0.000000051381 OK ( 1.28 sec) multipole_charge.dbg_st.inp 0.000000001739 WRONG RESULT TEST 42 multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.26 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 2.28 sec) multipole_quadrupole.dbg_st.inp 0.000000057911 OK ( 2.67 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.30 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.26 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.03 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.00 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.57 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.48 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.26 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.57 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.26 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-4 (112 of 255) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-2 (130 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 21.17 sec) JAC_us.inp -0.123302841454E+03 OK ( 21.89 sec) JAC_gen.inp -0.125331681881E+03 OK ( 23.91 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.29 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 1.43 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.44 sec) liquid.inp -0.857747949868E+02 OK ( 2.03 sec) wat125.inp -0.201482786158E+01 OK ( 0.67 sec) wat125_Tanneal.inp 125.766658 OK ( 0.62 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.67 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.98 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.41 sec) acn-2.inp - OK ( 0.99 sec) H2OFe-5_75-2.inp - OK ( 0.66 sec) I3.inp 0.130398739829E+02 OK ( 0.26 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-5 (108 of 255) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-2 (131 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.44 sec) N3-2.inp -29.65932125325632 OK ( 1.98 sec) N3-3.inp -29.49104040689755 OK ( 2.46 sec) N3-4.inp -29.21393266856321 OK ( 2.49 sec) N3-5.inp -29.50636857423900 OK ( 4.96 sec) N3-6.inp -29.47155900782290 OK ( 2.45 sec) N3-7.inp -29.34245996473375 OK ( 3.21 sec) N3-8.inp -27.49588880544316 OK ( 2.19 sec) N3-9.inp -29.51855152522822 OK ( 1.90 sec) N3-10.inp -29.76885496566407 OK ( 1.25 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.77 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 1.01 sec) H-1.inp -0.48747822927139 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.30 sec) H2O-1.inp -15.42239209735924 OK ( 0.27 sec) H2O.inp -17.16150637179617 OK ( 1.32 sec) H2O-dist-1.inp -34.28553811389403 OK ( 0.75 sec) H2O-dist-2.inp -34.28553811389403 OK ( 0.83 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.79 sec) H2O-dist-4.inp -34.28553811389402 OK ( 0.85 sec) H2O-dist-8.inp -33.47012389901270 OK ( 0.28 sec) H2_trip.inp -0.71619563505474 OK ( 0.80 sec) C-sic-1.inp -5.25260234791285 OK ( 1.61 sec) C-sic-2.inp -5.28420620593524 OK ( 1.06 sec) C_ot.inp -5.33746454516260 OK ( 0.49 sec) C_fermi.inp -5.34109284627952 OK ( 0.48 sec) Al_fermi.inp -8.17296838739046 OK ( 3.15 sec) H2O-plan-2.inp - OK ( 2.13 sec) H2O-plan-3.inp - OK ( 19.59 sec) H2O-broy.inp -15.92280592863546 OK ( 0.61 sec) H2O-dist-17.inp -33.47012389901270 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-2 (110 of 255) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest (132 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743435 OK ( 2.71 sec) H2O-3.inp -23.374149178307945 OK ( 8.06 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 10.94 sec) Periclase.inp -44.998481897024931 OK ( 2.69 sec) Periclase_2.inp -42.823082275746856 OK ( 6.32 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.90 sec) LM-KSDO.inp -5270.28169316244475 OK ( 4.88 sec) LM-KSDO-D.inp -5270.37710158079335 OK ( 8.61 sec) SiO2.inp -2190.75485675937261 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-2 (119 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-1 (133 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507730 OK ( 5.80 sec) H2O_DSD-BLYP.inp -76.311305833142143 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-2 (131 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-dm (134 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.88 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.79 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.86 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 7.07 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.78 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.05 sec) no_list-1.inp 0.105739E+04 OK ( 5.02 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.44 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.16 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.70 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.89 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.79 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-4 (122 of 255) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-md-extrap (135 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833846716 OK ( 12.75 sec) cu2cl6_m3_std.inp -169.43148332626822 OK ( 12.92 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859910 OK ( 13.23 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969953 OK ( 13.19 sec) o2.inp -31.67129696552789 OK ( 12.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-bs (120 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-3 (136 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400312 OK ( 5.51 sec) si8_broy_kry.inp -31.06534449828396 OK ( 8.09 sec) si8_broy_kry_r.inp -31.06537126808104 OK ( 17.40 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.95 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 5.38 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 10.26 sec) md-01.inp -0.116386167908E+01 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-7 (123 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-3 (137 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641229202 OK ( 13.24 sec) Si_bulk8-2.inp -31.297821641244408 OK ( 13.04 sec) Si_bulk8-3.inp -31.297821641260423 OK ( 12.79 sec) Si_bulk8-4.inp -31.297821641250945 OK ( 13.36 sec) Si_bulk8-5.inp -31.297821640316201 OK ( 13.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-filtermat (121 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-2 (138 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 19.91 sec) deca_cg.inp -0.710872118265616 OK ( 0.55 sec) deca_sc.inp -0.252779471272460 OK ( 0.80 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183949881 OK ( 3.23 sec) nacl_sc.inp -160.303854183861347 OK ( 5.42 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.62 sec) quartz_sc.inp 0.110910625668E+02 OK ( 16.26 sec) flibe.inp -0.117512040363E+01 OK ( 0.21 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.05 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-pol (124 of 255) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-epr-1 (139 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.44 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.46 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.30 sec) H2_curvy-1.inp -27.808687287776728 OK ( 2.52 sec) H2_curvy-2.inp -27.808687287776728 OK ( 7.54 sec) H2_curvy-3.inp -27.808687287776728 OK ( 2.95 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.43 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 8.25 sec) H2O-dft-ecube.inp -51.496123149380828 OK ( 5.90 sec) H2O-dipole.inp 0.48621123 OK ( 4.31 sec) H2O-restart-write.inp -51.496123149380836 OK ( 3.98 sec) H2O-restart-read.inp -51.496123418413511 OK ( 1.85 sec) H2O-restart-read-curvy.inp -51.496124073690218 OK ( 2.67 sec) H2O-curvy-prop.inp -17.163926787928453 OK ( 4.12 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.42 sec) H2O-dftb-tc2-2.inp -65.156509348964974 OK ( 0.46 sec) ch4_DIIS-TRS4.inp -7.995026750654183 OK ( 0.87 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 1.47 sec) C_TRS4.inp -5.308649325401022 OK ( 39.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-3 (116 of 255) done in 97.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.59 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.27 sec) JAC_distr.inp -0.123353543684E+03 OK ( 22.59 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.54 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.41 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.59 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.74 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.79 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.23 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.15 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.87 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.79 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.90 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.46 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.35 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.37 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.58 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.51 sec) cubane_15.inp 0.1143720633 OK ( 0.66 sec) cubane_0.inp 0.1143720633 OK ( 0.81 sec) cf_genpot_debug.inp - OK ( 0.25 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.35 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.43 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.70 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.59 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.60 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.52 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.47 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-6 (125 of 255) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-4 (140 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-3 (141 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.05 sec) MC_QS_restart.inp -51.34909000 OK ( 3.42 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.64 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.61 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.18 sec) canonical.inp 0.55333815 OK ( 0.28 sec) canonical_bias.inp 0.38566238 OK ( 0.41 sec) virial.inp -.723498E+03 OK ( 0.52 sec) hmc.inp -2.49775342 OK ( 21.23 sec) MC_QS_cluster.inp -123.50714373283115 OK ( 46.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/MC/regtest (118 of 255) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-3 (142 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587655 OK ( 1.38 sec) Ar-ref-2.inp -42.09263109461510 OK ( 1.49 sec) Ar-ref-3.inp -42.11488990470011 OK ( 10.19 sec) Ar-ref-4.inp -42.28547136845741 OK ( 12.65 sec) Ar-ref-5.inp -42.11488990470003 OK ( 4.84 sec) Ar-ref-6.inp -42.28547136845743 OK ( 5.80 sec) Ar-ref-7.inp -42.28547136845739 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sparsity (129 of 255) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-excl-R (143 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.06 sec) c2h4.inp -311.78373390456755 OK ( 0.05 sec) ch2o.inp -475.58698781898619 OK ( 0.26 sec) ch4.inp -180.05471494670979 OK ( 0.13 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.26 sec) h2op.inp -325.35457974557704 OK ( 0.11 sec) hcn.inp -346.49686119222827 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.23 sec) nh4.inp -256.98965446201595 OK ( 0.11 sec) st.inp -2068.33296097919083 OK ( 0.85 sec) ch4-ot.inp -180.05385433112997 OK ( 0.36 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.25 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.39 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.32 sec) hf_z.inp -499.28113628477740 OK ( 0.27 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.99 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.21 sec) md.inp -233.396761017509334 OK ( 3.92 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.62 sec) hcl.inp -279.22122951626670 OK ( 3.53 sec) hcl_ot.inp -279.22471953349395 OK ( 11.02 sec) hcl_z.inp -279.21403016786411 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-2-1 (127 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-3 (144 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319514 OK ( 5.92 sec) CH3_B2PLYP_allelec.inp -39.834792818663722 OK ( 13.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-3 (136 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-excl-G (145 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.04 sec) c2h4.inp -311.78373390456755 OK ( 0.08 sec) ch2o.inp -475.58698781898772 OK ( 0.20 sec) ch4.inp -180.05471494670979 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.36 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222827 OK ( 0.06 sec) hf.inp -499.98506659307884 OK ( 0.26 sec) nh4.inp -256.98965446201521 OK ( 0.15 sec) st.inp -2068.33296094446223 OK ( 1.13 sec) ch4-ot.inp -180.05385433113014 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 5.66 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.43 sec) NO2-ROKS.inp -746.41195754911985 OK ( 0.47 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.12 sec) h2op_2.inp -329.25843418611089 OK ( 1.06 sec) h2po4.inp -2630.34613336843086 OK ( 3.74 sec) geom.inp -5484.98115383718232 OK ( 6.20 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.19 sec) hcn_pm6.inp -314.52868313880748 OK ( 0.29 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.35 sec) hcl.inp -277.98253318495534 OK ( 0.10 sec) brcl.inp -421.70439235613492 OK ( 0.12 sec) sih_x.inp -96.26092844300443 OK ( 0.10 sec) sih_y.inp -96.26092844300443 OK ( 0.09 sec) tio.inp -349.24954119989434 OK ( 0.08 sec) tio_noheader.inp -349.24954119989434 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.08 sec) h2o_gks.inp -312.50238362395936 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278516 OK ( 1.26 sec) h2o_gks_e.inp -312.28506268669372 OK ( 1.17 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.58 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.66 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.61 sec) dimer_atprop.inp -697.08211512092873 OK ( 1.16 sec) h2o_vib.inp 1922.908930 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest (132 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-2 (146 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287979 OK ( 7.74 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371469 OK ( 9.23 sec) CH3-BP-CAUCHY.inp -7.36936246287979 OK ( 8.95 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 9.56 sec) CH4-BP-MO_DIAG.inp -8.07859057522763 OK ( 5.07 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522762 OK ( 4.78 sec) CH4-BP-NONE.inp -8.07630758920447 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-2 (130 of 255) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lrigpw (147 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 9.12 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 10.60 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 13.54 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 2.08 sec) Ar_neumann.inp -21.07453252008574 OK ( 26.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-1-2 (126 of 255) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lrigpw-2 (148 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021498 OK ( 1.76 sec) extrap-2.inp -34.29743946995559 OK ( 1.97 sec) extrap-3.inp -34.29743946992020 OK ( 1.78 sec) extrap-4.inp -23.96820620699189 OK ( 2.16 sec) extrap-5.inp -34.29743946992109 OK ( 1.55 sec) extrap-6.inp -34.29743970375862 OK ( 1.47 sec) extrap-7.inp -24.76638357918340 OK ( 2.23 sec) extrap-8.inp -34.29743792262836 OK ( 1.68 sec) extrap-9.inp -34.29743942804834 OK ( 1.87 sec) extrap-10.inp -34.29743946992059 OK ( 1.79 sec) extrap-1-far.inp -34.03789069166165 OK ( 1.61 sec) extrap-2-far.inp -34.03789067208672 OK ( 1.45 sec) extrap-3-far.inp -34.03789067213845 OK ( 1.51 sec) extrap-4-far.inp -34.03789067210309 OK ( 1.41 sec) extrap-5-far.inp -34.03789067213827 OK ( 1.33 sec) extrap-6-far.inp -34.03789055570329 OK ( 1.54 sec) extrap-7-far.inp -34.03789064672610 OK ( 1.77 sec) extrap-8-far.inp -34.03789067213758 OK ( 1.38 sec) extrap-9-far.inp -34.03789088339539 OK ( 1.85 sec) extrap-10-far.inp -34.03789067213822 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-md-extrap (135 of 255) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-3 (149 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523583 OK ( 9.12 sec) CH3-BP-NONE_DM.inp -7.36784986947980 OK ( 8.54 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 9.35 sec) CH4-BP-NONE_DM.inp -8.07630758920467 OK ( 5.05 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364832 OK ( 5.55 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 4.55 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-dm (134 of 255) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw-cubic (150 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 1.81 sec) H2-big-2.inp -27.808422055526421 OK ( 1.74 sec) H2-big-3.inp -27.808586398678514 OK ( 1.94 sec) H2-big-4.inp -27.808505168773522 OK ( 1.82 sec) H2-big-5.inp -18.233645147453295 OK ( 1.08 sec) H2-big-6.inp -18.233645147453295 OK ( 0.70 sec) H2-big-7.inp -27.808422055039291 OK ( 3.34 sec) H2-big-8.inp -27.808422055039291 OK ( 3.58 sec) H2-big-9.inp -27.808395635729646 OK ( 1.68 sec) H2-big-10.inp -27.861568283435680 OK ( 7.73 sec) H2-big-11.inp -27.861591360443590 OK ( 15.19 sec) H2-big-12.inp -27.808422055039291 OK ( 1.72 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.50 sec) H2-big-nimages.inp -27.808422055039298 OK ( 1.83 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.35 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537340 OK ( 1.36 sec) H2O-32-dftb-ls-3.inp -65.156508566365332 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-1 (133 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-1 (151 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 32.11 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042425 OK ( 16.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ps-implicit-2-3 (137 of 255) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-4 (152 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.37 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.80 sec) nh3-meta-ref.inp - OK ( 0.41 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.78 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.77 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.66 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.79 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.62 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.80 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.29 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.26 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.26 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.24 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.27 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.27 sec) loop.inp -0.110975214201E+01 OK ( 0.48 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.19 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 ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.14 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.79 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.24 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.43 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.25 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.19 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.86 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.67 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.18 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.78 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.89 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.87 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.58 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424969 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-4 (140 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-3 (153 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.21 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 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 ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-excl-R (143 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-4 (154 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 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 ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.16 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 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 ( 0.15 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.15 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.16 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.18 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-excl-G (145 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/LIBTEST (155 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842991 OK ( 5.69 sec) H2O-meta.inp -17.16168353866052 OK ( 5.21 sec) H2O-meta_res0.inp -17.16173774136886 OK ( 2.22 sec) H2O-meta_res1.inp -17.16200759021132 OK ( 1.26 sec) H2O-meta_res2.inp -17.16019189141383 OK ( 3.10 sec) H2O-meta_res3.inp -17.16211383662705 OK ( 3.11 sec) H2O-tpss.inp -34.47564039700801 OK ( 2.78 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 2.17 sec) farming.inp - OK ( 5.58 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 5.40 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 3.04 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-2 (138 of 255) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-5-vib (156 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.18 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.53 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.33 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.81 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.33 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.91 sec) al2o3-res.inp -0.281518554272E+03 OK ( 3.00 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.47 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.49 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.51 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.63 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.31 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.27 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.92 sec) NaCl.inp -0.754271873807E+02 OK ( 0.63 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.52 sec) water_2_TS.inp -0.0007023080 OK ( 3.71 sec) water_2_TS_CG.inp -0.0034700359 OK ( 8.52 sec) argon.inp -0.0001787063 OK ( 2.29 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.32 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.40 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.08 sec) agpt.inp -0.292077327941E+01 OK ( 0.75 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.17 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-3 (141 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-stress (157 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 9.24 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.95 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.15 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.84 sec) H2Om.inp -75.90112324269104 OK ( 8.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-epr-1 (139 of 255) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-1 (158 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.79 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.14 sec) dftd3_t6.inp -84.2986351038 OK ( 4.75 sec) dftd3_t7.inp -84.2986244998 OK ( 4.55 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.96 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.00 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.21 sec) dftd3_t11.inp -84.2986400085 OK ( 5.15 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.34 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.84 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.75 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.75 sec) argon-vdW-DF1.inp -85.04054534692295 OK ( 1.53 sec) argon-vdW-DF2.inp -85.20254545255041 OK ( 1.61 sec) argon-vdW-DF-cx.inp -84.54205188165938 OK ( 1.61 sec) argon-vdW-DF1-C09.inp -84.50117957603447 OK ( 1.64 sec) argon-vdW-DF-optB88.inp -84.83650261177550 OK ( 2.71 sec) argon-vdW-DF-optPBE.inp -84.83934531956024 OK ( 2.91 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.55 sec) argon-vdW-DF-cx0p.inp -42.30331559084036 OK ( 24.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-2 (128 of 255) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-4 (159 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.07 sec) C4H10-qmmm-gauss-1.inp -27.99615935897855 OK ( 0.68 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.96 sec) C4H10-qmmm-gauss-3.inp -16.28646466174784 OK ( 1.56 sec) C4H10-qmmm-gauss-4.inp -14.20640099563065 OK ( 1.56 sec) C4H10-qmmm-gauss-5.inp -14.20640099563069 OK ( 1.56 sec) C4H10-qmmm-gauss-6.inp -14.20640099562936 OK ( 1.48 sec) C4H10-qmmm-gauss-7.inp -14.93841856836937 OK ( 1.32 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.78 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.94 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.08 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.10 sec) sio2-qmmm-gauss-1.inp -487.25602648636431 OK ( 2.22 sec) sio2-qmmm-gauss-2.inp -487.31898448595393 OK ( 2.13 sec) sio2-qmmm-gauss-3.inp -488.02714102071292 OK ( 1.22 sec) constr.inp -28.2314151411 OK ( 3.96 sec) C4H10-qmmm-gauss-12.inp -14.20640099562852 OK ( 1.50 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.94 sec) constr_hb_qm.inp -30.55019251858398 OK ( 2.86 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-3 (144 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-2 (160 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.27 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.11 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.12 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868763 OK ( 6.20 sec) Ru.inp -15.9518066199 OK ( 2.73 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 4.12 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 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 ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.33 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 ( 0.07 sec) slater_6.inp 3762956.0620535472 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.71 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.28 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 3.22 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-2 (146 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-3 (161 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223409 OK ( 7.19 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401858 OK ( 3.31 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312678 OK ( 3.37 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702127 OK ( 8.68 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245522864 OK ( 2.82 sec) Li-hybrid-MCY3.inp -7.46323602712955 OK ( 12.36 sec) Ne-hybrid-MCY3.inp -128.86159937492971 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-3 (142 of 255) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-5 (162 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155341882720180 OK ( 10.65 sec) H2O_B2PLYP.inp -76.294872753304631 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-double-hybrid-1 (151 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-laplace-mp2 (163 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.13 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.23 sec) c_27_MgB4.inp - OK ( 0.17 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.09 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.10 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.12 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 ( 0.30 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.24 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.13 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-3 (153 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-1 (164 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462273 OK ( 12.67 sec) H2O_ADMM_MP2.inp -17.098151921345359 OK ( 16.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-4 (152 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rpa-cubic-scaling (165 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.19 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.13 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.12 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.14 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.15 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.04 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 ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.34 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-2 (160 of 255) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-3 (166 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/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 ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 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 ( 0.03 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.01 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 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 ( 0.03 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-5 (162 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-2 (167 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.16 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.12 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.11 sec) wat_md_vib_init.inp 165.643771 OK ( 0.10 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 17.02 sec) N3dye_vib_bfgs.inp 1503.827939 OK ( 4.08 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 1.59 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.63 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.53 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.33 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.43 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-5-vib (156 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-3 (168 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.20 sec) c_32_Ca7Ge.inp - OK ( 0.29 sec) c_32_causterite.inp - OK ( 0.20 sec) c_32_cferrite.inp - OK ( 0.74 sec) c_32_Cr23C6.inp - OK ( 0.47 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.15 sec) c_32_F3W3C.inp - OK ( 0.39 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.15 sec) c_32_fluorite.inp - OK ( 0.26 sec) c_32_Ga4Ni3.inp - OK ( 0.36 sec) c_32_hausterite.inp - OK ( 0.21 sec) c_32_Heusler.inp - OK ( 0.39 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.40 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.31 sec) c_32_Si46.inp - OK ( 0.26 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.25 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.08 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.11 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.08 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.09 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.52 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.12 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.12 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-4 (159 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-2 (169 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664175 OK ( 2.08 sec) c8_broy.inp -43.77621008751534 OK ( 2.50 sec) c8_broy_gop.inp -44.22132785401029 OK ( 5.32 sec) c8_broy_gapw.inp -41.31719460954751 OK ( 3.63 sec) c8_broy_gapw_gop.inp -41.82739236900886 OK ( 8.71 sec) Ne_nlcc_md.inp -70.15254024270797 OK ( 5.45 sec) c8_broy_elpa.inp -43.77621008751641 OK ( 2.46 sec) Ne_GAPW_nlcc_md.inp -70.17028025545500 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-4 (154 of 255) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-3 (170 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 5.93 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522763 OK ( 5.12 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 5.48 sec) CH4-BP-CAUCHY.inp -8.07859057522763 OK ( 5.03 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 5.68 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 6.07 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003722249 OK ( 6.01 sec) admm_dbcsr_thread_dist.inp -217.92581915043297 OK ( 12.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-3 (149 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-15 (171 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-3 CO.inp -113.27555193628871 OK ( 3.25 sec) CO_xastpxhh.inp -103.60211898341173 OK ( 8.98 sec) CO_xastpval.inp -113.27555193676108 OK ( 0.72 sec) CO_xastpxhh_loclist.inp -89.94440214386053 OK ( 1.43 sec) CO_xes_core1homo0.inp -112.77416154443733 OK ( 4.30 sec) CO_xes_core0.5.inp -103.51266887220280 OK ( 8.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-3 (161 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-2 (172 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679377E+00 OK ( 14.47 sec) ch3.inp 2.83902801588E+01 OK ( 6.80 sec) ch4-admm.inp -7.10694496376E+00 OK ( 12.15 sec) h2o.inp 1.26297506958E+01 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-stress (157 of 255) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-2 (173 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.14 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 ( 1.29 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.17 sec) c_10_hgraphite.inp - OK ( 0.05 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.09 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.21 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.53 sec) c_17_bBeO.inp - OK ( 0.11 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 ( 0.14 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.08 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sym-1 (164 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-2 (174 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483171 OK ( 9.99 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 11.62 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493830 OK ( 10.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-laplace-mp2 (163 of 255) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-nonscc (175 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283269 OK ( 11.30 sec) H2_tz2p_lri_diag.inp -1.05776908391625 OK ( 3.98 sec) H2_tz2p_lri_ot.inp -1.10263848158543 OK ( 3.56 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.56 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.30 sec) O2_debug_ints.inp - OK ( 4.11 sec) H2O_lri_stress.inp -17.14960221355700 OK ( 2.98 sec) H2O_lri_inv_autoselect.inp -17.14529622380532 OK ( 1.46 sec) H2O_lri_shg.inp -10.25090613732702 OK ( 1.85 sec) H2O_lri_molopt.inp -17.16068998811932 OK ( 13.27 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lrigpw (147 of 255) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-2 (176 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/LIBTEST test_01.inp - OK ( 6.68 sec) test_02.inp - OK ( 1.70 sec) test_pw.inp - OK ( 0.20 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.57 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 ( 0.18 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.33 sec) dbcsr_types.inp - OK ( 0.29 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.44 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.40 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.34 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.37 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.31 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.89 sec) test_eri_mme_accuracy.inp - OK ( 1.34 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.41 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.26 sec) test_eri_mme_performance.inp - OK ( 2.87 sec) test_minimax.inp - OK ( 0.80 sec) test_shg_integrals_01.inp - OK ( 1.97 sec) test_shg_integrals_02.inp - OK ( 1.01 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.87 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.86 sec) grid_ref_backend_nonortho.inp -18.04976254477411 OK ( 0.43 sec) grid_validate_nonortho.inp -18.04976254477409 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/LIBTEST (155 of 255) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-4 (177 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.89 sec) HeH-cdft-newton-fd1.inp -2.432124885760053 OK ( 6.99 sec) HeH-cdft-md-newton-1-1.inp -2.438122049301580 OK ( 3.78 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661480329 OK ( 5.12 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479602 OK ( 5.23 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302541 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-3 (166 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-5 (178 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.25 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.87 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.29 sec) H2-rtp_CN.inp -0.90223968344467 OK ( 1.10 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 1.23 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.31 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.70 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.15 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.51 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.87 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.34 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.37 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.42 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.91 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701470027 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-2 (169 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-shell-pol (179 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.35 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.28 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.29 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.24 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.37 sec) ethene.inp 0.300193181240E-02 OK ( 0.37 sec) butane.inp 0.465913117368E-01 OK ( 1.11 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.27 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.34 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.38 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.37 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.36 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.35 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.23 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.40 sec) h2po4.inp -0.793833783008E+01 OK ( 0.68 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.23 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.09 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.60 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.18 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.20 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-2020-12-05_12-24-58/tests/Fist/regtest-1-2 (167 of 255) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-stress (180 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.35 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.78 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.82 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.75 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.93 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.88 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.84 sec) ace_ala_nme_pm6_07.inp -67.527158371250380 OK ( 1.61 sec) ace_ala_nme_pm6_08.inp -67.527157961446619 OK ( 1.78 sec) ace_ala_nme_pm6_09.inp -67.527158278715888 OK ( 1.79 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.99 sec) ace_ala_nme_pm6_11.inp -67.527164613976765 OK ( 0.90 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.04 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.33 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.41 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-2 (173 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hirshfeld (181 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600305268542 OK ( 13.00 sec) 2H2O_dpa_2.inp -34.38595433184831 OK ( 12.03 sec) 2H2O_dpa_3.inp -34.38555806460526 OK ( 13.13 sec) 2H2O_dpa_4.inp -34.32111668414761 OK ( 10.52 sec) 2H2O_dpa_5.inp -34.38555809541175 OK ( 17.75 sec) 2H2O_dpa_6.inp -34.32111670304872 OK ( 15.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lrigpw-2 (148 of 255) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-image (182 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287980 OK ( 7.79 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287980 OK ( 7.86 sec) CH3-BP-NONE.inp -7.36784986947980 OK ( 7.90 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 9.00 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702648 OK ( 7.44 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349488 OK ( 10.02 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-admm-1 (158 of 255) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-4 (183 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137081763 OK ( 5.97 sec) si8_lsd_broy_wc_list.inp 992.1693045271 OK ( 5.98 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823350 OK ( 6.11 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.88 sec) c8_kerker.inp -44.11857062837736 OK ( 1.35 sec) c8_pmix.inp -43.56688833744247 OK ( 1.44 sec) c8_pmix_gapw.inp -41.11266625407771 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-6-3 (170 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-meta (184 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.35 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.60 sec) H+.inp 0.016349647995117 OK ( 0.52 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.33 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632460 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 ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.34 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.92 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.45 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.96 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.01 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.98 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.46 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 4.13 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.31 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.09 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-3 (168 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-2 (185 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.12 sec) ch2o-r.inp -5.81373413468792 OK ( 0.12 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.71 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.76 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.40 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.79 sec) MoS.inp -2.99616182900092 OK ( 0.40 sec) n2.inp -4.86560729572791 OK ( 0.71 sec) s2.inp -4.83731808711857 OK ( 0.12 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.44 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.83 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 ( 0.74 sec) si_kp2.inp - OK ( 9.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/DFTB/regtest-nonscc (175 of 255) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.76 sec) HeH-cdft-newton-fd1backward.inp -2.80098998747908 OK ( 1.66 sec) HeH-cdft-newton-fd2.inp -2.71320180420351 OK ( 2.22 sec) HeH-cdft-newton-fd1central.inp -2.76357639649237 OK ( 2.26 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852833923433 OK ( 6.02 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516547 OK ( 1.33 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811926786 OK ( 7.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-2 (174 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine-2 (186 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581151 OK ( 3.22 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728347 OK ( 4.67 sec) CH3-hybrid-handh-lsd.inp -39.50416074421418 OK ( 4.12 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535611 OK ( 3.88 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303262 OK ( 4.12 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 4.16 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-2 (172 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-1 (187 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-1 (188 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-4 4ring1.inp -596.99320496221708 OK ( 2.16 sec) 4ring2.inp -596.99253721647995 OK ( 2.24 sec) 5ring1.inp -747.21035426293736 OK ( 2.13 sec) 5ring2.inp -747.21035426296669 OK ( 2.25 sec) 5ring3.inp -747.20965558443402 OK ( 1.93 sec) 6ring1.inp -896.90110401255129 OK ( 2.23 sec) 6ring2.inp -896.90118006227169 OK ( 1.97 sec) 6ring3.inp -896.90058084917962 OK ( 2.37 sec) 6ring4.inp -896.90057395789677 OK ( 2.45 sec) 6ring5.inp -896.90289319869919 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-4 (177 of 255) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/DFTB/regtest (189 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.32 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.47 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.36 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.12 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.14 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.32 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.53 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.15 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.32 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.75 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.70 sec) sod.inp 0.119421504330E+02 OK ( 0.21 sec) sod2.inp 0.119421504330E+02 OK ( 0.20 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.24 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.16 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.46 sec) H2O-ST_debug.inp 0.000001983494 OK ( 4.42 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 ( 0.35 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.67 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.57 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-2 (176 of 255) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.43 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.36 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.39 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.30 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.39 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.40 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.39 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452905E-02 OK ( 6.84 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 7.11 sec) mtd_test0_cuthill.inp -0.876148635072E-02 OK ( 7.32 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.83 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-15 (171 of 255) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/xTB/regtest (190 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-9 (191 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669219 OK ( 0.38 sec) h2o_ot_chol_diis_1.inp -17.13847256795217 OK ( 0.43 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.46 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.44 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.53 sec) o2_ot_chol_diis_1.inp -31.82229826058809 OK ( 0.56 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 0.55 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.51 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.18 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.18 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.18 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.14 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.21 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.18 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.24 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.26 sec) no_ot_precond_5.inp -24.52785846600652 OK ( 0.31 sec) no_ot_precond_6.inp -24.52785846600652 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 0.26 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.29 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine-2 (186 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-gapw (192 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.44 sec) htest_2.inp -17.14603641519600 OK ( 0.37 sec) htest_3.inp -17.14603641519600 OK ( 0.49 sec) htest_4.inp -17.14603641519600 OK ( 0.60 sec) htest_5.inp -17.14603641519600 OK ( 0.48 sec) htest_6.inp -17.14603641519600 OK ( 0.76 sec) htest_7.inp -17.13771713041177 OK ( 0.53 sec) htest_8.inp -17.13771713041178 OK ( 0.56 sec) htest_9.inp -17.13771713041177 OK ( 0.97 sec) hlsd_1.inp -16.81101156813313 OK ( 0.95 sec) hlsd_2.inp -16.81101156813313 OK ( 1.42 sec) hlsd_3.inp -16.81101156813313 OK ( 0.91 sec) hlsd_4.inp -16.81101156813313 OK ( 0.89 sec) hlsd_5.inp -16.81101156813313 OK ( 1.24 sec) hlsd_6.inp -16.80070757658131 OK ( 1.04 sec) hlsd_7.inp -16.80070757658131 OK ( 1.03 sec) hlsd_8.inp -16.80070757658131 OK ( 1.65 sec) hlsd_9.inp -16.80070757658131 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hirshfeld (181 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-1 (193 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.89 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.98 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.74 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 7.27 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 7.15 sec) o2-gapw-uks-4.inp 0.766294E+03 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-5 (178 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-4 (194 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 6.14 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 6.34 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 6.52 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 7.67 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 11.34 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005365595 OK ( 7.55 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644223596 OK ( 6.97 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.29 sec) G0W0_OH_PBE.inp 11.80 OK ( 12.61 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.99 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 12.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gw-cubic (150 of 255) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-1 (195 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.61 sec) H2-vib_tc.inp -5.75148845 OK ( 6.74 sec) H2O-2.inp -17.14619644944920 OK ( 0.89 sec) H2O-3.inp -17.14553123442888 OK ( 1.19 sec) H2O-4.inp -17.14677584577016 OK ( 1.16 sec) ZrO.inp -62.20520122490163 OK ( 0.84 sec) Ar-12.inp -21.04251999575884 OK ( 1.06 sec) Ar-13.inp -21.12624107439688 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-2-1 (187 of 255) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-chi-1 (196 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.07 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 1.07 sec) fdeb_2.inp - OK ( 1.17 sec) fdeb_3.inp - OK ( 1.09 sec) fdeb_4.inp - OK ( 1.24 sec) fdeb_5.inp - OK ( 0.95 sec) fdeb_6.inp - OK ( 1.39 sec) fdeb_7.inp - OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/DFTB/regtest (189 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-14 (197 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 5.36 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 6.47 sec) Cu-H2-qmmm-image-2.inp -1.15440438005047 OK ( 5.24 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 8.79 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-image (182 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-10 (198 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 24.25 sec) acid_water_meta.inp -79.84585655596948 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-meta (184 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine (199 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.20 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.16 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.31 sec) epc_1.inp -5.77019903377017 OK ( 0.25 sec) epc_2.inp -5.77017237051011 OK ( 0.28 sec) epc_3.inp -5.77019903377017 OK ( 0.25 sec) epc_4.inp -5.77021119370205 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.49 sec) fdeb_2.inp - OK ( 1.04 sec) fdeb_3.inp - OK ( 1.10 sec) fdeb_4.inp - OK ( 1.63 sec) fdeb_5.inp - OK ( 1.43 sec) fdeb_6.inp - OK ( 1.65 sec) fdeb_7.inp - OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/xTB/regtest (190 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-1 (200 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 4.02 sec) 2gly_IT-NEB-CV.inp -1.78745287534023 OK ( 5.16 sec) 2gly_IT-NEB-CV-res.inp -1.79824935532506 OK ( 1.87 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295152434 OK ( 9.47 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84576766189213 OK ( 9.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-4 (183 of 255) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest_2 (201 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494654 OK ( 14.15 sec) H2O-02.inp -17.157097357546618 OK ( 14.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-2 (185 of 255) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-1 (202 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428984769 OK ( 17.39 sec) input_shell.inp -178.836492432517986 OK ( 16.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-shell-pol (179 of 255) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-2 (203 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113907 OK ( 3.80 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.37 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.52 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.43 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.34 sec) dftd3src1.inp -0.02610167828267 OK ( 5.98 sec) dftd3src2.inp -0.01190472610032 OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dft-vdw-corr-1 (188 of 255) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-2-erf (204 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.29 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.12 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 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 ( 1.18 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.16 sec) argon.inp -0.211229963864E+00 OK ( 0.92 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.71 sec) water_1.inp 0.374760458659E-02 OK ( 1.08 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.14 sec) water_2.inp 0.268336530288E-02 OK ( 1.12 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-1-1 (195 of 255) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-md-lgvregion (205 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.10 sec) HeH-cdft-secant.inp -2.43380161367001 OK ( 2.88 sec) HeH-cdft-broyden-bt1.inp -2.43247404298194 OK ( 4.44 sec) HeH-cdft-broyden-bt2.inp -2.43226496743131 OK ( 4.36 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787469134 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-4-1 (193 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-2-swave (206 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.64 sec) crys_per_qmmm_anal.inp -0.03306937253926 OK ( 2.46 sec) crys_per_qmmm_spln.inp -0.03306936689200 OK ( 2.75 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.52 sec) acn-qmmm-re.inp -14.78512402427807 OK ( 0.74 sec) acn-conn-1.inp -291.98859227637462 OK ( 2.68 sec) wat_nacl.inp -16.691503876245207 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-4 (194 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-8 (207 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730753 OK ( 2.65 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.37 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 7.85 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 7.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-gapw (192 of 255) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-2 (208 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.05 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.21 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.98 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.16 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.19 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.30 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 ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.02 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 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 ( 0.03 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 ( 0.06 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-14 (197 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-eda (209 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.16 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.18 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.11 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.21 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.16 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.70 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.65 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.71 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.74 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.36 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.50 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.62 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.25 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.78 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.84 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-10 (198 of 255) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.80 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.80 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.76 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.75 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.57 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.80 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.69 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.81 sec) Si_tersoff_qmmm.inp -3418.06809308951324 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/SE/regtest_2 (201 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-gauss (210 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-3 (211 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 2.22 sec) water-cdft-1.inp 7.980507208154 OK ( 0.52 sec) water-cdft-2.inp 7.980507208154 OK ( 0.48 sec) water-cdft-3.inp 7.980507208154 OK ( 0.52 sec) water-cdft-4.inp 7.980507208154 OK ( 0.49 sec) water-cdft-5.inp 7.980507208154 OK ( 0.49 sec) water-cdft-6.inp 7.980507208154 OK ( 0.45 sec) water-cdft-9.inp 9.993315307080 OK ( 5.64 sec) water-cdft-7.inp 7.895327942825 OK ( 0.43 sec) water-cdft-8.inp 7.980463707323 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-1 (200 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-epr-2 (212 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.38 sec) NO2-ROKS.inp -203.77833570926845 OK ( 2.80 sec) C-levelshift.inp -37.44694658478139 OK ( 1.74 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.92 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gapw-2 (203 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-1-vib (213 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.44 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.20 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.42 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-chi-1 (196 of 255) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-all-electron (214 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 1.01 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 0.94 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 1.21 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 1.08 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 1.74 sec) o2_ot_refine_2.inp -31.29867256671335 OK ( 1.64 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 1.98 sec) o2_ot_refine_diis_2.inp -31.26277230138912 OK ( 1.93 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.61 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine (199 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-1 (215 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566766 OK ( 22.09 sec) C2H4_GRRM.inp -13.92453880694708 OK ( 0.37 sec) h2o_GRRM.inp 1465.675518 OK ( 3.53 sec) C2H4_frozen_GRRM.inp -13.92453880694709 OK ( 0.33 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.55 sec) C2H4_SCINE.inp -13.13721155240747 OK ( 0.68 sec) h2o_SCINE.inp 1465.675518 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-gpw-9 (191 of 255) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FARMING/regtest-1 (216 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006953 OK ( 7.78 sec) Li.inp -7.442887463667542 OK ( 9.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mp2-1 (202 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-1 (217 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125532 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554816 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093018 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138501 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 2.18 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.11 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-2-erf (204 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-9 (218 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/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 ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.02 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-gauss (210 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine-3 (219 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.86 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.45 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.40 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.55 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.39 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.55 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.64 sec) HeH-cdft-5.inp 0.1451730892923 OK ( 0.89 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 0.96 sec) HeH-cdft-7.inp 0.1451730892925 OK ( 0.93 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.39 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-2 (208 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-11 (220 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030230 OK ( 1.61 sec) langevin_regions-2.inp -34.29678091855057 OK ( 1.60 sec) langevin_regions-3.inp -34.28350497030247 OK ( 1.57 sec) langevin_regions-4.inp -34.28727330165425 OK ( 1.55 sec) langevin_regions-5.inp -34.36743843099372 OK ( 2.39 sec) langevin_regions-6.inp -34.36335813031073 OK ( 2.15 sec) langevin_regions-7.inp -34.37404120267972 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-md-lgvregion (205 of 255) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-as (221 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053323 OK ( 13.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-eda (209 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-1 (222 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744066 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733209 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-2-swave (206 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-13 (223 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.89 sec) farming-2.inp - OK ( 0.85 sec) farming-3.inp - OK ( 0.82 sec) farming-4.inp - OK ( 0.88 sec) farming-5.inp - OK ( 0.96 sec) farming-6.inp - OK ( 0.75 sec) farming-7.inp - OK ( 0.75 sec) farming-8.inp - OK ( 0.72 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FARMING/regtest-1 (216 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-3 (224 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.10 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.74 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-all-electron (214 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-2 (225 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.74 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.61 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-epr-2 (212 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-3-1 (226 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.23 sec) G87_2.inp -0.145433971013E+01 OK ( 3.51 sec) G96.inp -0.136974966200E+01 OK ( 3.37 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.55 sec) water.inp -0.217671791223E-04 OK ( 1.20 sec) water_vel.inp 0.326955141887E-03 OK ( 1.02 sec) water_2.inp 0.210987116850E-02 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-8 (207 of 255) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mom-1 (227 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316933E-02 OK ( 3.56 sec) LiH-stress-lda-uks.inp -5.41331233602E-02 OK ( 5.20 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 4.96 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 8.31 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.55 sec) SiC-stress-tpss.inp 1.33145056114E+00 OK ( 25.31 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 7.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-stress (180 of 255) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-1 (228 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880804 OK ( 1.98 sec) wfn_ex2.inp -636.12635360968125 OK ( 1.87 sec) wfn_ex3.inp -636.12635356503267 OK ( 2.13 sec) wfn_ex4.inp -636.12635359100977 OK ( 2.43 sec) H2O-4.inp -636.04298707602766 OK ( 3.53 sec) LiH.inp 1.04528094398E+01 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-3 (211 of 255) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-3 (229 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088578 OK ( 3.05 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104156 OK ( 3.15 sec) H2O-hybrid-pbe0.inp -76.31995335312676 OK ( 3.02 sec) H2O-hybrid-b3lyp.inp -76.37338940401858 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hybrid-1 (215 of 255) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/optimize_input/regtest-1 (230 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.71 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.37 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.37 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-9 (218 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-spin-spin-1 (231 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.58 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.55 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232901 OK ( 0.77 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232907 OK ( 0.84 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.34 sec) h2o_ot_refine_4.inp -17.11857283464192 OK ( 0.33 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.50 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.44 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849783376 OK ( 0.22 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-refine-3 (219 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-properties/resp (232 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.33 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 ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.37 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-11 (220 of 255) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-2 (233 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.45 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.83 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/optimize_input/regtest-1 (230 of 255) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-1 (234 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.91 sec) He_pao_initguess_exp.inp -2.888972913350861 OK ( 0.59 sec) He_pao_initguess_fock.inp -2.888972913350861 OK ( 0.56 sec) He_pao_initguess_rotinv.inp -2.888972913350861 OK ( 0.55 sec) He_pao_initguess_gth.inp -2.888972913350861 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-pao-3 (229 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-field (235 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775118 OK ( 1.07 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.21 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-2020-12-05_12-24-58/tests/NEB/regtest-1 (228 of 255) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-3 (236 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.91 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.80 sec) H2-rtp.inp -0.90223968349592 OK ( 1.14 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.47 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.16 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rtp-1 (222 of 255) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-optbas (237 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.32 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.11 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SE/regtest-3-1 (234 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-linearscaling (238 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-field (235 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SWARM/regtest-glbopt-1 (239 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.67 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.88 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-1 (217 of 255) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/TAMC/regtest (240 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.06 sec) 2gly_DIIS-NEB.inp -2.62726002522031 OK ( 1.10 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.88 sec) 2gly_DIIS-SD-2.inp -1.06490775790864 OK ( 1.36 sec) 2gly_DIIS-DNEB.inp -1.91989337360324 OK ( 1.26 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-2 (225 of 255) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.87 sec) ch4-gapw-issc-2.inp 0.1124123675279343E+01 OK ( 0.85 sec) no-gapw-issc-1.inp 0.2411285288232294E+03 OK ( 1.04 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.92 sec) he-polar-1.inp 0.136258E+02 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-spin-spin-1 (231 of 255) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS (241 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-3 (242 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.89 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.36 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 2.47 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572036 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-cdft-3-1 (226 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lsroks (243 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.22 sec) be.inp -14.49107600944470 OK ( 10.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-as (221 of 255) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-lrigpw (244 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.94 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.96 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.99 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.98 sec) h2o_pbe_t1.inp -16.96729857610820 OK ( 1.21 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 0.90 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-mom-1 (227 of 255) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-2 (245 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.30 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.31 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-3 (224 of 255) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-fftw (246 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 8.05 sec) check_ex_14.inp 0.005020140884419 OK ( 0.10 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-13 (223 of 255) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-libxc (247 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.28421951E-01 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/SWARM/regtest-glbopt-1 (239 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sto (248 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.58 sec) CH3OH_periodic.inp 2.456029 OK ( 0.53 sec) graphite.inp -1.073313 OK ( 2.54 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.43 sec) graphite_REPEAT.inp 0.006058 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-properties/resp (232 of 255) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-laplace-mp2-cubic (249 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.72 sec) w3-filter.inp -51.14051793253814 OK ( 1.19 sec) w3-filter-2.inp -78.30555080313479 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-linearscaling (238 of 255) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-4 (250 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/ATOM/regtest-libxc (247 of 255) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097342 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QMMM/QS/regtest-lrigpw (244 of 255) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.83 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NEB/regtest-3 (242 of 255) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-trustr (251 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nlmo (252 of 255) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-ri (253 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.80 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.65 sec) vib-mixed.inp 2160.693948 OK ( 3.55 sec) dip-mixed.inp -17.248506334912939 OK ( 0.96 sec) vib-int-mixed.inp 2284.489403 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ot-1-vib (213 of 255) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-gal19 (254 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983251 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-fftw (246 of 255) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NNP/regtest-1 (255 of 255) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lsroks O2.inp -31.43642997434299 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-lsroks (243 of 255) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171494 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/Fist/regtest-gal19 (254 of 255) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-2 (245 of 255) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.96 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nmr-2 (233 of 255) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845319 OK ( 1.60 sec) opt-1.inp -.46916008E+03 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-optbas (237 of 255) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 4.06 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/FE/regtest-3 (236 of 255) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/TAMC/regtest dimer.inp -31.336010774588974 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/TAMC/regtest (240 of 255) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sto H2O_t1.inp -75.65968909945605 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-sto (248 of 255) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS C.inp -5.33863059845552 OK ( 6.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS (241 of 255) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.91 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.84 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.83 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 0.76 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154342 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160790 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.67 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.65 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154342 OK ( 0.68 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154342 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154349 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-dm-ls-scf-4 (250 of 255) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 10.26 sec) Si-nlmos.inp 118.5296581662 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-nlmo (252 of 255) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.35 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.17 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.91 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.98 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/NNP/regtest-1 (255 of 255) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720057 OK ( 9.36 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943463 OK ( 9.78 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943458 OK ( 9.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-ri-laplace-mp2-cubic (249 of 255) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596937 OK ( 6.68 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840163001 OK ( 6.52 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269155 OK ( 4.28 sec) Cubic_RPA_CH3.inp -7.414901056475185 OK ( 8.51 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952630 OK ( 5.94 sec) RPA_kpoints_H2O.inp -17.384612021186385 OK ( 40.98 sec) RPA_kpoints_H2O_batched.inp -17.384612021323388 OK ( 74.08 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519381 OK ( 11.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-rpa-cubic-scaling (165 of 255) done in 162.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782856 OK ( 9.29 sec) FHchain-dogleg.inp -99.282984855903962 OK ( 24.75 sec) water-ionic-md-cauchy.inp -33.942337065602658 OK ( 3.60 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 12.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-almo-trustr (251 of 255) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524362660 OK ( 3.76 sec) H2O-hfx-identity.inp -75.70775582875703 OK ( 2.43 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462804 OK ( 11.43 sec) H2O-hybrid-b3lyp.inp -76.15358900493952 OK ( 0.97 sec) CH-hfx-ri-mo.inp -37.91967383839850 OK ( 0.65 sec) CH-hfx-ri-rho.inp -38.26006228320964 OK ( 13.94 sec) CH3-ADMM.inp -7.36918928538400 OK ( 4.80 sec) CH3-hfx-converged.inp -7.21317273074634 OK ( 15.79 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949208547 OK ( 23.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/tests/QS/regtest-hfx-ri (253 of 255) done in 80.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/Fist/regtest-1-4/multipole_charge.dbg_st.inp.out : DEBUG| Sum of differences : ref = 0.000000001737 new = 0.000000001739 relative error : 1.15008626e-03 > numerical tolerance = 1.0E-03 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-24-58 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=102.67, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=42.37719999999995, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.362800000000007, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=18.161999999999985, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=11.644000000000005, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.856000000000003, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3328 Total number of tests 3329 GREPME 0 1 3328 0 3329 X Summary: correct: 3328 / 3329; wrong: 1; 17min Status: FAILED -------------------------------------------------------------------------- Regtest took 1009.00 seconds. -------------------------------------------------------------------------- Sat Dec 5 12:41:46 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-12-05 12:41:47+00:00