StartDate: 2021-08-05 12:18:36+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 678222b2ef1bc1335169d8180dfd8f46d0d86354 CommitTime: 2021-08-05 07:52:41 +0200 CommitAuthor: Matthias Krack CommitSubject: Adjust references Trying to pull image cp2k-toolchain-gcc9... success :-) Trying to pull image cp2k-gcc9... success :-) #################### Running Image cp2k-gcc9 #################### ========== Fetching Git Commit ========== CommitSHA: 678222b2ef1bc1335169d8180dfd8f46d0d86354 CommitTime: 2021-08-05 07:52:41 +0200 CommitAuthor: Matthias Krack CommitSubject: Adjust references ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 58 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 Thu Aug 5 12:24:56 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56 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: 678222b2ef1bc1335169d8180dfd8f46d0d86354 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: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 CommitTime: 2021-08-05 07:52:41 +0200 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Adjust references --------------------------- 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 115520 115520 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 -D__LIBVORI # 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-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -std=c11 -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-5.1.5/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-5.1.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.5/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' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.8.10 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- 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-2021-08-05_12-24-56/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 (0x00007fffc5bc5000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f88ff803000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f88ff7e0000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f88ff5da000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f88ff5d1000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f88fd442000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f88fd260000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f88fcf98000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f88fce49000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f88fce1d000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f88fcddb000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f88fcdbe000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f88fcbcc000) /lib64/ld-linux-x86-64.so.2 (0x00007f8903d51000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f88fcb82000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib libvori libbqb Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 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 TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius 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-pexsi : missing required feature : pexsi 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-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping Fist/regtest-quip : missing required feature : quip Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/test/UNIT/parallel_rng_types_unittest (1 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/UNIT/parallel_rng_types_unittest (1 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/test/UNIT/memory_utilities_unittest (2 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/UNIT/memory_utilities_unittest (2 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/test/UNIT/libcp2k_unittest (3 of 263) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/test/UNIT/grid_unittest (4 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST/libvori (5 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST/libbqb (6 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-5 (7 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/UNIT/libcp2k_unittest (3 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Pimd/regtest-1 (8 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/UNIT/grid_unittest (4 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Pimd/regtest-2 (9 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-2 (10 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-embed (11 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rpa-cubic-scaling (12 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-2 (13 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-gapw (14 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-scc-2 (15 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-p-efield (16 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-1 (17 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-2 (18 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-4 (19 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pod (20 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST/libvori test_01.inp - OK ( 11.54 sec) test_02.inp - OK ( 23.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST/libvori (5 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-3 (21 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST/libbqb test_01.inp - OK ( 39.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST/libbqb (6 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-scc (22 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 13.36 sec) helium-pbe-4A.inp -5.08059541394350 OK ( 16.90 sec) helium-pbe-5A.inp -5.08297666386550 OK ( 9.98 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 15.74 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 40.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pod (20 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-xastdp (23 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331313120E+02 OK ( 37.35 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 33.33 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 15.29 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 14.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-2 (18 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx (24 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 8.58 sec) h2o_polar.inp 0.164538039002E+02 OK ( 13.77 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.99 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.14 sec) h2o_gga.inp 0.163373158129E+02 OK ( 29.00 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 31.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-1 (17 of 263) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-diag (25 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.66 sec) base2.inp -4.08611630192435 OK ( 4.38 sec) base3.inp -4.08519715577319 OK ( 8.36 sec) str1.inp -4.08612900850098 OK ( 9.37 sec) str2.inp -32.67544573650541 OK ( 49.90 sec) str3.inp -4.08521550626912 OK ( 41.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-scc-2 (15 of 263) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rel (26 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918448 OK ( 8.83 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918452 OK ( 8.53 sec) CH3-BP-CAUCHY.inp -7.34857884918450 OK ( 9.09 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959435 OK ( 5.90 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 11.70 sec) H2O-ADMMP-OPTX.inp -16.84585714177484 OK ( 3.22 sec) O2-triplet-ADMMS.inp -31.32005439227480 OK ( 24.57 sec) MD-1.inp -8.05212222523933 OK ( 19.71 sec) H2-geo-ALL.inp -1.15560300364531 OK ( 12.84 sec) MD-2-ALL.inp -8.05318571883500 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-gapw (14 of 263) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-3 (27 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861403 OK ( 2.47 sec) H2O-field-gopt-lsd.inp -16.84348812829951 OK ( 4.42 sec) H2O-field.inp -15.90320150373297 OK ( 1.13 sec) H2O-field-lsd.inp -15.92914916395198 OK ( 1.00 sec) HF-field.inp -24.70767796237116 OK ( 5.30 sec) HF-field-gopt.inp -24.70292863028878 OK ( 15.23 sec) HF-field-debug.inp - OK ( 23.47 sec) HF-dfilter-debug.inp - OK ( 15.32 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 9.95 sec) HF-dfield.inp -24.70404339826418 OK ( 4.49 sec) HF-dfield-debug.inp - OK ( 21.58 sec) HF-loc-field.inp -24.70412191165742 OK ( 4.14 sec) HF-loc-field-gopt.inp -24.72100063320893 OK ( 12.37 sec) HF-loc-field-debug.inp - OK ( 9.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-p-efield (16 of 263) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw2x (28 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.91 sec) hcn_ts_r.inp 0.0841824076 OK ( 3.97 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.96 sec) hcn_ts_fix_e.inp -0.0641024014 OK ( 9.13 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.25 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.27 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.02 sec) hcn_md.inp -16.50121471895423 OK ( 5.56 sec) hcn_meta_coord.inp -16.65113632013800 OK ( 6.01 sec) hcn_meta_chaincoord.inp -16.64019903493696 OK ( 5.43 sec) hcn_meta_chaincoord_kind.inp -16.64019903493694 OK ( 5.44 sec) H2O_meta_pop.inp -17.15519746168865 OK ( 5.28 sec) H2O_meta_langevin.inp -17.16840571960829 OK ( 7.06 sec) Au13ico_mtd.inp -433.32355790141094 OK ( 15.92 sec) Au12_rmsd_AB_mtd.inp -397.79481882170609 OK ( 11.27 sec) Au12_rmsd_A_mtd.inp -397.77606915973138 OK ( 10.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-3 (21 of 263) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ls-rtp (29 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595068 OK ( 5.86 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840161033 OK ( 6.11 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268144 OK ( 4.15 sec) Cubic_RPA_CH3.inp -7.414901056475020 OK ( 9.57 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950644 OK ( 5.89 sec) RPA_kpoints_H2O.inp -17.384612021186562 OK ( 38.33 sec) RPA_kpoints_H2O_batched.inp -17.384612021323573 OK ( 79.06 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519566 OK ( 15.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rpa-cubic-scaling (12 of 263) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-qps (30 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329216 OK ( 1.07 sec) H2O_pao_exp.inp -17.202700832968358 OK ( 9.63 sec) H2O_pao_fock.inp -17.202700809208757 OK ( 23.40 sec) H2O_pao_rotinv.inp -17.202692125267131 OK ( 45.14 sec) H2O_pao_eq_prim.inp -17.202700829854841 OK ( 0.77 sec) H2O_pao_gth.inp -17.202684748187821 OK ( 20.18 sec) H2O_pao_exp_cluster.inp -17.202700830167231 OK ( 0.79 sec) H2O_pao_exp_cluster_sp.inp -17.202702133216107 OK ( 0.65 sec) H2O_pao_exp_sp.inp -17.202700080205449 OK ( 0.75 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.05 sec) H2O_pao_exp_hybrid.inp -17.202700830087185 OK ( 3.98 sec) H2O_pao_fock_hybrid.inp -17.202700806801705 OK ( 6.18 sec) H2O_pao_rotinv_hybrid.inp -17.202694064355345 OK ( 15.95 sec) H2O_pao_gth_hybrid.inp -17.202681595947652 OK ( 1.95 sec) H2O_ref2.inp -17.202822380856791 OK ( 1.45 sec) H2O_pao_rotinv_restart.inp -17.202811345570790 OK ( 1.31 sec) H2O_pao_check_grad.inp - OK ( 9.36 sec) H2O_pao_mixing.inp -17.204697953018261 OK ( 11.23 sec) H2O_pao_minimal.inp -17.140031230471727 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-2 (10 of 263) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-pseudo (31 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.19 sec) H2O-6.inp -17.14603641519601 OK ( 0.49 sec) H2-geo-1.inp -0.58531808516552 OK ( 0.88 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.35 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.13 sec) H2-geo-4.inp -1.09108573600833 OK ( 5.63 sec) H2-geo-5.inp -1.15154865139492 OK ( 14.89 sec) Cu.inp -64.51883502594850 OK ( 0.98 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.63 sec) H2O-debug-2.inp -16.00183627257293 OK ( 1.28 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.84 sec) H2O-debug-4.inp -15.74262975093195 OK ( 1.17 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.73 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.10 sec) H2O-debug-7.inp -34.01122049555034 OK ( 10.81 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.91 sec) test-pdb.inp -115.77996962516342 OK ( 3.10 sec) H2O+SC.inp - OK ( 1.80 sec) spin_restraint.inp -4.63868802467825 OK ( 2.56 sec) H2O-meta_g.inp -17.16168353866057 OK ( 3.99 sec) H2O-meta_hydro.inp -77.65379785769190 OK ( 4.25 sec) H2O-7.inp -17.14737299451045 OK ( 1.70 sec) H2O_wavelet_free.inp -16.59417144640718 OK ( 1.24 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 1.45 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 0.95 sec) NO2-EFG-1.inp 0.2895206349781159E+00 OK ( 0.98 sec) H2O-8.inp -16.99998002342145 OK ( 0.95 sec) H2O-9.inp -17.16151288984376 OK ( 7.11 sec) H.inp -0.40345508311902 OK ( 0.86 sec) basis_none_1.inp -17.10569678759896 OK ( 12.04 sec) basis_none_2.inp -17.11076726695871 OK ( 10.58 sec) cell-1.inp -21.0495583581 OK ( 0.80 sec) cell-2.inp -21.0496558677 OK ( 0.84 sec) He3_multi_ddapc.inp -7.33496693552166 OK ( 1.40 sec) N.inp -9.66927782045849 OK ( 0.59 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.60 sec) h2o-otdiag.inp -17.09951347030501 OK ( 2.50 sec) h2o-diag.inp -16.10105776251690 OK ( 0.40 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.93 sec) h2o-otdiag-lsd.inp -12.43939517338352 OK ( 2.65 sec) H2O-extpot.inp -17.140002715569011 OK ( 5.75 sec) H-extpot.inp 0.367583149161543 OK ( 2.46 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 8.57 sec) H2O-read_cube.inp -17.165069594404667 OK ( 2.66 sec) 2H2O_meta_welltemp.inp -34.16302155139739 OK ( 2.44 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.40 sec) H2O-gapw.inp -17.13880431623732 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-4 (19 of 263) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-7-1 (32 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 31.87 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 30.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-debug-3 (27 of 263) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest-force-mixing (33 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.04 sec) He2-cdft-diag-1.inp -4.526329437291811 OK ( 2.44 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 2.12 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.06 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.03 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 1.01 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 1.53 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.11 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 0.89 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112325322 OK ( 1.96 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417475441 OK ( 1.88 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790141271 OK ( 1.14 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520527 OK ( 12.30 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492522 OK ( 12.46 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423449 OK ( 14.87 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177515 OK ( 13.99 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401440 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-diag (25 of 263) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-8 (34 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.39 sec) ch2o-2.inp -5.75087368892707 OK ( 0.18 sec) ch2o-3.inp -5.75463060809440 OK ( 0.68 sec) H+.inp 0.23499952945092 OK ( 0.73 sec) ch2o-4.inp -5.75087369849485 OK ( 0.53 sec) ch2o-5.inp -5.75463063389098 OK ( 1.47 sec) ch2o.inp -5.75087391751537 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.14 sec) ch2o-p.inp -5.75087391754636 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134771 OK ( 3.73 sec) h2o-2.inp -130.54671457542983 OK ( 3.12 sec) h2o-3.inp -130.53135445145836 OK ( 4.45 sec) h2o-4.inp -130.55701202522681 OK ( 4.27 sec) h2o.inp -130.41378131485675 OK ( 1.82 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.36 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.35 sec) ch2o-ot2.inp -5.60300975790433 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.18 sec) h2o-5.inp -130.55701160134771 OK ( 3.79 sec) test-lsd.inp -5.75878702495207 OK ( 0.78 sec) fa_atprop.inp -5.75463073188988 OK ( 0.31 sec) fa2_atprop.inp -5.75087391754636 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129308 OK ( 10.69 sec) h2o_md.inp -130.43511524968491 OK ( 6.35 sec) h2o_emd.inp -4.06522754234820 OK ( 2.35 sec) h2o_rtp.inp -4.06552855730936 OK ( 1.08 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.86 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.00 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.69 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.90 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.87 sec) h2o_disp3.inp -130.76542984866680 OK ( 8.05 sec) h2o-6.inp -131.25337252595807 OK ( 9.55 sec) h2o-7.inp -131.26536755467671 OK ( 11.56 sec) h2o-atprop1.inp -130.77763634728410 OK ( 11.76 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.12 sec) h2o-atprop3.inp -131.33465894123009 OK ( 6.46 sec) c_kp1.inp -13.76936383448729 OK ( 7.66 sec) c_kp2.inp -13.76786043591555 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-scc (22 of 263) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-1 (35 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rel h2o-1.inp -75.93975427735974 OK ( 4.66 sec) h2o-2.inp -75.93978939363694 OK ( 4.53 sec) h2o-3.inp -75.94409355460908 OK ( 15.77 sec) h2o-4.inp -75.95928403998178 OK ( 16.51 sec) h2o-5.inp -75.51398967181970 OK ( 14.94 sec) Hg_rel.inp -19596.66535602818112 OK ( 22.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rel (26 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot (36 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385553145 OK ( 14.47 sec) H2O_H2_pbe_mp2.inp -18.317851247004320 OK ( 22.45 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815244 OK ( 8.24 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805933255 OK ( 54.62 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711930 OK ( 7.40 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558187 OK ( 6.80 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 13.56 sec) H2O_H2_pbe_grid.inp -18.324624975505678 OK ( 13.56 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387294 OK ( 6.49 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 5.76 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.42 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765871 OK ( 20.91 sec) H2O_H2_pbe_FAB.inp -18.382658543410674 OK ( 17.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-embed (11 of 263) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-grad (37 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 38.38 sec) ice.inp -46.31849039724643 OK ( 13.80 sec) ice2.inp -46.30633640910418 OK ( 32.90 sec) Ru_geo.inp -7.01246011343472 OK ( 18.85 sec) ef_stress1.inp - OK ( 27.56 sec) ef_stress2.inp - OK ( 3.79 sec) ef_stress3.inp - OK ( 70.48 sec) ef_stress4.inp - OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-5 (7 of 263) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-plus_u (38 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.39 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.54 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.28 sec) H2O-B3LYP-full-restart.inp - OK ( 1.38 sec) CO-PBE0.inp 519.471902 OK ( 5.82 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.89 sec) H2O-32-ot_solver.inp 500.422869 OK ( 17.65 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.94 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.84 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 3.42 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.06 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.55 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 17.50 sec) CH3-PBE-uks.inp 265.243341 OK ( 14.54 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.42 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-xastdp (23 of 263) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-3 (39 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 9.21 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 8.38 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 6.45 sec) O2-HF-uks.inp 524.866496 OK ( 2.95 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 22.21 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 3.22 sec) Ne-pbc-truncated.inp 919.922795 OK ( 4.34 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 8.74 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 11.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw2x (28 of 263) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-3 (40 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 35.33 sec) Ar_2.inp -1055.79170847232967 OK ( 3.06 sec) Ar_3.inp -1055.30526447111015 OK ( 3.53 sec) Al_1_4.inp -8.27931596571899 OK ( 23.29 sec) H_sym.inp - OK ( 0.98 sec) cc1.inp -45.64761389790399 OK ( 28.86 sec) cc2.inp -46.03625569798451 OK ( 29.88 sec) C_bs.inp -11.26359819446578 OK ( 2.23 sec) C_band1.inp -45.08915810850808 OK ( 10.67 sec) C_band2.inp -45.08915810850808 OK ( 10.57 sec) C_band3.inp -45.08903830921201 OK ( 13.93 sec) ccn1.inp 12.8455 OK ( 8.49 sec) ccn2.inp 12.8456 OK ( 13.61 sec) ccn3.inp 3.7586 OK ( 4.76 sec) ccn4.inp 3.7586 OK ( 7.82 sec) cc2_lri.inp -55.63725190500514 OK ( 19.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-2 (13 of 263) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ec (41 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 1.86 sec) H2O-hfx-2.inp -75.88215405089177 OK ( 1.97 sec) H2O-hfx-3.inp -75.90339016479578 OK ( 2.07 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.91 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.04 sec) H2O_pw.inp -3.7204188635 OK ( 3.49 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.38 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.08 sec) 4H2O-disk.inp -301.75610704462946 OK ( 6.46 sec) 4H2O-mix-disk-ram.inp -301.75610704463145 OK ( 6.66 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462997 OK ( 16.39 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.72 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.17 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.79 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 2.02 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.95 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 4.75 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 4.66 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.06 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx (24 of 263) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-2 (42 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055963 OK ( 3.59 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 2.98 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 1.59 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.87 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.29 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.72 sec) H2O-ls-emd-scf-restart.inp -17.08906866055963 OK ( 1.10 sec) H2O-ls-emd-mcweeny.inp -17.08906866055963 OK ( 3.01 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336600 OK ( 1.08 sec) emd-KG.inp -18.11820168769548 OK ( 2.44 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.84 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.06 sec) H2O-ls-emd-mixing.inp -17.08894042536512 OK ( 5.66 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 50.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ls-rtp (29 of 263) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-3 (43 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083556410 OK ( 8.72 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083162786 OK ( 26.76 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.36 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 3.40 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905322 OK ( 25.21 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257260 OK ( 34.72 sec) O2-triplett-ADMMS.inp -31.21968910762556 OK ( 6.25 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-qps (30 of 263) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-1 (44 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.80 sec) H2O-rks-otcg.inp 0.00810424619618 OK ( 2.45 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.99 sec) H2O-uks-otcg.inp 0.00708256745347 OK ( 3.36 sec) H2O-rks-diag-mulliken.inp 0.04016461029715 OK ( 2.06 sec) H2O-rks-otcg-mulliken.inp 0.04016161496611 OK ( 5.23 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 2.08 sec) H2O-uks-otcg-mulliken.inp 0.04340807378290 OK ( 7.71 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 0.93 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.46 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.45 sec) H2O-uks-otcg-lowdin.inp 0.08365011953183 OK ( 1.27 sec) H2O-rks-u_ramping.inp 0.04016157901815 OK ( 6.10 sec) H2O-uks-u_ramping.inp 0.04016672560951 OK ( 8.84 sec) H2O-rks-u_ramping_reset.inp 0.04016030368716 OK ( 7.79 sec) H2O-uks-u_ramping_reset.inp 0.04016518518246 OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-plus_u (38 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-1 (45 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.88 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.24 sec) ch2o_lsd.inp -7.19650182424154 OK ( 1.66 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.55 sec) tmol.inp -41.90853885813244 OK ( 0.70 sec) h2.inp -1.03458111733093 OK ( 0.34 sec) h2_kab.inp -0.99816595710837 OK ( 0.41 sec) h2o-md.inp -185.14802701162753 OK ( 11.20 sec) h2o_str.inp -5.76547341028039 OK ( 3.71 sec) h2o-atprop.inp -185.16704903779586 OK ( 13.21 sec) h2o-atprop0.inp -187.45499307089045 OK ( 2.10 sec) si_geo.inp -14.55678348978412 OK ( 2.80 sec) si_kp.inp -14.75431646565681 OK ( 30.83 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.16 sec) ghost.inp -1.03458109975585 OK ( 0.17 sec) ghost_md.inp -2.07200768390528 OK ( 0.74 sec) fhpot.inp -2.07119923291601 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-1 (35 of 263) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-1 (46 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153523 OK ( 1.21 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 2.54 sec) H2_H2O_ecprim.inp -18.407102543305776 OK ( 2.17 sec) 2H2O_ecmao.inp -34.083890171069193 OK ( 8.90 sec) 2H2O_ecmao2.inp -34.502439004068556 OK ( 34.80 sec) H2O_ec.inp -17.262953794247277 OK ( 1.75 sec) HF_ec_dipole.inp -24.891706036835362 OK ( 5.62 sec) HF_ec_field.inp -24.890870603139476 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ec (41 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-as-1 (47 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227250 OK ( 11.05 sec) C-HF-q4-semi.inp 7.4532330577 OK ( 9.32 sec) C-rsPBE-q4-semi.inp 7.3738760145 OK ( 8.45 sec) C-rsPBE-q4-num.inp 7.3738759746 OK ( 3.22 sec) C-rsPBE-q4-num-herm.inp 7.3738760436 OK ( 2.58 sec) H-B3LYP-q1.inp 2.5428631568 OK ( 10.79 sec) O-B97-q6.inp 30.4819188066 OK ( 10.06 sec) O-PBE0-q6.inp 2038.8604532847 OK ( 6.08 sec) O_KG.inp 0.9385716536E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.39 sec) C_nlcc_3.inp 21.5224679748 OK ( 6.73 sec) C_nlcc_4.inp 1463.2593475413 OK ( 22.22 sec) upf1.inp -5.352864657647 OK ( 0.61 sec) upf2.inp -5.363886120382 OK ( 0.60 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.29 sec) C_grb.inp -5.360945665362 OK ( 0.53 sec) C_grb2.inp -5.360945665362 OK ( 0.53 sec) Li_NLCC.inp 0.5527955347 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-pseudo (31 of 263) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-2 (48 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.43 sec) C2H4.inp -13.40449179131761 OK ( 1.90 sec) He2_ddapc_constraint.inp -5.12409717641072 OK ( 2.05 sec) He2_ddapc_constraint-2.inp -45.93918439319451 OK ( 1.96 sec) He2_ddapc_constraint-3.inp -6.83736408124406 OK ( 2.40 sec) He2_none.inp -5.14307655580282 OK ( 1.07 sec) He2_none_full_all.inp -5.14633419449013 OK ( 2.39 sec) He2_none_full_single.inp -5.14635296460526 OK ( 2.21 sec) He2_none_full_inverse.inp -5.14635321503278 OK ( 2.21 sec) He2_lumos.inp - OK ( 6.78 sec) H2O-geo-ot-evals.inp -16.79779859561350 OK ( 0.92 sec) H2O-geo-ot-mols.inp -33.56384349082020 OK ( 1.90 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 3.29 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 2.75 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.39 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 5.29 sec) H2O-geo-pdos_comp_list.inp -17.11090886166299 OK ( 4.59 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 3.32 sec) sic_ddapc_rt.inp -13.49756236388840 OK ( 1.30 sec) He2_ddapc_constraint-4.inp -5.11306984458355 OK ( 2.17 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 9.33 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.22 sec) sic_energy.inp -16.68885651353144 OK ( 0.54 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.39 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.22 sec) He_a_yz.inp -2.79892418663783 OK ( 0.22 sec) He_a_xy.inp -2.79892418663783 OK ( 0.24 sec) He_a_x.inp -2.79892988624904 OK ( 0.21 sec) He_a_y.inp -2.79892988624904 OK ( 0.26 sec) He_a_z.inp -2.79892988624904 OK ( 0.26 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 3.59 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot (36 of 263) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-12 (49 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 49.11 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 47.83 sec) w512_pint_nose.inp 9.5780711530209057 OK ( 2.68 sec) w512_pint_gle.inp -3.5646497002021804 OK ( 3.76 sec) w512_pint_pile.inp 3.1079980573535924 OK ( 5.82 sec) w512_pint_piglet.inp 218.99114652708707 OK ( 36.35 sec) w512_pint_qtb_fp0.inp 3.1097152626528688 OK ( 6.13 sec) w512_pint_qtb_fp1.inp 3.1102704018035130 OK ( 6.64 sec) w512_pint_qtb_fp1-1.restart 3.1548759203859689 OK ( 6.91 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.56 sec) he32_density.inp -2.1415575929544192E-005 OK ( 6.61 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 31.85 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.55 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 29.40 sec) water-in-helium-striding.inp 9.2149634888322965E-002 OK ( 28.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Pimd/regtest-2 (9 of 263) done in 302.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kg (50 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 89.47 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest-force-mixing (33 of 263) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa (51 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455326 OK ( 12.18 sec) H2O_grad_gpw.inp -16.990049557423173 OK ( 12.30 sec) H2_H2_no_freeHFX.inp -2.307711033963861 OK ( 6.76 sec) O2_dyn.inp -31.519148246527095 OK ( 8.26 sec) O2_dyn_mme.inp 0.50585576 OK ( 13.09 sec) CH_dyn_screen.inp -5.700371305137995 OK ( 10.67 sec) MOM_MP2_geoopt.inp -13.969021727364577 OK ( 11.20 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 18.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-grad (37 of 263) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-uks-1 (52 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 15.69 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 13.70 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 2.32 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 10.08 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 33.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-3 (40 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-libxc (53 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886795 OK ( 20.82 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 25.67 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 15.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-2 (42 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-2 (54 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.80 sec) H+.TI.inp 0.01842623370778 OK ( 0.71 sec) He2H-.inp -0.64219584509881 OK ( 0.41 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719564 OK ( 0.74 sec) He2H-bloechl.inp -0.33998448719888 OK ( 0.54 sec) H2O-bloechl.inp -17.15579833528773 OK ( 2.50 sec) H2O-bloechl-Spl.inp -17.15578542650512 OK ( 2.41 sec) H2O-bloechl-restraint.inp -17.14839328266466 OK ( 3.02 sec) CN.inp 0.751382 OK ( 0.47 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.31 sec) 2H2O_bsse.inp -0.000221 OK ( 1.53 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.04 sec) 3H2O_bsse.inp -1.271011 OK ( 2.76 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.01 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.67 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 0.99 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.71 sec) H2O-ref-1.inp -17.14023455320298 OK ( 0.99 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.72 sec) H2O-ata.inp -17.14619644944913 OK ( 0.91 sec) CN-lowdin.inp 1.000000 OK ( 0.48 sec) H-ROKS.inp -0.47437344093798 OK ( 1.07 sec) N-ROKS.inp -9.72861898224371 OK ( 0.74 sec) O2-ROKS.inp -31.86289250218325 OK ( 2.47 sec) H+solv1.inp -0.10460403923650 OK ( 2.16 sec) H2O-solv.inp -14.76967241543249 OK ( 2.00 sec) H2O-solv2.inp -14.76967241543248 OK ( 1.90 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.38 sec) dynamics.inp -15.53408184295595 OK ( 0.42 sec) CH3OH.inp - OK ( 0.53 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.62 sec) rsgrid-dist-3.inp -16.47649111001139 OK ( 2.04 sec) dynamics-2.inp -17.19699427513620 OK ( 1.96 sec) ghost_overlap.inp -17.10554013359493 OK ( 1.63 sec) ghost_overlap_vdw.inp -17.10561530430224 OK ( 1.99 sec) NO2-mulliken.inp 1.000000 OK ( 2.16 sec) NO2-lowdin.inp 1.000000 OK ( 2.09 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.81 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 5.27 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577860 OK ( 14.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-3 (39 of 263) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw-cubic (55 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.81 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.74 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.16 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.57 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.80 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.89 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.01 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.02 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.36 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.37 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.82 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.75 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.80 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.77 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.92 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.99 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.33 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.91 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.25 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.17 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.17 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.01 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.94 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.95 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.04 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.93 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.98 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.34 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.40 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.16 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.23 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.21 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.18 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.51 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.76 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.42 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.95 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.75 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.16 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.60 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.29 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.30 sec) UO2-4x4x4-core-shell-debug.inp 0.000013675166 OK ( 2.31 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.19 sec) UO2-4x4x4-autofit.inp -948.240950200199222 OK ( 1.40 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.20 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.32 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.26 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.16 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.17 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-7-1 (32 of 263) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-xc (56 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.43 sec) si8_broy_stm.inp -30.92831595126404 OK ( 2.95 sec) si8_broy_wc.inp 1902.3466355962 OK ( 2.42 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 2.95 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 2.72 sec) si8_broy_dav_t300.inp -30.97124289408614 OK ( 4.02 sec) si8_broy_dav_t300_r.inp -31.06536104797023 OK ( 5.01 sec) si8_broy_dav_t5000_r.inp -31.15851464117748 OK ( 3.34 sec) si8_broy_dav_t300_lsd.inp -30.97300207097205 OK ( 6.52 sec) si8_broy_std_md.inp -31.06548770703489 OK ( 8.60 sec) si8_broy_dav_md.inp -31.07283550686710 OK ( 8.97 sec) si8_broy_davsparse_md.inp -31.06607603274057 OK ( 8.89 sec) si8_broy_ch.inp -30.95911274385515 OK ( 6.84 sec) mao_1.inp -34.30168601758572 OK ( 9.59 sec) mao_2.inp -34.30168601758569 OK ( 9.37 sec) mao_3.inp -34.30168601758551 OK ( 10.08 sec) mao_4.inp -16.76483187199733 OK ( 10.98 sec) mao_5.inp -17.15424637321073 OK ( 2.91 sec) local_energy.inp -34.30165995965512 OK ( 3.96 sec) local_stress.inp -31.06560242697209 OK ( 13.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-8 (34 of 263) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-2 (57 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.20 sec) wfn_mix_1.inp -16.04727317023138 OK ( 1.91 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.63 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 5.77 sec) wfn_mix_loc-1.inp -16.86459883778916 OK ( 2.82 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 6.34 sec) wfn_mix_loc_mark-1.inp -16.75084004876559 OK ( 2.03 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.85 sec) H2O-delta-01.inp -16.81088193411485 OK ( 10.18 sec) H2O-delta-02.inp -17.17819891050900 OK ( 4.70 sec) H2O-delta-03.inp -16.81088185881686 OK ( 10.44 sec) H2O-delta-04.inp -17.17819854564586 OK ( 5.03 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-3 (43 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-2-2 (58 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.10 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.24 sec) h2o_pint_qs_nve.inp -17.137404051037048 OK ( 9.95 sec) h2o_pint_qs_nose.inp -17.129537082566625 OK ( 9.99 sec) h2o_pint_qs_nose_restart.inp -17.129536882619863 OK ( 9.73 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.18 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.24 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.16 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544192E-005 OK ( 54.77 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 54.46 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 54.41 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 52.90 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 50.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Pimd/regtest-1 (8 of 263) done in 341.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-1 (59 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.17 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.79 sec) H2O-field.inp - OK ( 7.42 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.82 sec) HF-field.inp -5.62817044142137 OK ( 1.53 sec) HF-field-gopt.inp -5.66007154666652 OK ( 0.82 sec) HF-field-debug.inp - OK ( 9.28 sec) HF-dfilter-debug.inp - OK ( 5.08 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.00 sec) HF-dfield.inp -5.66099020966660 OK ( 0.79 sec) HF-dfield-debug.inp - OK ( 5.02 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248296792 OK ( 1.33 sec) HF-loc-field-debug.inp - OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-2 (48 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa-axk (60 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 0.93 sec) H2_pao_exp.inp -1.160920889695207 OK ( 11.54 sec) H2_pao_fock.inp -1.160920879048621 OK ( 10.02 sec) H2_pao_rotinv.inp -1.160920882476150 OK ( 3.29 sec) H2_pao_gth.inp -1.160920853947383 OK ( 6.47 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.68 sec) H2_pao_exp_checkgrad.inp - OK ( 1.37 sec) H2_pao_fock_checkgrad.inp - OK ( 3.15 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.06 sec) H2_pao_gth_checkgrad.inp - OK ( 5.27 sec) H2_pao_fock_checkforces.inp - OK ( 3.62 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.54 sec) H2O_hybrid_ML.inp -17.187378917549065 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-1 (44 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-1 (61 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328895 OK ( 0.30 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 4.77 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.75 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 0.92 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.71 sec) H2O-qmmm-gauss-5.inp -16.86188849951850 OK ( 0.69 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.81 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.72 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.65 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.58 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.66 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.90 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.79 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.56 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.22 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.39 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.71 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.37 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.35 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.43 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.16 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134871 OK ( 12.79 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 19.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-1 (45 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-wfn-fitting (62 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672848 OK ( 31.06 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 21.15 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 10.95 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 13.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-1 (46 of 263) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lvlshift (63 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kg H2_MD.inp -3.154884783224265 OK ( 11.31 sec) H2_MD-2.inp -3.154887849778122 OK ( 8.74 sec) H2_MD-3.inp -2.128219668105999 OK ( 5.80 sec) H2-libxc.inp -3.045353063882906 OK ( 0.58 sec) H2-libxc-ot.inp -3.045353063674068 OK ( 2.13 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 1.08 sec) geo-phase-1.inp -2.229629395346471 OK ( 13.47 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444294 OK ( 0.93 sec) H2_KG-2.inp -3.226998427372473 OK ( 3.15 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 0.99 sec) H2_H2O-xcLLP.inp -18.143534965542077 OK ( 1.16 sec) H2_H2O-xcPW86.inp -18.143043341041846 OK ( 1.19 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 0.99 sec) H2_H2O-xcT92.inp -18.143724635395117 OK ( 1.47 sec) H2_H2O_ks.inp -18.130229623675397 OK ( 2.04 sec) H2_H2O_lsks.inp -18.130225855669185 OK ( 1.75 sec) H2-none.inp -3.359680149736767 OK ( 1.84 sec) H2_H2O-vdW.inp -18.149003391709385 OK ( 1.33 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.69 sec) H2_H2O-kglri.inp -18.315743017565481 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kg (50 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw (64 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376190 OK ( 7.01 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244144 OK ( 6.56 sec) RI_RPA_CH3.inp -7.415612316029162 OK ( 9.80 sec) RI_RPA_H2O_SYRK.inp -17.145691221376175 OK ( 7.21 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.23 sec) RI_RPA_H2O_minimax.inp -17.145691263471388 OK ( 7.63 sec) RI_RPA_H2O_PBE0.inp -17.122863632433688 OK ( 8.41 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055678 OK ( 11.17 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745313 OK ( 3.81 sec) RI_RPA_H2O_svd.inp -17.145632690184993 OK ( 7.39 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845835 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa (51 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest (65 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 4.16 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.53 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 3.12 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 7.31 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 3.23 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074741 OK ( 8.96 sec) H2O-hybrid-cam-lda0.inp -76.47215215214946 OK ( 2.80 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 6.43 sec) H2O-tpssx_libxc.inp -33.88300963208587 OK ( 2.62 sec) diamond_br89_libxc_uks.inp -11.06630465114328 OK ( 15.99 sec) diamond_br89_libxc.inp -11.06581270880659 OK ( 10.54 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 7.91 sec) H2O-old_interface.inp -76.34479499905675 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-libxc (53 of 263) done in 87.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743424 OK ( 2.59 sec) H2O-3.inp -23.374149178307988 OK ( 8.72 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 11.46 sec) Periclase.inp -44.998481897023112 OK ( 3.27 sec) Periclase_2.inp -42.823082253824623 OK ( 6.85 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.66 sec) LM-KSDO.inp -5270.28169316244475 OK ( 7.28 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 11.61 sec) SiO2.inp -2190.75485584590160 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-2 (54 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-periodic (66 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-stda (67 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 6.67 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 6.92 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.97 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.77 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 7.01 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 6.66 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 7.72 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 6.82 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 6.73 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 6.88 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 7.15 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-uks-1 (52 of 263) done in 88.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.03 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.12 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.10 sec) water_massive.inp -0.643671130284E+01 OK ( 0.89 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.25 sec) acn-3.inp - OK ( 1.08 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.73 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.55 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.63 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 ( 1.01 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.01 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.22 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.21 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.43 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.45 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.05 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.00 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.44 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.68 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.43 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.40 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.58 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.33 sec) interface.inp -0.582242994901E+00 OK ( 0.08 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.83 sec) mfi_geo2.inp 0.0119785072 OK ( 1.20 sec) mfi_geo3.inp 0.0000039863 OK ( 1.75 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.96 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.97 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.00 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.02 sec) argon_opt_cell.inp -0.1961398156 OK ( 9.95 sec) argon_opt_cell_ks.inp -0.1951724190 OK ( 6.50 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.33 sec) Si_tersoff.inp -4.9278652447 OK ( 2.82 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.52 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.50 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-12 (49 of 263) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-opt (68 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-6 (69 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405793180 OK ( 27.09 sec) RPA_AXK_H2O_svd.inp -17.230359322892433 OK ( 25.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa-axk (60 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-1 (70 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.66 sec) ZrF2-PM6.inp -986.05934590952768 OK ( 0.61 sec) Hg_cat.inp -17.60873200000000 OK ( 0.18 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087833 OK ( 0.20 sec) FeC.inp -545.05816363206441 OK ( 0.26 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.19 sec) FeH_7cat.inp -144.32569270051403 OK ( 0.23 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.27 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.72 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 2.93 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.42 sec) c2h5cl.inp -567.95662868872785 OK ( 12.63 sec) sio2.inp -655.26147156431955 OK ( 4.08 sec) stp1.inp -1789.84713338782649 OK ( 0.23 sec) stp2.inp -1866.80999960499321 OK ( 0.30 sec) stp3.inp -1830.57737362865419 OK ( 0.34 sec) stp4.inp -1855.59205973407279 OK ( 0.24 sec) stp6.inp -1789.84713338782649 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.12 sec) zn_1w_debug.inp -329.29454943707401 OK ( 10.76 sec) H2O-32.inp -10178.11028409491155 OK ( 5.21 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.30 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.19 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-2-2 (58 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-4 (71 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 12.82 sec) 3H2_PBE.inp -0.79527067237622 OK ( 20.45 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 12.62 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 19.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-xc (56 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/MC/regtest (72 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.17 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.36 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.59 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 8.09 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.67 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005363761 OK ( 6.88 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644224924 OK ( 6.11 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.51 sec) G0W0_OH_PBE.inp 11.80 OK ( 11.20 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.26 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw-cubic (55 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-mp2 (73 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-1 CO.inp -110.24233125201526 OK ( 0.36 sec) CO_xastphh.inp -100.25171072116720 OK ( 0.69 sec) CO_xastphh_r.inp -90.51322995242357 OK ( 1.19 sec) CO_xastpfh.inp -79.09997117400215 OK ( 1.65 sec) CH3SH_xastpfh_overlap.inp -430.51912534155133 OK ( 14.58 sec) CH3SH_xastpfh_list.inp -430.51907934798237 OK ( 4.13 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 7.11 sec) c8_pmix_gapw_all_xashh.inp -297.77088288768272 OK ( 5.78 sec) c8_broy_gapw_all.inp -303.76231051465828 OK ( 1.57 sec) c8_broy_gapw_all_xashh.inp -296.95066303780249 OK ( 13.96 sec) CO_xastpfh_gsot.inp -79.09997113686529 OK ( 2.46 sec) CO_xastpflex.inp -104.77564814878752 OK ( 6.27 sec) CO_xastpflex_c0.3l0.7.inp -96.35058749822379 OK ( 0.99 sec) CO_xastpflex_c0.3.inp -96.24333752598518 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-1 (61 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-negf-fft (74 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 3.94 sec) almo-no-deloc.inp -137.557304847844108 OK ( 3.19 sec) s-almo-no-deloc.inp -376.101217035250784 OK ( 6.06 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437497 OK ( 6.04 sec) FH-chain.inp -98.108319996508868 OK ( 4.17 sec) ion-pair.inp -115.006279639496753 OK ( 36.81 sec) LiF.inp -127.539319485677368 OK ( 13.00 sec) zero-electron-frag.inp -98.728605260076463 OK ( 6.64 sec) matrix-iterate.inp -127.379124535159875 OK ( 15.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-2 (57 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-3 (75 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223699 OK ( 8.05 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 7.91 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 7.46 sec) c2h2-gpw-off.inp 0.261219 OK ( 7.41 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 7.68 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 7.75 sec) c2h2-gpw-restore.inp -12.47387109223699 OK ( 7.54 sec) c2h2-gpw-restore.inp 0.261219 OK ( 7.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lvlshift (63 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-4 (76 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 4.00 sec) h2_gapw_2-2.inp 4.08762365 OK ( 3.95 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 4.02 sec) h2_gapw_2-3.inp 6.34129968 OK ( 4.10 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 4.83 sec) h2_gapw_2-4.inp 10.57997133 OK ( 4.39 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 3.77 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 3.53 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 4.06 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 3.79 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 4.76 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 4.51 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 3.48 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 3.74 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 4.06 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 3.77 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 4.45 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 4.41 sec) h2o_gapw_2-2.inp -76.01197041050621 OK ( 4.88 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 4.57 sec) ch2_gapw_2-3.inp -38.91914381184165 OK ( 7.74 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 8.69 sec) ch2_gapw_pp_2-3.inp -6.51646227467092 OK ( 8.60 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 8.46 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 7.84 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 7.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-as-1 (47 of 263) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-debug (77 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.39 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 10.53 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.44 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.27 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.26 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.33 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.30 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.10 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.10 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.16 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.85 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.93 sec) water_xTB.inp 0.185374E+00 OK ( 8.85 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-stda (67 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-4 (78 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414046 OK ( 0.62 sec) H2O-gapw-all.inp -75.88129901177531 OK ( 0.75 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.37 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.46 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.34 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 1.31 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.61 sec) HF_gapw_all_LB.inp -98.78814781392877 OK ( 0.81 sec) OF_gapw_all_lsd_LB.inp -174.10093735008525 OK ( 1.83 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.52 sec) He2-all.inp -5.00398521082516 OK ( 0.69 sec) He2-all-md.inp -5.02915069972230 OK ( 2.95 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 0.97 sec) H2O-gapw-all_noortho.inp -75.88145710711733 OK ( 1.08 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.59 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.39 sec) Be_GAPW.inp -14.78558413889279 OK ( 0.60 sec) Na_atom.inp -154.80563563671939 OK ( 3.52 sec) h2o_dist.inp -17.10541211310301 OK ( 1.89 sec) H2S-gapw-gop.inp -11.25667348799481 OK ( 1.43 sec) H2S-gapw-ot.inp -11.03318649928669 OK ( 0.60 sec) H2S-gapw-gop-ot.inp -11.25777225805327 OK ( 1.97 sec) xrd.inp - OK ( 0.96 sec) HF_gapw_TPSS.inp -100.48684877594792 OK ( 29.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw (64 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-negf (79 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501117 OK ( 2.78 sec) H2O-trunc-auto.inp -75.99943504501117 OK ( 2.61 sec) H2O-coul-0.inp -76.02314790926968 OK ( 2.01 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 4.98 sec) CH3-trunc-auto.inp -39.13005530524276 OK ( 3.60 sec) CH3-trunc-1.inp -39.36116309771717 OK ( 4.26 sec) CH3-trunc-auto-md.inp -0.387264302087E+02 OK ( 7.54 sec) CH3-coul-0.inp -39.39910229689093 OK ( 3.66 sec) h2o-respa.inp -76.02310918725243 OK ( 16.30 sec) h2o-respa_restart.inp -76.02267217093589 OK ( 11.72 sec) H2O-id-auto.inp -88.00800458675084 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-periodic (66 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-ri (80 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.55 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.40 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.56 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.42 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.70 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.98 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.91 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.48 sec) no-gapw-4.inp 0.329471E+03 OK ( 4.50 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.53 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.69 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.36 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.49 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.60 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.42 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.82 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.26 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.56 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.48 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.48 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.45 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-6 (69 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-md (81 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071329 OK ( 11.71 sec) CH3-PBE0.inp -7.36936246287978 OK ( 7.11 sec) CH3-PBE0_TC.inp -7.35880126707155 OK ( 19.68 sec) CH4-HSE06.inp -8.07752172778845 OK ( 7.86 sec) CH4-HSE06_2.inp -8.07752172778844 OK ( 7.64 sec) CH4-HSE06_TC_2.inp -8.07752172778845 OK ( 12.11 sec) CH4-rsLDA.inp -8.48091146595479 OK ( 9.07 sec) CH4-PBE0.inp -8.07859057522813 OK ( 5.44 sec) CH4-PBE0_TC.inp -8.06493647354359 OK ( 12.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-wfn-fitting (62 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-2 (82 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-4 CO.inp -111.98853660284684 OK ( 0.72 sec) CO_xastpxfh.inp -92.34078808086284 OK ( 1.89 sec) CO_xastpxfh_locall.inp -92.76703520816099 OK ( 2.19 sec) CO_xastpxfh_150Ry.inp -92.84739365620369 OK ( 2.77 sec) CO_xastpxfh_pdos.inp -92.34078808086268 OK ( 2.27 sec) H2O_gpw.inp -17.10774257570940 OK ( 2.92 sec) Ne-BP.inp -128.04346037104071 OK ( 1.74 sec) H2O_gpw_full_gapw.inp -17.10774257570932 OK ( 3.10 sec) H2O_Onopaw.inp -17.10774257570916 OK ( 2.94 sec) H2O_allnopaw.inp -16.14000416631512 OK ( 9.31 sec) H2O_Hnopaw_pp.inp -14.67461500143722 OK ( 0.39 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.51 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.25 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.25 sec) H2O_Onopaw_gop.inp -17.10699808931147 OK ( 2.52 sec) Fe.inp -1169.32261586004097 OK ( 0.72 sec) H2O_constant_extpot_GAPW.inp -17.15693243216043 OK ( 3.85 sec) H2O_uniform_efield_GAPW.inp -17.15696477358606 OK ( 7.23 sec) O2_xas_beta_spin.inp -20.79715367779686 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-4 (71 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-2-1 (83 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 45.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-negf-fft (74 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lrigpw-2 (84 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.56 sec) mol.inp -0.713831957463E+02 OK ( 21.03 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.21 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.40 sec) water_3_full.inp -12.8190719912 OK ( 0.87 sec) water_3_full_num.inp -12.8190719693 OK ( 0.73 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.27 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.48 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.15 sec) zwitt.inp -0.336338875788E+02 OK ( 3.81 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.83 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.33 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.67 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest (65 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-4 (85 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.34 sec) MC_QS_restart.inp -51.34909000 OK ( 2.68 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.32 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.43 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.24 sec) canonical.inp 0.55333815 OK ( 0.14 sec) canonical_bias.inp 0.38566238 OK ( 0.55 sec) virial.inp -.723498E+03 OK ( 0.69 sec) hmc.inp -2.49775342 OK ( 19.66 sec) MC_QS_cluster.inp -123.50714373283509 OK ( 33.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/MC/regtest (72 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-4 (86 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877443 OK ( 10.21 sec) RI_MP2_H2O_MME.inp -17.054236987683797 OK ( 3.52 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 8.05 sec) RI_MP2_CH3.inp -7.284101370683135 OK ( 4.64 sec) opt_basis_O_ext_init.inp -0.09704622653317 OK ( 7.70 sec) opt_basis_O_auto_gen.inp -0.09700205561269 OK ( 9.33 sec) opt_basis_O_num_func.inp -0.09706583750286 OK ( 7.86 sec) RI_MP2_CH3_auto.inp -7.283986189880401 OK ( 5.06 sec) RI_MP2_H2O_svd.inp -17.049450979835921 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-mp2 (73 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-pol (87 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.51 sec) geo_opt_cg_2pnt.inp -35.282422123859590 OK ( 0.43 sec) geo_opt_cg_fit.inp -35.282422125839958 OK ( 0.88 sec) geo_opt_cg_gold.inp -35.282422125930850 OK ( 0.82 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321654 OK ( 0.76 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 0.83 sec) cell_opt_direct_cg_gold.inp -35.644084195146611 OK ( 2.37 sec) cell_opt_direct_lbfgs.inp -35.644084204182107 OK ( 0.42 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653813 OK ( 2.87 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166140985 OK ( 1.28 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938931 OK ( 3.65 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204540341 OK ( 3.12 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084194435280 OK ( 1.24 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.66 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242015 OK ( 0.56 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 1.18 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 0.93 sec) cs_geo_opt_lbfgs.inp -34.165775670048312 OK ( 0.28 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 0.87 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049006 OK ( 0.67 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869392468 OK ( 3.01 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212142 OK ( 0.39 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767926 OK ( 1.43 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395783966792 OK ( 1.07 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859447712 OK ( 1.92 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866672539 OK ( 1.54 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395820534391 OK ( 1.07 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266668 OK ( 0.47 sec) cell_sym_cubic.inp -129.122479137650032 OK ( 2.23 sec) cell_sym_hexagonal.inp -129.052065326810293 OK ( 2.64 sec) cell_sym_monoclinic.inp -129.286370315385710 OK ( 2.91 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702768244 OK ( 2.74 sec) cell_sym_none.inp -129.286370329911421 OK ( 2.67 sec) cell_sym_orthorhombic.inp -129.286369452583415 OK ( 2.48 sec) cell_sym_rhombohedral.inp -129.034371050820369 OK ( 1.56 sec) cell_sym_tetragonal_ab.inp -129.236924475130792 OK ( 2.34 sec) cell_sym_tetragonal_ac.inp -129.221950278992779 OK ( 2.00 sec) cell_sym_tetragonal_bc.inp -129.123186086827445 OK ( 2.05 sec) cell_sym_tetragonal.inp -129.236924497337355 OK ( 2.36 sec) cell_sym_triclinic.inp -129.286370313697887 OK ( 2.44 sec) cell_opt_constraint_none.inp -1210.562919200996930 OK ( 1.12 sec) cell_opt_constraint_xy.inp -1210.460826328342591 OK ( 1.36 sec) cell_opt_constraint_z.inp -1210.524637046893304 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-opt (68 of 263) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-4 (88 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.36 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.42 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.02 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.38 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.17 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 0.89 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.24 sec) ch3br_atprop_nonbond.inp -11.78101985876919 OK ( 25.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-debug (77 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw (89 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395060 OK ( 0.61 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.95 sec) Ar-2.inp -21.04944231395059 OK ( 0.64 sec) Ar-3.inp -21.04610871679242 OK ( 0.41 sec) H2O_tddfpt.inp - OK ( 3.30 sec) H2O-tddfpt-saop.inp -17.25120086999118 OK ( 6.83 sec) Ar-4.inp -21.02354170107191 OK ( 1.08 sec) Ar-5.inp -20.99356122928004 OK ( 0.57 sec) pyridine.inp -57.88808976772813 OK ( 1.51 sec) Ar-12.inp -20.98454527375587 OK ( 0.26 sec) Ar-6.inp -63.10192148105192 OK ( 0.45 sec) Ar-7.inp -63.10192148105188 OK ( 0.36 sec) Ar-8.inp -63.10192148105188 OK ( 0.37 sec) Ar-9.inp -63.29915444324033 OK ( 0.75 sec) Ar-10.inp -63.29916456439325 OK ( 0.59 sec) Ar-11.inp -63.29916456439327 OK ( 0.59 sec) Ar-13.inp -21.19887770475346 OK ( 1.52 sec) K2.inp -0.37652979317666 OK ( 1.13 sec) H2.inp -1.06345574964568 OK ( 0.29 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.44 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.28 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.43 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.41 sec) H2-inpp.inp - OK ( 0.43 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.47 sec) core_pp_1.inp -17.06757316686475 OK ( 0.25 sec) core_pp_2.inp -16.52445511182576 OK ( 0.46 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.47 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.28 sec) H2O-none.inp -17.64549062000259 OK ( 0.23 sec) H2O-noheader.inp -17.64549062000259 OK ( 0.20 sec) h4.t1.inp -2.09271001057907 OK ( 0.39 sec) h4.t2.inp -1.16908577343929 OK ( 0.43 sec) h4.t3.inp -2.02728809228922 OK ( 0.42 sec) h4.t4.inp 2.20545334174385 OK ( 0.43 sec) h4.t5.inp -2.09271001057907 OK ( 0.35 sec) h2.t1.inp -1.13667556232085 OK ( 3.93 sec) h2.t2.inp -1.13667556232085 OK ( 3.64 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 16.79 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.71 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.66 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.60 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.69 sec) Ne_debug.inp -34.33457110264324 OK ( 2.27 sec) ghost_md.inp 0.00000000000000 OK ( 1.75 sec) hf.inp -19.51410572440628 OK ( 0.22 sec) He_PBE.inp -1.14398524502663 OK ( 0.77 sec) h2q.inp -0.76162210587785 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-1 (70 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-1 (90 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-negf li_chain.inp - OK ( 39.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-negf (79 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-stress (91 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.15 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825145 OK ( 3.17 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541388 OK ( 3.41 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825146 OK ( 3.48 sec) MD-1.inp -8.09070010111083 OK ( 15.19 sec) MD-2_OT.inp -8.08815690728740 OK ( 14.66 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 14.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-4 (76 of 263) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 9.90 sec) c_2.inp -45.68042106170537 OK ( 19.20 sec) c_3.inp -45.66762356227683 OK ( 11.41 sec) c_4.inp -45.66762356227682 OK ( 10.63 sec) c_5.inp -46.02680478900025 OK ( 7.03 sec) c_6.inp -45.65758013574265 OK ( 7.28 sec) c_gapw.inp -302.06260708591520 OK ( 15.45 sec) c_gapwxc.inp -45.66746891470719 OK ( 13.81 sec) cn_1.inp -49.27303752714547 OK ( 15.51 sec) c_dos.inp -45.65699752126650 OK ( 41.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-1 (59 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rpa-lr (92 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-1 (93 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.04 sec) c2h4.inp -311.78373390456761 OK ( 0.08 sec) ch2o.inp -475.58698781898676 OK ( 0.07 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083592 OK ( 0.34 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.31 sec) nh4.inp -256.98965446201595 OK ( 0.20 sec) st.inp -2068.33296097919674 OK ( 0.77 sec) ch4-ot.inp -180.05385433112974 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.18 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.32 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.27 sec) hf_z.inp -499.28113628477740 OK ( 0.19 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.42 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375506 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.23 sec) md.inp -233.396761017508425 OK ( 3.47 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.43 sec) hcl.inp -279.22122951626682 OK ( 3.42 sec) hcl_ot.inp -279.22471953344046 OK ( 11.04 sec) hcl_z.inp -279.21403016786422 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-2-1 (83 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-1 (94 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 7.01 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 6.31 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 7.89 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 6.00 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 9.16 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 7.81 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-2 (82 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-15 (95 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903290 OK ( 5.88 sec) argon06.inp -85.18920856558478 OK ( 3.07 sec) argon07.inp -85.02497817793922 OK ( 6.95 sec) argon08.inp -85.02306261372534 OK ( 7.20 sec) argon09.inp -85.02787775598857 OK ( 4.10 sec) argon10.inp -85.02786470427104 OK ( 4.14 sec) argon11.inp -84.67837136855216 OK ( 7.20 sec) argon12.inp -84.67843111945309 OK ( 8.93 sec) argon13.inp -84.81673425604370 OK ( 4.89 sec) argon14.inp -84.69943317947239 OK ( 2.78 sec) argon-beef.inp -42.46387625350553 OK ( 9.96 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.41 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.91 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 5.78 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-3 (75 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-3 (96 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359971 OK ( 11.72 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 17.42 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 5.97 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 11.95 sec) almo-md.inp -136.622582484212330 OK ( 7.32 sec) almo-md-wannier.inp -136.473478973446618 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-md (81 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest (97 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005871 OK ( 5.99 sec) H2_dist_0.9_pao.inp -1.153696829899651 OK ( 6.64 sec) H2_dist_1.2_pao.inp -1.105593015895882 OK ( 5.39 sec) H2_dist_0.9_GP.inp -1.153605590905021 OK ( 0.75 sec) H2_dist_0.9_NN.inp -1.153602373735622 OK ( 2.94 sec) H2_dist_0.9_LAZY.inp -1.153510619360098 OK ( 0.57 sec) H2_GP_pot_checkforces.inp - OK ( 4.05 sec) H2_GP_overlap_checkforces.inp - OK ( 3.87 sec) H2_GP_r12_checkforces.inp - OK ( 3.90 sec) H2_LAZY_checkforces.inp - OK ( 4.16 sec) H2_NN_r12_checkforces.inp - OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-4 (85 of 263) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-2 (98 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.99 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.57 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.49 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.65 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.81 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.23 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.19 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.52 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 4.08 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.69 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.28 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 2.14 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.07 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.10 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.33 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 1.38 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 2.38 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 2.55 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.14 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.10 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.93 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.99 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.30 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.35 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.21 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.40 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.42 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-4 (78 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-epr-1 (99 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668850340 OK ( 6.16 sec) Al2O3.inp -202.455703790513098 OK ( 5.10 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.80 sec) Co_complex.inp -134.129933980614624 OK ( 1.45 sec) N3_rp_md.inp -270.165560049589772 OK ( 12.63 sec) N3_dp_md.inp -270.165693708852586 OK ( 12.53 sec) N3_rp_dp_md.inp -270.165612978411275 OK ( 13.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-4 (86 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lrigpw (100 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.67 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.66 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.66 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.57 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.72 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.15 sec) no_list-1.inp 0.111932E+04 OK ( 4.81 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.29 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.21 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.00 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.82 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.69 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-4 (88 of 263) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-5 (101 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559880 OK ( 7.82 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018880 OK ( 5.32 sec) H2O-rpa-axk-lr.inp -16.840956522831579 OK ( 13.30 sec) H2O-rpa-cubic-lr.inp -16.867724875643503 OK ( 8.17 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753946 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rpa-lr (92 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-3 (102 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600848668661 OK ( 10.55 sec) 2H2O_dpa_2.inp -34.38595993192537 OK ( 9.97 sec) 2H2O_dpa_3.inp -34.38555810198319 OK ( 12.01 sec) 2H2O_dpa_4.inp -34.32111667492818 OK ( 8.96 sec) 2H2O_dpa_5.inp -34.38555807377348 OK ( 15.96 sec) 2H2O_dpa_6.inp -34.32111647288886 OK ( 12.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lrigpw-2 (84 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-6 (103 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545767081E-01 OK ( 5.34 sec) H2O_stress_numdiag_mme.inp 7.71586258470E-02 OK ( 9.35 sec) H2_stress_num.inp -3.15708775878E+00 OK ( 8.10 sec) H2_stress_num_mme.inp -1.10003978498E+00 OK ( 10.09 sec) CH3_stress_an.inp 1.66383002554E+01 OK ( 14.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-stress (91 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-4 (104 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725438998 OK ( 5.83 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 7.03 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 16.15 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 16.69 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467314 OK ( 1.48 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 1.60 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-1 (90 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mom-2 (105 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 19.66 sec) deca_cg.inp -0.710872118265616 OK ( 0.41 sec) deca_sc.inp -0.252779471272460 OK ( 0.80 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.08 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949824 OK ( 3.14 sec) nacl_sc.inp -160.303854183861347 OK ( 5.28 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.89 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.89 sec) flibe.inp -0.117512040363E+01 OK ( 0.22 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-pol (87 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-block (106 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524360691 OK ( 4.44 sec) H2O-hfx-identity.inp -75.70775582868895 OK ( 3.13 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303451688 OK ( 16.02 sec) H2O-hybrid-b3lyp.inp -76.15358900493727 OK ( 1.50 sec) CH-hfx-ri-mo.inp -37.91967383839853 OK ( 0.85 sec) CH-hfx-ri-rho.inp -38.26006228356466 OK ( 7.68 sec) CH3-ADMM.inp -7.36918928538422 OK ( 5.85 sec) CH3-hfx-converged.inp -7.21317273070824 OK ( 19.44 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949222110 OK ( 32.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-ri (80 of 263) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-2 (107 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564420 OK ( 3.84 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855606 OK ( 4.78 sec) evGW_H2O_PBE.inp -17.052437673831832 OK ( 6.69 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859586336 OK ( 6.99 sec) evGW_OH_PBE.inp -16.414920515694902 OK ( 9.51 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185080790 OK ( 5.42 sec) G0W0_H2O_PBE_periodic.inp -17.144843116477077 OK ( 10.44 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.97 sec) evGW_OH_PBE_svd.inp -16.452864482286991 OK ( 8.77 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671140646 OK ( 4.08 sec) scGW0_H2O_PBE.inp -17.118441200805552 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw (89 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-slab (108 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 10.56 sec) ch2o_t2.inp 0.241502E+00 OK ( 14.11 sec) ch2o_t3.inp 0.182932E+00 OK ( 7.32 sec) ch2o_t4.inp 0.241502E+00 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt-3 (96 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-1 (109 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.83 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.60 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.07 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.93 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.45 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.21 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.56 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.37 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.79 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.96 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.00 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.89 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-1 (93 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-5 (110 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.34 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.35 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.39 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.46 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.30 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.43 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.42 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452898E-02 OK ( 6.60 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.75 sec) mtd_test0_cuthill.inp -0.876148635108E-02 OK ( 7.15 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 6.47 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-15 (95 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-3 (111 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.34 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.49 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.00 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 8.06 sec) H2Om.inp -75.90112324269231 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-epr-1 (99 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kind (112 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.04 sec) c2h4.inp -311.78373390456761 OK ( 0.12 sec) ch2o.inp -475.58698781898755 OK ( 0.17 sec) ch4.inp -180.05471494670991 OK ( 0.10 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.26 sec) h2op.inp -325.35457974557704 OK ( 0.17 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307873 OK ( 0.22 sec) nh4.inp -256.98965446201555 OK ( 0.14 sec) st.inp -2068.33296099625159 OK ( 0.78 sec) ch4-ot.inp -180.05385433112974 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940349 OK ( 5.57 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509727 OK ( 0.38 sec) NO2-ROKS.inp -746.41195754911644 OK ( 0.30 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.06 sec) h2op_2.inp -329.25843414657811 OK ( 0.88 sec) h2po4.inp -2630.34613336775783 OK ( 3.56 sec) geom.inp -5484.98115383719505 OK ( 5.12 sec) b2h6_pm6.inp -191.26932146375506 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700783 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880697 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631880 OK ( 0.27 sec) hcl.inp -277.98253318495540 OK ( 0.10 sec) brcl.inp -421.70439235613503 OK ( 0.08 sec) sih_x.inp -96.26092844300443 OK ( 0.10 sec) sih_y.inp -96.26092844300442 OK ( 0.08 sec) tio.inp -349.24954119989434 OK ( 0.10 sec) tio_noheader.inp -349.24954119989434 OK ( 0.06 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.04 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.07 sec) h2o_gks.inp -312.50238362395925 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278511 OK ( 1.13 sec) h2o_gks_e.inp -312.28506268669565 OK ( 0.89 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.57 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.58 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.58 sec) dimer_atprop.inp -697.08211512093806 OK ( 1.07 sec) h2o_vib.inp 1922.908930 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest (97 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-3 (113 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.21 sec) H2O-print.inp -17.13993294347305 OK ( 3.23 sec) H2O-OT-1.inp -17.13993288711855 OK ( 1.39 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.20 sec) H2O-OT-3.inp -17.14010565296124 OK ( 4.12 sec) H2O-OT-4.inp -17.13983663796185 OK ( 0.79 sec) H2O-OT-5.inp -17.14028120016575 OK ( 0.43 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.02 sec) H2-1.inp -0.81434928939889 OK ( 1.34 sec) H2-2.inp -0.80551808334122 OK ( 0.88 sec) H2-3.inp -0.81893458480540 OK ( 1.32 sec) Ar-14.inp -20.95260103651541 OK ( 0.28 sec) Ar-15.inp -20.94915328744441 OK ( 0.36 sec) Ar-16.inp -20.95260103651542 OK ( 0.30 sec) Ar-17.inp -20.94915310647809 OK ( 0.30 sec) Ar-18.inp -20.95260103651542 OK ( 0.26 sec) Ar-19.inp -20.94915329488925 OK ( 0.34 sec) Ar-20.inp -20.95260103651542 OK ( 0.21 sec) Ar-21.inp -20.94915329581158 OK ( 0.33 sec) H2O-7.inp -16.61131960956055 OK ( 0.34 sec) H2O-8.inp -16.81098263922691 OK ( 1.26 sec) H2O-9.inp -16.81101028393629 OK ( 0.78 sec) H2O-10.inp -16.81101154661030 OK ( 0.78 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.27 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.64 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.10 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 1.96 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.40 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 1.18 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.18 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.45 sec) H2O-broyden-2.inp -17.16049547987252 OK ( 2.31 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 2.00 sec) H2O-magnetic.inp 0.00000000 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-1 (94 of 263) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-3 (114 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.81 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.04 sec) dftd3_t6.inp -84.2986351038 OK ( 3.60 sec) dftd3_t7.inp -84.2986244998 OK ( 3.81 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.82 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.13 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.27 sec) dftd3_t11.inp -84.2986400085 OK ( 3.73 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.15 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.62 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.63 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.60 sec) dftd3_t16.inp -2.42360772711E-02 OK ( 2.17 sec) argon-vdW-DF1.inp -85.04054534692067 OK ( 1.15 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 1.18 sec) argon-vdW-DF-cx.inp -84.54205188165712 OK ( 1.25 sec) argon-vdW-DF1-C09.inp -84.50117957603224 OK ( 1.29 sec) argon-vdW-DF-optB88.inp -84.83650261177321 OK ( 2.44 sec) argon-vdW-DF-optPBE.inp -84.83934531955796 OK ( 2.38 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 1.21 sec) argon-vdW-DF-cx0p.inp -42.30332492815189 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-2 (98 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-3 (115 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.21 sec) h2o_rtp.inp -5.76549019124211 OK ( 5.58 sec) h2o_emd.inp -5.76683221354590 OK ( 2.83 sec) si8_wan.inp -14.36403406802527 OK ( 1.86 sec) si_kp.inp -14.75266668155264 OK ( 3.43 sec) tmol.inp -41.90853885813244 OK ( 0.89 sec) ch2o.inp -7.84456570305607 OK ( 0.23 sec) ch2o_print.inp -7.84456570305607 OK ( 0.36 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.87 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.34 sec) ch2o_loc.inp -13.55045387785832 OK ( 1.27 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.88 sec) si_print.inp -14.75266668154369 OK ( 3.08 sec) si_band.inp -14.75266668154369 OK ( 2.20 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.31 sec) graphite-stm.inp -7.91352193418854 OK ( 3.52 sec) si_dos.inp -14.75266668154369 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-3 (102 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-1 (116 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 7.06 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581143 OK ( 6.89 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868137 OK ( 8.94 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290687 OK ( 6.48 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959953 OK ( 9.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mom-2 (105 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-2 (117 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731289060 OK ( 8.85 sec) H2_tz2p_lri_diag.inp -1.05776908393083 OK ( 2.69 sec) H2_tz2p_lri_ot.inp -1.10263848159855 OK ( 3.02 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.64 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.25 sec) O2_debug_ints.inp - OK ( 2.53 sec) H2O_lri_stress.inp -17.14960221355788 OK ( 2.40 sec) H2O_lri_inv_autoselect.inp -17.14529622380645 OK ( 1.27 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.70 sec) H2O_lri_molopt.inp -17.16069067868848 OK ( 11.67 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lrigpw (100 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-dm (118 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 6.87 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 7.88 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 8.90 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.54 sec) Ar_neumann.inp -21.07453252008566 OK ( 21.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-1-2 (107 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-5-vib (119 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-3 CO.inp -113.27555193628893 OK ( 2.66 sec) CO_xastpxhh.inp -103.60211898341224 OK ( 13.21 sec) CO_xastpval.inp -113.27555193676133 OK ( 0.69 sec) CO_xastpxhh_loclist.inp -89.94440287289818 OK ( 1.59 sec) CO_xes_core1homo0.inp -112.77416154443748 OK ( 4.07 sec) CO_xes_core0.5.inp -103.51266887220308 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-3 (113 of 263) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287978 OK ( 5.37 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287978 OK ( 5.82 sec) CH3-BP-NONE.inp -7.36784986947977 OK ( 5.72 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 6.48 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702647 OK ( 4.53 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348630 OK ( 7.49 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-1 (109 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-2 (120 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-7-2 (121 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.71 sec) CH4-PBE0_TC.inp -7.94392207394977 OK ( 5.09 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 5.86 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 9.19 sec) CH4-PBE0_TC_LRC.inp -7.96099821193429 OK ( 7.44 sec) farming-1.inp - OK ( 11.63 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715854037 OK ( 1.67 sec) Ne-periodic-shortrange.inp -772.98184640121076 OK ( 9.61 sec) wB97X-V.inp -1.11098988553847 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-4 (104 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-lr (122 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.40 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.02 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.19 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.52 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.11 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.25 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.59 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.49 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.78 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.81 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.76 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.54 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.13 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.28 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.11 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.17 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.01 sec) cubane_15.inp 0.1143720633 OK ( 0.66 sec) cubane_0.inp 0.1143720633 OK ( 0.46 sec) cf_genpot_debug.inp - OK ( 0.30 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.87 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.09 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.62 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.47 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.56 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.54 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.54 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-6 (103 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sparsity (123 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 4.19 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522812 OK ( 3.87 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.48 sec) CH4-BP-CAUCHY.inp -8.07859057522811 OK ( 3.89 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 4.61 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.84 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003348993 OK ( 5.25 sec) admm_dbcsr_thread_dist.inp -217.92583383081299 OK ( 10.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-3 (111 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-polar (124 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kind ch2o_1.inp -22.56644338703017 OK ( 0.60 sec) ch2o_2.inp -22.56644338703017 OK ( 0.61 sec) ch2o_3.inp -59.93603129436796 OK ( 0.61 sec) ch2o_4.inp -59.93603129436782 OK ( 0.56 sec) ch2o_5.inp -22.56644338703017 OK ( 0.60 sec) ch2o_6.inp -59.93603129436796 OK ( 0.58 sec) ch2o_7.inp -22.56644338703016 OK ( 0.62 sec) ch2o_8.inp -22.56644338703017 OK ( 0.59 sec) ch2o_9.inp -22.56644338703019 OK ( 0.57 sec) H2_upf.inp -1.13501862959925 OK ( 7.14 sec) H2O_upf.inp -17.11481780357131 OK ( 11.15 sec) CH2O_upf.inp -22.74201702468517 OK ( 14.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kind (112 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-grid (125 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134671 OK ( 22.72 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041629 OK ( 12.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ps-implicit-2-3 (115 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-4 (126 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.13 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.58 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.07 sec) arginine.inp 0.109450724370E+00 OK ( 0.38 sec) arginine0.inp 0.115267385339E+00 OK ( 0.29 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.29 sec) water_reord.inp 0.183700943310E-02 OK ( 1.27 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.40 sec) liquid.inp -0.857747949868E+02 OK ( 1.58 sec) wat125.inp -0.201482786158E+01 OK ( 0.49 sec) wat125_Tanneal.inp 125.766658 OK ( 0.50 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.52 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.98 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.33 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.35 sec) acn-2.inp - OK ( 0.99 sec) H2OFe-5_75-2.inp - OK ( 0.65 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-5 (101 of 263) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nonortho (127 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287977 OK ( 5.96 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 7.00 sec) CH3-BP-CAUCHY.inp -7.36936246287978 OK ( 5.64 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 6.91 sec) CH4-BP-MO_DIAG.inp -8.07859057522812 OK ( 3.98 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522812 OK ( 3.91 sec) CH4-BP-NONE.inp -8.07630758920505 OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-2 (117 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-3 (128 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 3.43 sec) almo-guess.inp -137.653042892989561 OK ( 7.60 sec) almo-scf.inp -137.652214083398405 OK ( 8.28 sec) almo-d.inp -85.963944793057550 OK ( 11.90 sec) almo-fullx.inp -137.653899517159886 OK ( 3.79 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 5.54 sec) almo-then-wannier.inp -137.653091045566299 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-1 (116 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-trustr (129 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 12.48 sec) H2-block-02.inp -5.92585104419150 OK ( 13.03 sec) H2-block-03.inp -5.92585104419150 OK ( 12.27 sec) H2-block-04.inp -5.92585104419150 OK ( 12.75 sec) H2-block-05.inp -6.05772455352533 OK ( 3.32 sec) H2-block-06.inp -5.79943194410817 OK ( 26.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-block (106 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-2 (130 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523581 OK ( 7.08 sec) CH3-BP-NONE_DM.inp -7.36784986947978 OK ( 5.39 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 6.32 sec) CH4-BP-NONE_DM.inp -8.07630758920524 OK ( 3.92 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 4.51 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825144 OK ( 3.73 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-admm-dm (118 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-md-extrap (131 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.51 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.31 sec) N3dye_vib_bfgs.inp 1503.828925 OK ( 3.03 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 1.50 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.09 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.17 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.29 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.13 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-5-vib (119 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-2 (132 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 14.69 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 15.16 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 15.09 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 16.10 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 14.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-slab (108 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-corr_dipm (133 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265928 OK ( 7.00 sec) H2O-mp2-gpw-lr.inp -16.964068900721955 OK ( 4.42 sec) H2O-ri-mp2-lr.inp -16.861821881785989 OK ( 6.94 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-lr (122 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST (134 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587667 OK ( 1.05 sec) Ar-ref-2.inp -42.09263109461515 OK ( 1.39 sec) Ar-ref-3.inp -42.11488990470014 OK ( 8.30 sec) Ar-ref-4.inp -42.28547136845754 OK ( 10.71 sec) Ar-ref-5.inp -42.11488990470016 OK ( 3.29 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.28 sec) Ar-ref-7.inp -42.28547136845753 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sparsity (123 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-2 (135 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-4 4ring1.inp -596.99320517230592 OK ( 2.47 sec) 4ring2.inp -596.99253753724554 OK ( 2.65 sec) 5ring1.inp -747.21035426294350 OK ( 2.33 sec) 5ring2.inp -747.21035426294395 OK ( 2.41 sec) 5ring3.inp -747.20965558444198 OK ( 2.21 sec) 6ring1.inp -896.90110401255049 OK ( 2.25 sec) 6ring2.inp -896.90118006227090 OK ( 2.15 sec) 6ring3.inp -896.90058084917644 OK ( 2.42 sec) 6ring4.inp -896.90057395779195 OK ( 2.22 sec) 6ring5.inp -896.90289382793992 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-4 (126 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-stress (136 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477432 OK ( 0.27 sec) simple_non-ortho_grid_validate.inp -18.04976254477432 OK ( 0.48 sec) simple_non-ortho_grid_ref.inp -18.04976254477436 OK ( 0.39 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765992 OK ( 0.61 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 0.56 sec) simple_ortho_grid_validate.inp -21.04944231395060 OK ( 0.88 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.61 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.69 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 5.61 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591240 OK ( 6.05 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 4.13 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-grid (125 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-3 (137 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.70 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 9.47 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 2.39 sec) H2O_md_polar.inp 0.635494006655 OK ( 20.14 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.28 sec) h2o_LRraman_LRI.inp 0.004262359896 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-polar (124 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-1 (138 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002032692 OK ( 4.21 sec) run-corr_dipm-UKS.inp 0.0002032739 OK ( 13.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-corr_dipm (133 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-2-erf (139 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.40 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.41 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.30 sec) H2_curvy-1.inp -27.808687287777040 OK ( 2.07 sec) H2_curvy-2.inp -27.808687287777040 OK ( 5.66 sec) H2_curvy-3.inp -27.808687287777033 OK ( 2.12 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.48 sec) H2O-ewindow-01.inp -17.178459065026118 OK ( 7.08 sec) H2O-dft-ecube.inp -51.496123149381475 OK ( 4.94 sec) H2O-dipole.inp 0.48621123 OK ( 3.54 sec) H2O-restart-write.inp -51.496123149381461 OK ( 3.44 sec) H2O-restart-read.inp -51.496123418414143 OK ( 1.81 sec) H2O-restart-read-curvy.inp -51.496124073690858 OK ( 2.12 sec) H2O-curvy-prop.inp -17.163926787927799 OK ( 3.60 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 0.35 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.37 sec) ch4_DIIS-TRS4.inp -7.995026750654220 OK ( 0.74 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.16 sec) C_TRS4.inp -5.308660500259498 OK ( 32.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-3 (114 of 263) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-5 (140 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223351 OK ( 5.87 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 3.06 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 2.82 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702212 OK ( 6.02 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245476799 OK ( 2.16 sec) Li-hybrid-MCY3.inp -7.46323602712938 OK ( 9.01 sec) Ne-hybrid-MCY3.inp -128.86159937477103 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-3 (128 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hole-funct (141 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 3.40 sec) si8_kerker.inp -31.15224294859117 OK ( 3.62 sec) si8_pulay.inp -31.16058546019670 OK ( 3.73 sec) si8_broy.inp -31.14863007620936 OK ( 3.55 sec) si8_pulay_md.inp -31.16148751713640 OK ( 13.54 sec) si8_pulay_skip.inp -31.16145405092689 OK ( 6.12 sec) si8_pulay_reduce.inp -31.16058546019727 OK ( 3.36 sec) si8_pulay_restore.inp -31.16058546019667 OK ( 3.21 sec) si8_pulay_inverse.inp -31.16058546019688 OK ( 3.57 sec) si8_pulay_inv_dbcsr.inp -31.16058546019526 OK ( 4.09 sec) si8_pulay_off.inp -33.01431207828097 OK ( 3.28 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 3.59 sec) si8_pulay_mocubes.inp -31.16058546019670 OK ( 3.76 sec) si7c_kerker_test4.inp -32.89092890929150 OK ( 4.43 sec) si7c_kerker_test4_nopmix.inp -32.96309487122839 OK ( 4.25 sec) si7c_pulay_gapw.inp -32.83710556026519 OK ( 5.67 sec) si7c_broy_gapw.inp -32.76991775845797 OK ( 6.48 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 7.15 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739011 OK ( 1.37 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873965 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-5 (110 of 263) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-1 (142 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 1.24 sec) extrap-2.inp -34.29743946996330 OK ( 1.43 sec) extrap-3.inp -34.29743946992826 OK ( 1.49 sec) extrap-4.inp -23.96820620700137 OK ( 1.30 sec) extrap-5.inp -34.29743946992825 OK ( 1.45 sec) extrap-6.inp -34.29743970376205 OK ( 1.24 sec) extrap-7.inp -24.76638357918686 OK ( 1.50 sec) extrap-8.inp -34.29743792263582 OK ( 1.13 sec) extrap-9.inp -34.29743942804507 OK ( 1.52 sec) extrap-10.inp -34.29743946992826 OK ( 1.38 sec) extrap-1-far.inp -34.03789069166127 OK ( 1.17 sec) extrap-2-far.inp -34.03789067208659 OK ( 1.11 sec) extrap-3-far.inp -34.03789067213825 OK ( 1.13 sec) extrap-4-far.inp -34.03789067210304 OK ( 1.07 sec) extrap-5-far.inp -34.03789067213827 OK ( 1.06 sec) extrap-6-far.inp -34.03789055570319 OK ( 1.21 sec) extrap-7-far.inp -34.03789064672532 OK ( 1.44 sec) extrap-8-far.inp -34.03789067213741 OK ( 1.09 sec) extrap-9-far.inp -34.03789088339508 OK ( 1.51 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-md-extrap (131 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-bs (143 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nonortho graphite.inp -0.195249325148E+02 OK ( 1.44 sec) graphite2.inp -0.197272966936E+02 OK ( 1.26 sec) graphite3.inp -0.195249325148E+02 OK ( 1.12 sec) graphite-stm.inp - OK ( 10.47 sec) graphite-lumo.inp -15.517030 OK ( 2.40 sec) graph_b111.inp 2.15956187930E+01 OK ( 13.91 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 18.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nonortho (127 of 263) done in 55.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.03 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.54 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.18 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.95 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.95 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.06 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.60 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.99 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.55 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.44 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.95 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.08 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.80 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.94 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467692 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-2 (135 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt (144 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.18 sec) H2O-meta.inp -17.16168353866058 OK ( 3.99 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.84 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 1.00 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 2.18 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 2.28 sec) H2O-tpss.inp -34.47564039700950 OK ( 1.79 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 1.75 sec) farming.inp - OK ( 4.06 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.86 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.19 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-2 (132 of 263) done in 39.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.32 sec) N3-2.inp -29.65932125324849 OK ( 1.51 sec) N3-3.inp -29.49104040752147 OK ( 1.71 sec) N3-4.inp -29.21393266858001 OK ( 1.78 sec) N3-5.inp -29.50636857423410 OK ( 3.49 sec) N3-6.inp -29.47155900826316 OK ( 1.85 sec) N3-7.inp -29.34245996464265 OK ( 2.15 sec) N3-8.inp -27.49588880544157 OK ( 1.55 sec) N3-9.inp -29.51855241379682 OK ( 1.39 sec) N3-10.inp -29.76885496565907 OK ( 1.19 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.65 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.75 sec) H-1.inp -0.48747822927140 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209735921 OK ( 0.31 sec) H2O.inp -17.16150637179154 OK ( 1.38 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.68 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.54 sec) H2O-dist-3.inp -34.28553811389266 OK ( 0.63 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.64 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.28 sec) H2_trip.inp -0.71619563505473 OK ( 0.63 sec) C-sic-1.inp -5.25260234791278 OK ( 1.54 sec) C-sic-2.inp -5.28420620593518 OK ( 0.76 sec) C_ot.inp -5.33746454516257 OK ( 0.47 sec) C_fermi.inp -5.34109284627947 OK ( 0.37 sec) Al_fermi.inp -8.17296838715155 OK ( 2.31 sec) H2O-plan-2.inp - OK ( 1.92 sec) H2O-plan-3.inp - OK ( 18.23 sec) H2O-broy.inp -15.92280592863540 OK ( 0.56 sec) H2O-dist-17.inp -33.47012389900990 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-2 (120 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-3 (145 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-3 (146 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-1 (147 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420388 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.34 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310768 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.42 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741994 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699138 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535907 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.58 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.56 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.45 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.02 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.28 sec) UO2-2x2x2-genpot_units.inp -77.461096432231329 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232638 OK ( 0.39 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.69 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722160 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.83 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.39 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.61 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.45 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459951 OK ( 0.90 sec) UO2-2x2x2-cascade-1.inp -77.223324647988306 OK ( 2.28 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089795 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499203 OK ( 0.37 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070694 OK ( 0.30 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067098 OK ( 0.22 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070878 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845497 OK ( 0.63 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853398 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855161 OK ( 0.23 sec) UO2-4x4x4-fixd.inp -619.588154772230610 OK ( 0.76 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.29 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.23 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.73 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-7-2 (121 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-laplace-mp2 (148 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679351E+00 OK ( 11.67 sec) ch3.inp 2.83902800877E+01 OK ( 5.69 sec) ch4-admm.inp -7.10694500615E+00 OK ( 9.08 sec) h2o.inp 1.26297506304E+01 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-stress (136 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NNP/regtest-1 (149 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093565 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 2.11 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 2.21 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.67 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-2-erf (139 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-5 (150 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.19 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.47 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.30 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.65 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.34 sec) al2o3.inp -0.281494799779E+03 OK ( 0.83 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.53 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.43 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.50 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.43 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.48 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.34 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.27 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.06 sec) NaCl.inp -0.754271873807E+02 OK ( 0.45 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.59 sec) water_2_TS.inp -0.0007023080 OK ( 2.67 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.51 sec) argon.inp -0.0001787063 OK ( 2.28 sec) 2d_pot.inp -0.3565450054 OK ( 0.07 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.60 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.43 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.83 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-3 (137 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-7 (151 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249667 OK ( 10.01 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 10.63 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272437 OK ( 9.82 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781686 OK ( 10.63 sec) si8_lsd_broy_stm.inp -30.92831595126401 OK ( 5.45 sec) si8_lsd_broy_wc_ene.inp 1440.4655688236 OK ( 4.25 sec) si8_lsd_broy_wc.inp 2032.3788481158 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-2 (130 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sos-mp2-lr (152 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784448 OK ( 9.63 sec) FHchain-dogleg.inp -99.282984855903294 OK ( 28.62 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 4.68 sec) ice-block-diag-trustr.inp -137.557304501045166 OK ( 16.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-trustr (129 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-3 (153 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.43 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.80 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.61 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.45 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.57 sec) o2-gapw-uks-4.inp 0.766293E+03 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-5 (140 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-strong (154 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 11.67 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 14.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-1 (142 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-stress (155 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 1.45 sec) H2-big-2.inp -27.808422055528283 OK ( 1.32 sec) H2-big-3.inp -27.808586398678827 OK ( 1.31 sec) H2-big-4.inp -27.808505168773834 OK ( 1.29 sec) H2-big-5.inp -18.233645147453597 OK ( 0.62 sec) H2-big-6.inp -18.233645147453597 OK ( 0.52 sec) H2-big-7.inp -27.808422055041135 OK ( 2.37 sec) H2-big-8.inp -27.808422055041135 OK ( 2.54 sec) H2-big-9.inp -27.808395635731472 OK ( 1.21 sec) H2-big-10.inp -27.861568559739542 OK ( 5.55 sec) H2-big-11.inp -27.861590138550095 OK ( 10.53 sec) H2-big-12.inp -27.808422055041142 OK ( 1.36 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.61 sec) H2-big-nimages.inp -27.808422055041145 OK ( 1.45 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.29 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.00 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-1 (138 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-2-swave (156 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 11.07 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 13.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-3 (146 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-3 (157 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483267 OK ( 6.84 sec) RI_laplace_MP2_CH3.inp -7.261764758835886 OK ( 8.22 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494376 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-laplace-mp2 (148 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-4 (158 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST test_01.inp - OK ( 6.58 sec) test_02.inp - OK ( 1.51 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.95 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 ( 0.10 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.33 sec) dbcsr_types.inp - OK ( 0.24 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.31 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.26 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.27 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.27 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.40 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.74 sec) test_eri_mme_accuracy.inp - OK ( 0.96 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.11 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.07 sec) test_eri_mme_performance.inp - OK ( 2.59 sec) test_minimax.inp - OK ( 0.74 sec) test_shg_integrals_01.inp - OK ( 2.19 sec) test_shg_integrals_02.inp - OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/LIBTEST (134 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-2 (159 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.79 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 1.59 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 3.00 sec) He2H-cdft-state-2a.inp 1.994632273709 OK ( 2.61 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.39 sec) He2H-mixed-cdft-1.inp -6.84813719594142 OK ( 1.25 sec) He2H-mixed-cdft-2.inp -7.90368524039208 OK ( 1.13 sec) He2H-mixed-cdft-3.inp -5.78009324695018 OK ( 0.92 sec) He2H-mixed-cdft-4.inp -6.73674733965880 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-5 (150 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-laplace-mp2-cubic (160 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.92 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.77 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.33 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.31 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.95 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.09 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.29 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.89 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.09 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.78 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.41 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-tddfpt (144 of 263) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 3.75 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832582 OK ( 4.22 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.95 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 0.93 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.37 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605731363 OK ( 1.48 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.93 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835231 OK ( 4.82 sec) CH_GV09_1.0.inp -4.43307760727041 OK ( 7.92 sec) H2O_GV09_1.0.inp -13.36025091212546 OK ( 9.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hole-funct (141 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-image (161 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-4 (162 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137045 OK ( 0.83 sec) C4H10-qmmm-gauss-1.inp -27.99615935897715 OK ( 0.42 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.68 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 1.12 sec) C4H10-qmmm-gauss-4.inp -14.20640099562933 OK ( 1.18 sec) C4H10-qmmm-gauss-5.inp -14.20640099562946 OK ( 1.17 sec) C4H10-qmmm-gauss-6.inp -14.20640099562917 OK ( 1.11 sec) C4H10-qmmm-gauss-7.inp -14.93841856836994 OK ( 1.18 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.62 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.64 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.51 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.52 sec) sio2-qmmm-gauss-1.inp -487.25602648630149 OK ( 1.69 sec) sio2-qmmm-gauss-2.inp -487.31898448582228 OK ( 1.64 sec) sio2-qmmm-gauss-3.inp -488.02714102063823 OK ( 1.09 sec) constr.inp -28.2314151411 OK ( 2.70 sec) C4H10-qmmm-gauss-12.inp -14.20640099562917 OK ( 1.21 sec) constr_hb_mm.inp -30.72831524249528 OK ( 1.98 sec) constr_hb_qm.inp -30.55019251858205 OK ( 1.96 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-3 (145 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-4 (163 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661943 OK ( 10.11 sec) H2O-sos-mp2-lr.inp -16.861066997408010 OK ( 8.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sos-mp2-lr (152 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-1-vib (164 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833891230 OK ( 8.59 sec) cu2cl6_m3_std.inp -169.43148332897749 OK ( 8.72 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859055 OK ( 8.28 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975745 OK ( 8.53 sec) o2.inp -31.67129696553237 OK ( 8.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-bs (143 of 263) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130710 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743669 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301943 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-2-swave (156 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-2 (165 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-2 (166 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.59 sec) HeH-cdft-newton-fd1.inp -2.432124886086769 OK ( 5.45 sec) HeH-cdft-md-newton-1-1.inp -2.438122049411071 OK ( 3.04 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478429 OK ( 4.17 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478350 OK ( 4.06 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301793 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-3 (157 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-gapw (167 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 9.62 sec) bn.inp -50.599959228811926 OK ( 11.93 sec) BNH2-sheet.inp -13.641848377424129 OK ( 7.23 sec) FH-chain.strong.inp -98.638850796748173 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-strong (154 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-2 (168 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.12 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 4.31 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 3.98 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 6.21 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-image (161 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-3 (169 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463701 OK ( 8.85 sec) H2O_ADMM_MP2.inp -17.098151921331041 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-4 (163 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-2 (170 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.47 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.49 sec) H+.inp 0.016349647995117 OK ( 0.46 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632455 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.15 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.58 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.23 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.63 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.04 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.93 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.90 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.88 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.85 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-3 (153 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-chi-1 (171 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400322 OK ( 3.91 sec) si8_broy_kry.inp -31.06534449643910 OK ( 5.54 sec) si8_broy_kry_r.inp -31.06537126808143 OK ( 11.83 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.53 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.54 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 6.18 sec) md-01.inp -0.116386167908E+01 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-7 (151 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-2 (172 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.42 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.50 sec) vib-mixed.inp 2160.693948 OK ( 3.14 sec) dip-mixed.inp -17.248506334913028 OK ( 0.83 sec) vib-int-mixed.inp 2284.489403 OK ( 12.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-1-vib (164 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-nonscc (173 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720121 OK ( 9.36 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944020 OK ( 10.62 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944015 OK ( 10.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-laplace-mp2-cubic (160 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-3 (174 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.01 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.08 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.03 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.32 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.89 sec) ethene.inp 0.300193181240E-02 OK ( 0.34 sec) butane.inp 0.465913117368E-01 OK ( 0.80 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.41 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.37 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.49 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.30 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.38 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.33 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.44 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.31 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.18 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.41 sec) h2po4.inp -0.793833783008E+01 OK ( 0.72 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.88 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.00 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.98 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.15 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.13 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-2021-08-05_12-24-56/tests/Fist/regtest-1-2 (159 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-filtermat (175 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664183 OK ( 1.58 sec) c8_broy.inp -43.77621008751796 OK ( 1.97 sec) c8_broy_gop.inp -44.22132785401269 OK ( 3.49 sec) c8_broy_gapw.inp -41.31719460954750 OK ( 3.11 sec) c8_broy_gapw_gop.inp -41.82739236901066 OK ( 6.35 sec) Ne_nlcc_md.inp -70.15254024270344 OK ( 3.95 sec) c8_broy_elpa.inp -43.77621008751696 OK ( 2.05 sec) Ne_GAPW_nlcc_md.inp -70.17028025545596 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-4 (162 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-3 (176 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 11.62 sec) H2O-02.inp -17.157097357547670 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-2 (166 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-2 (177 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728133 OK ( 1.91 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.01 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 6.33 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-gapw (167 of 263) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316860E-02 OK ( 2.56 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 3.75 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 3.53 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 5.84 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 2.89 sec) SiC-stress-tpss.inp 1.33145056112E+00 OK ( 18.88 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-stress (155 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-4 (178 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-3 (179 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.35 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.67 sec) nh3-meta-ref.inp - OK ( 0.38 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.68 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.69 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.67 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.67 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.66 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.59 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.71 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.29 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.35 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.33 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.53 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.03 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.24 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.50 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.29 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.26 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.68 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.72 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.18 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.62 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.73 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.69 sec) nh3-meta-walks_2r.inp 0.146633526495E-01 OK ( 0.63 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424969 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-4 (158 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-4 (180 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 6.53 sec) CH3_GPW.inp -7.299545357478561 OK ( 11.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-3 (169 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa-rse (181 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320594 OK ( 4.53 sec) CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 9.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-3 (174 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-1 (182 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 6.66 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.32 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 7.04 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 39.63 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 7.35 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NNP/regtest-1 (149 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-epr-2 (183 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.29 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.38 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.35 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 ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.13 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.29 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.50 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.11 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.30 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.71 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.61 sec) sod.inp 0.119421504330E+02 OK ( 0.20 sec) sod2.inp 0.119421504330E+02 OK ( 0.20 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.99 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.03 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.90 sec) H2O-ST_debug.inp 0.000001983494 OK ( 3.78 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.26 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.26 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.20 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.34 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-2 (165 of 263) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.39 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.74 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.75 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.75 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.76 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.81 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.90 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.47 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.66 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.62 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.82 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.97 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.81 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.34 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-2 (168 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw-ic-model (184 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rs-dhft (185 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.64 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.57 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.15 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-chi-1 (171 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-meta (186 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880883 OK ( 2.04 sec) wfn_ex2.inp -636.12635360967965 OK ( 2.08 sec) wfn_ex3.inp -636.12635356502801 OK ( 2.07 sec) wfn_ex4.inp -636.12635359101080 OK ( 2.54 sec) H2O-4.inp -636.04298707893042 OK ( 3.85 sec) LiH.inp 1.04528094398E+01 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-3 (176 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/xTB/regtest (187 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.53 sec) HeH-cdft-newton-fd1backward.inp -2.80098998923827 OK ( 1.48 sec) HeH-cdft-newton-fd2.inp -2.71319941548988 OK ( 1.90 sec) HeH-cdft-newton-fd1central.inp -2.76357541225956 OK ( 1.83 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852648824387 OK ( 4.66 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516509 OK ( 1.00 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929379 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-2 (172 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-9 (188 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-1 Ac.inp -24338.791030114000 OK ( 0.12 sec) Ag.inp -5315.691187428833 OK ( 0.40 sec) Al.inp -242.815232497784 OK ( 0.28 sec) Am.inp -30427.792798441755 OK ( 0.61 sec) Ar.inp -526.694446799818 OK ( 0.27 sec) As.inp -2260.822276847680 OK ( 0.34 sec) At.inp -21838.167125322703 OK ( 0.11 sec) Au.inp -19017.203789898147 OK ( 0.15 sec) Ba.inp -8135.267022793031 OK ( 0.08 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252417 OK ( 0.60 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137118 OK ( 0.32 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522536 OK ( 0.04 sec) Ce.inp -7580.953295739566 OK ( 0.20 sec) Cf.inp -32945.088998310639 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504855052 OK ( 0.11 sec) Co.inp -1380.064008932946 OK ( 0.27 sec) Cr.inp -1048.280115347608 OK ( 0.24 sec) Cs.inp -7783.852858866946 OK ( 0.31 sec) Cu.inp -1660.947580362260 OK ( 0.46 sec) Dy.inp -12424.359254432258 OK ( 0.34 sec) Er.inp -13365.376348109558 OK ( 0.24 sec) Es.inp -28975.418149042984 OK ( 0.04 sec) Eu.inp -11038.900942216122 OK ( 0.26 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344721 OK ( 0.24 sec) Fr.inp -24256.533496930108 OK ( 0.28 sec) Ga.inp -141.305136524845 OK ( 0.18 sec) Gd.inp -10382.687670791549 OK ( 0.22 sec) Ge.inp -2076.605271023545 OK ( 0.62 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084759 OK ( 0.14 sec) Hg.inp -18489.969415112238 OK ( 0.62 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656411 OK ( 0.32 sec) I.inp -6277.337937891358 OK ( 0.02 sec) In.inp -5742.002592064525 OK ( 0.35 sec) Ir.inp -16809.392853649304 OK ( 0.39 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503367 OK ( 0.12 sec) La.inp -8907.178393448143 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558652 OK ( 0.17 sec) Lu.inp -13847.754838320012 OK ( 0.10 sec) Md.inp -32034.920390459174 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992360 OK ( 0.21 sec) Mo.inp -7.280764062212 OK ( 0.09 sec) Na.inp -162.164361900051 OK ( 0.57 sec) Nb.inp -3788.706944734592 OK ( 0.17 sec) Nd.inp -9285.360557295477 OK ( 0.49 sec) Ne.inp -128.741292431383 OK ( 0.38 sec) Ni.inp -1507.584369129006 OK ( 0.42 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846948 OK ( 0.11 sec) Np.inp -26324.227023421823 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.12 sec) Os.inp -16293.593739778846 OK ( 0.20 sec) Pa.inp -25009.637645804287 OK ( 0.21 sec) Pb.inp -19523.620036653600 OK ( 0.34 sec) Pd.inp -4937.941493761913 OK ( 0.44 sec) P.inp -341.025422074613 OK ( 0.71 sec) Pm.inp -9651.249736044872 OK ( 0.23 sec) Po.inp -20670.502303047528 OK ( 0.23 sec) Pr.inp -8895.969300207918 OK ( 0.12 sec) Pt.inp -16995.855824396458 OK ( 0.12 sec) Pu.inp -27028.459891878894 OK ( 0.49 sec) Ra.inp -14723.104398983760 OK ( 0.12 sec) Rb.inp -2936.319637163682 OK ( 0.34 sec) Re.inp -15779.783125021480 OK ( 0.11 sec) Rh.inp -4682.991529519684 OK ( 0.07 sec) Rn.inp -21819.776384259465 OK ( 0.44 sec) Ru.inp -4438.882360361484 OK ( 0.19 sec) Sb.inp -6310.230407621427 OK ( 0.20 sec) Sc.inp -758.665287388328 OK ( 0.20 sec) Se.inp -2401.120959563847 OK ( 0.35 sec) Si.inp -289.360567005379 OK ( 0.23 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654828 OK ( 0.45 sec) Sn.inp -6019.814831869657 OK ( 0.18 sec) Sr.inp -3129.388218546487 OK ( 0.18 sec) Ta.inp -14795.474901677382 OK ( 0.23 sec) Tb.inp -11229.649115708398 OK ( 0.18 sec) Tc.inp -4206.714144398867 OK ( 0.11 sec) Te.inp -6614.277191170429 OK ( 0.32 sec) Th.inp -24362.665311389996 OK ( 0.44 sec) Ti.inp -849.069869775765 OK ( 0.28 sec) Tl.inp -18964.980392422651 OK ( 0.14 sec) Tm.inp -12943.673231341238 OK ( 0.40 sec) U.inp -25598.130377186000 OK ( 0.74 sec) V.inp -941.660675122609 OK ( 0.17 sec) W.inp -15283.018032218388 OK ( 0.27 sec) Xe.inp -5307.534782330834 OK ( 0.19 sec) Yb.inp -13395.794054369182 OK ( 0.17 sec) Y.inp -3333.557345854188 OK ( 0.12 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697577 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-1 (147 of 263) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-1 (189 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 2.88 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728286 OK ( 3.42 sec) CH3-hybrid-handh-lsd.inp -39.50416074421357 OK ( 3.38 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535549 OK ( 2.90 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303201 OK ( 3.21 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 3.18 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-2 (170 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nlmo (190 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gw-ic-model (184 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-4 (191 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753358 OK ( 9.19 sec) Cubic_RPA_RSE_H2.inp -1.174785704101151 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ri-rpa-rse (181 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-8 (192 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.11 sec) ch2o-r.inp -5.81373413468792 OK ( 0.13 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008767 OK ( 0.78 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.67 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.45 sec) h2o-32_4.inp -131.07520911521169 OK ( 2.68 sec) MoS.inp -2.99616182900092 OK ( 0.28 sec) n2.inp -4.86560729572791 OK ( 0.69 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.05 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.42 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.70 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.61 sec) si_kp2.inp - OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-nonscc (173 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-1 (193 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.39 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.63 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-epr-2 (183 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest_2 (194 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.40 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.42 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 0.47 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.78 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.67 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.62 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 0.70 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.72 sec) H2O-xtb-tc2-1.inp -92.315984177510870 OK ( 0.63 sec) H2O-xtb-tc2-2.inp -92.315984177511254 OK ( 0.71 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.40 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.41 sec) h2o_vib.inp 1465.675518 OK ( 3.44 sec) tmol.inp -41.908538858132445 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/xTB/regtest-4 (180 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-1 (195 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356177 OK ( 6.62 sec) H2O-rsLDAlrMP2.inp -16.899255585036205 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rs-dhft (185 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/DFTB/regtest (196 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346202711936 OK ( 7.83 sec) H2O_B2PLYP.inp -76.294872753305597 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-1 (189 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-10 (197 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260895 OK ( 3.31 sec) 2gly_IT-NEB-CV.inp -1.78745287506736 OK ( 4.71 sec) 2gly_IT-NEB-CV-res.inp -1.79824935420044 OK ( 1.88 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294839192 OK ( 8.67 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84447397836630 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-4 (178 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-2 (198 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.29 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.23 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.18 sec) epc_1.inp -5.77019903377017 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.23 sec) epc_3.inp -5.77019903377017 OK ( 0.26 sec) epc_4.inp -5.77021119370205 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.36 sec) fdeb_2.inp - OK ( 1.16 sec) fdeb_3.inp - OK ( 1.06 sec) fdeb_4.inp - OK ( 1.54 sec) fdeb_5.inp - OK ( 1.17 sec) fdeb_6.inp - OK ( 1.44 sec) fdeb_7.inp - OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/xTB/regtest (187 of 263) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.35 sec) crys_per_qmmm_anal.inp -0.03306937253921 OK ( 2.47 sec) crys_per_qmmm_spln.inp -0.03306936689224 OK ( 2.09 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.44 sec) acn-qmmm-re.inp -14.78512402427790 OK ( 0.64 sec) acn-conn-1.inp -291.88277950561132 OK ( 2.49 sec) wat_nacl.inp -16.691503876246994 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-4 (191 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-3 (199 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-4 (200 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111502 OK ( 2.38 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.22 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.63 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.37 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.45 sec) dftd3src1.inp -0.02610167828267 OK ( 5.59 sec) dftd3src2.inp -0.01190472610032 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-vdw-corr-1 (182 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-md-lgvregion (201 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 17.78 sec) acid_water_meta.inp -79.84585655596869 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-meta (186 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hirshfeld (202 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-3 cc1.inp -45.38964266770501 OK ( 30.52 sec) bn1.inp 27 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-kp-3 (179 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-eda (203 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 10.22 sec) Si-nlmos.inp 118.5296581662 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nlmo (190 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-1 (204 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 7.80 sec) C2H4_GRRM.inp -13.92453880694745 OK ( 0.35 sec) h2o_GRRM.inp 1465.675518 OK ( 3.34 sec) C2H4_frozen_GRRM.inp -13.92453880694745 OK ( 0.36 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.37 sec) C2H4_SCINE.inp -13.13721155240722 OK ( 0.48 sec) h2o_SCINE.inp 1465.675518 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-9 (188 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-1 (205 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.64 sec) HeH-cdft-secant.inp -2.43380161366974 OK ( 2.09 sec) HeH-cdft-broyden-bt1.inp -2.43247404298199 OK ( 3.72 sec) HeH-cdft-broyden-bt2.inp -2.43226496743118 OK ( 3.37 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891769 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-4-1 (193 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine (206 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.17 sec) G87_2.inp -0.145433971013E+01 OK ( 2.58 sec) G96.inp -0.136974966200E+01 OK ( 2.80 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.98 sec) water.inp -0.217671791223E-04 OK ( 1.08 sec) water_vel.inp 0.326955141887E-03 OK ( 1.03 sec) water_2.inp 0.210987116850E-02 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-8 (192 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-2 (207 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641260029 OK ( 8.14 sec) Si_bulk8-2.inp -31.297821641286479 OK ( 8.05 sec) Si_bulk8-3.inp -31.297821641296835 OK ( 8.66 sec) Si_bulk8-4.inp -31.297821641283090 OK ( 8.47 sec) Si_bulk8-5.inp -31.297821642751156 OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dft-filtermat (175 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-4 (208 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.71 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.71 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.83 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.84 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.68 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.59 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.60 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.75 sec) Si_tersoff_qmmm.inp -3418.06809308936499 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/SE/regtest_2 (194 of 263) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012438 OK ( 6.69 sec) Li.inp -7.442887463667660 OK ( 8.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mp2-1 (195 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-1 (209 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-all-electron (210 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.29 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 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 ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.11 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.05 sec) U.inp -25598.253318868869 OK ( 6.66 sec) Ru.inp -15.9518066199 OK ( 2.48 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.67 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 ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.05 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046110 OK ( 0.28 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 ( 0.05 sec) slater_6.inp 3762956.0631008376 OK ( 0.14 sec) slater_7.inp -2.8616551305 OK ( 1.56 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751054 OK ( 3.07 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.26 sec) C_tpss.inp -37.801438870459 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-2 (177 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-shell-pol (211 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 11.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sccs-2 (198 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-2 (212 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.14 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.11 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796088 OK ( 0.18 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.13 sec) fdeb_2.inp - OK ( 1.07 sec) fdeb_3.inp - OK ( 0.97 sec) fdeb_4.inp - OK ( 1.34 sec) fdeb_5.inp - OK ( 0.86 sec) fdeb_6.inp - OK ( 1.27 sec) fdeb_7.inp - OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/DFTB/regtest (196 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-excl-R (213 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058509 OK ( 10.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-almo-eda (203 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-14 (214 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 1.29 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.32 sec) langevin_regions-3.inp -34.28350497029997 OK ( 1.34 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.35 sec) langevin_regions-5.inp -34.36743843099326 OK ( 1.86 sec) langevin_regions-6.inp -34.36335813030996 OK ( 1.91 sec) langevin_regions-7.inp -34.37404120268137 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-md-lgvregion (201 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-excl-G (215 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.19 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.21 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.61 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.66 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.81 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.25 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.82 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.49 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.89 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.71 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-10 (197 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-1 (216 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.63 sec) water-cdft-1.inp 7.980507208154 OK ( 0.51 sec) water-cdft-2.inp 7.980507208154 OK ( 0.41 sec) water-cdft-3.inp 7.980507208154 OK ( 0.40 sec) water-cdft-4.inp 7.980507208154 OK ( 0.39 sec) water-cdft-5.inp 7.980507208154 OK ( 0.38 sec) water-cdft-6.inp 7.980507208154 OK ( 0.36 sec) water-cdft-9.inp 9.993315307080 OK ( 4.69 sec) water-cdft-7.inp 7.895327942825 OK ( 0.31 sec) water-cdft-8.inp 7.980463707323 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-1 (205 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-2 (217 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.22 sec) NO2-ROKS.inp -203.77833570926884 OK ( 2.45 sec) C-levelshift.inp -37.44694658478127 OK ( 1.31 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 3.96 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gapw-2 (207 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-3 (218 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508753 OK ( 4.72 sec) H2O_DSD-BLYP.inp -76.311305833143194 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-double-hybrid-2 (212 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-1 (219 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.74 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.45 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-all-electron (210 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-1 (220 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 1.00 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 0.89 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.94 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.83 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 1.26 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.30 sec) o2_ot_refine_diis_1.inp -31.68975974949758 OK ( 1.47 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 1.34 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.26 sec) o2_ot_refine_roks.inp -31.23722653728791 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine (206 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-as (221 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.43 sec) htest_2.inp -17.14603641519601 OK ( 0.39 sec) htest_3.inp -17.14603641519601 OK ( 0.42 sec) htest_4.inp -17.14603641519600 OK ( 0.44 sec) htest_5.inp -17.14603641519601 OK ( 0.37 sec) htest_6.inp -17.14603641519601 OK ( 0.46 sec) htest_7.inp -17.13771713041179 OK ( 0.49 sec) htest_8.inp -17.13771713041179 OK ( 0.45 sec) htest_9.inp -17.13771713041178 OK ( 0.62 sec) hlsd_1.inp -16.81101156813311 OK ( 0.58 sec) hlsd_2.inp -16.81101156813313 OK ( 0.80 sec) hlsd_3.inp -16.81101156813313 OK ( 0.67 sec) hlsd_4.inp -16.81101156813313 OK ( 0.71 sec) hlsd_5.inp -16.81101156813313 OK ( 0.81 sec) hlsd_6.inp -16.80070757658133 OK ( 0.81 sec) hlsd_7.inp -16.80070757658133 OK ( 0.83 sec) hlsd_8.inp -16.80070757658133 OK ( 0.92 sec) hlsd_9.inp -16.80070757658133 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hirshfeld (202 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-3 (222 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.15 sec) H2-vib_tc.inp -5.75148845 OK ( 5.28 sec) H2O-2.inp -17.14619644944913 OK ( 0.80 sec) H2O-3.inp -17.14553123442894 OK ( 0.78 sec) H2O-4.inp -17.14677584577025 OK ( 0.71 sec) ZrO.inp -62.20561057734396 OK ( 0.54 sec) Ar-12.inp -21.04251999575908 OK ( 0.78 sec) Ar-13.inp -21.12624107439710 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-2-1 (204 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FARMING/regtest-1 (223 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137079121 OK ( 4.25 sec) si8_lsd_broy_wc_list.inp 992.1693046454 OK ( 4.59 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824553 OK ( 4.37 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.04 sec) c8_kerker.inp -44.11857062837823 OK ( 1.02 sec) c8_pmix.inp -43.56688833744320 OK ( 0.96 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-gpw-6-3 (199 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-2 (224 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.21 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.04 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.02 sec) argon.inp -0.211229963864E+00 OK ( 0.74 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.71 sec) water_1.inp 0.374760458659E-02 OK ( 1.03 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.72 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-1-1 (209 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-1 (225 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912356 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912359 OK ( 0.83 sec) H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 0.69 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.84 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.75 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156239 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.75 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912359 OK ( 0.80 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 0.71 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.67 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.74 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.66 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-dm-ls-scf-4 (208 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-2 (226 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429042494 OK ( 9.88 sec) input_shell.inp -178.836492432595293 OK ( 9.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-shell-pol (211 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine-2 (227 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379993 OK ( 1.06 sec) H2O-sl.inp -16.68704759379987 OK ( 1.51 sec) H2O-lsd-c.inp -16.68704759379993 OK ( 1.09 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.55 sec) H2O-lsd-c_ic.inp -16.68704759379993 OK ( 1.23 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hfx-2 (217 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-2 (228 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.82 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.97 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.88 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.87 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.93 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.67 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-14 (214 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-2 (229 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.50 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.63 sec) H2-rtp.inp -0.90223968349591 OK ( 0.81 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.21 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.87 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-rtp-1 (220 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-3-1 (230 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.59 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.00 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-3 (218 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-hirshfeld (231 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.80 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.19 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 2.68 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-hybrid-1 (219 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-optbas (232 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 1.85 sec) be.inp -14.49107600944330 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-as (221 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-spin-spin-1 (233 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.73 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.65 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-1 (216 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine-3 (234 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.09 sec) farming-2.inp - OK ( 1.04 sec) farming-3.inp - OK ( 0.95 sec) farming-4.inp - OK ( 0.96 sec) farming-5.inp - OK ( 0.97 sec) farming-6.inp - OK ( 0.75 sec) farming-7.inp - OK ( 0.92 sec) farming-8.inp - OK ( 0.96 sec) farming-9.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FARMING/regtest-1 (223 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-5 (235 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845325 OK ( 1.04 sec) opt-1.inp -.46916008E+03 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-optbas (232 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-9 (236 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.24 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.40 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.40 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.33 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.35 sec) HeH-cdft-3.inp 1.197176182548 OK ( 0.36 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-hirshfeld (231 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mom-1 (237 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.23 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 1.79 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.07 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574864 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-3-1 (230 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/TAMC/regtest (238 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.35 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.38 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.33 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.43 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.28 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.44 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.51 sec) HeH-cdft-5.inp 0.1451730892935 OK ( 0.75 sec) HeH-cdft-6.inp 0.1451730892935 OK ( 0.75 sec) HeH-cdft-7.inp 0.1451730892935 OK ( 0.71 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.30 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-cdft-2 (224 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-13 (239 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.79 sec) ch4-gapw-issc-2.inp 0.1124123675279364E+01 OK ( 0.78 sec) no-gapw-issc-1.inp 0.2411285287591617E+03 OK ( 0.85 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.45 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.83 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-spin-spin-1 (233 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-1 (240 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.26 sec) 2gly_DIIS-NEB.inp -2.62726002522033 OK ( 1.28 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 1.14 sec) 2gly_DIIS-SD-2.inp -1.06490775790889 OK ( 1.09 sec) 2gly_DIIS-DNEB.inp -1.91989337360346 OK ( 1.42 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-2 (228 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS (241 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.26 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-nmr-2 (229 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-11 (242 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.11 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.23 sec) c_32_Ca33Ge.inp - OK ( 0.20 sec) c_32_Ca7Ge.inp - OK ( 0.32 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.60 sec) c_32_Cr23C6.inp - OK ( 0.52 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.30 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.12 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.30 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.21 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.25 sec) c_32_Pt3O4.inp - OK ( 0.07 sec) c_32_Sb2Tl7.inp - OK ( 0.13 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.14 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.20 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.03 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.05 sec) c_5_aSe.inp - OK ( 0.14 sec) c_5_AsGa.inp - OK ( 0.02 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.03 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.01 sec) c_5_P84.inp - OK ( 0.34 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-4 (200 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-3 (243 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.39 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.48 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232903 OK ( 0.67 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232901 OK ( 0.71 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.30 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.26 sec) o2_ot_refine_3.inp -31.60858514413052 OK ( 0.45 sec) o2_ot_refine_4.inp -31.58768162895351 OK ( 0.41 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.12 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.13 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine-3 (234 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-spgr (244 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/TAMC/regtest dimer.inp -31.336010772674882 OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/TAMC/regtest (238 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sto (245 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS C.inp -5.33863059845550 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS (241 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SWARM/regtest-glbopt-1 (246 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775236 OK ( 1.22 sec) 2gly_CI-NEB.inp -0.18925537289842 OK ( 1.38 sec) 2gly_EB-NEB.inp 49.32408422891187 OK ( 1.26 sec) 2gly_IT-NEB.inp 0.38518828458657 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-1 (240 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-properties/resp (247 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.25 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.29 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.27 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.25 sec) o2_ot_chol_1.inp -31.70785812512630 OK ( 0.32 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 0.37 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.38 sec) o2_ot_lwdn_diis_1.inp -31.81621403029272 OK ( 0.40 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.12 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.16 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.13 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.19 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.19 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.23 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.19 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.22 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-ot-refine-2 (227 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-3 (248 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418271 OK ( 0.64 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.72 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.77 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.66 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 0.90 sec) h2o_pbe_mom_t2.inp -16.87080862224981 OK ( 0.74 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-mom-1 (237 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-debug (249 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sto H2O_t1.inp -75.65968909943419 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sto (245 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/optimize_input/regtest-1 (250 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-spgr copper.inp 225 OK ( 1.39 sec) quartz.inp 154 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-spgr (244 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-2 (251 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.51 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-3 (243 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lsroks (252 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-9 (236 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-3 (253 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.28 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.26 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.36 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/DFTB/regtest-debug (249 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-linearscaling (254 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28421813E-01 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SWARM/regtest-glbopt-1 (246 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-1 (255 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.24 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.07 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-13 (239 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-lrigpw (256 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lsroks O2.inp -31.43642997434282 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-lsroks (252 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-11 (242 of 263) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.38 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.73 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/optimize_input/regtest-1 (250 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-field (257 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gauss (258 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/FE/regtest-2 (251 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gal19 (259 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664307 OK ( 0.66 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/NEB/regtest-3 (253 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gal21 (260 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-fftw (261 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.71 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.47 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.47 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.48 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-pao-3 (248 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-libxc (262 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.12 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-excl-R (213 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-spgr (263 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.48 sec) CH3OH_periodic.inp 2.456029 OK ( 0.42 sec) graphite.inp -1.073313 OK ( 1.13 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.36 sec) graphite_REPEAT.inp 0.006058 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-properties/resp (247 of 263) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026098028 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QMMM/QS/regtest-lrigpw (256 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171413 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gal19 (259 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/ATOM/regtest-libxc (262 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985855 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-fftw (261 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.56 sec) w3-filter.inp -51.14051793253211 OK ( 0.89 sec) w3-filter-2.inp -78.30555080313513 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-linearscaling (254 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-field efield.inp - OK ( 0.13 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-field (257 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.07 sec) zro_print_atoms.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-spgr (263 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004945975 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gal21 (260 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.33 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.09 sec) H2O-MNDO.inp -12.913048351744983 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/SE/regtest-3-1 (255 of 263) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.13 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-excl-G (215 of 263) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.13 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.09 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 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 ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.19 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.05 sec) c_31_MgSnCu4.inp - OK ( 0.05 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-3 (222 of 263) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.92 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.06 sec) c_10_omega.inp - OK ( 0.02 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.02 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.12 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.02 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.04 sec) c_17_AuCu.inp - OK ( 0.02 sec) c_17_B50.inp - OK ( 0.43 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.02 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.04 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.04 sec) c_17_NbP.inp - OK ( 0.03 sec) c_17_PbO.inp - OK ( 0.02 sec) c_17_PPr4.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-1 (225 of 263) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.04 sec) c_17_sCrFe.inp - OK ( 0.15 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.05 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.03 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.03 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.03 sec) c_24_sHex.inp - OK ( 0.01 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.03 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.02 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.01 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.15 sec) c_27_CaCl2.inp - OK ( 0.02 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-2 (226 of 263) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/Fist/regtest-gauss (258 of 263) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.01 sec) G_C3v.inp - OK ( 0.01 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.01 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.01 sec) G_C7.inp - OK ( 0.01 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.01 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.04 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.01 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.01 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/tests/QS/regtest-sym-5 (235 of 263) done in 30.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-08-05_12-24-56 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=89.47, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=32.034799999999976, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=21.61039999999997, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=13.197999999999993, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.008000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.916000000000004, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3393 Total number of tests 3393 GREPME 0 0 3393 0 3393 X Summary: correct: 3393 / 3393; 14min Status: OK -------------------------------------------------------------------------- Regtest took 847.00 seconds. -------------------------------------------------------------------------- Thu Aug 5 12:39:02 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-08-05 12:39:03+00:00