StartDate: 2021-03-06 19:02:15+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name Trying to pull image cp2k-toolchain-gcc5... success :-) Trying to pull image cp2k-gcc5... success :-) #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 54 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Mar 6 19:10:26 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26 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: 48a9b3d75196fc51a439791a272e037b7eddaff1 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Match file and project name --------------------------- 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 115568 115568 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-5.1.2/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-5.1.2/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-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.2/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-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/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 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (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-2021-03-06_19-10-26/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 (0x00007ffe2bbe2000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f28dc426000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f28dc222000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f28dc003000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f28dbc01000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f28db9fa000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f28d9754000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f28d93cb000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007f28d909a000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f28d8cfc000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f28d8acd000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f28d88b5000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f28d84c4000) /lib64/ld-linux-x86-64.so.2 (0x00007f28e0d14000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f28d80e5000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f28d7ea5000) -------------------------------------------------------------------------- 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-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/test/UNIT/parallel_rng_types_unittest (1 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/UNIT/parallel_rng_types_unittest (1 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/test/UNIT/memory_utilities_unittest (2 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/UNIT/memory_utilities_unittest (2 of 261) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/test/UNIT/libcp2k_unittest (3 of 261) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/test/UNIT/grid_unittest (4 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-corr_dipm (5 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-gapw (6 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rs-dhft (7 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/UNIT/grid_unittest (4 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sos-mp2-lr (8 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/UNIT/libcp2k_unittest (3 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rpa-lr (9 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-lr (10 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-xastdp (11 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw2x (12 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-negf (13 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-negf-fft (14 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa-axk (15 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa-rse (16 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-hirshfeld (17 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-embed (18 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pod (19 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-1 (20 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 2.20 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.56 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.53 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.45 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.42 sec) HeH-cdft-3.inp 1.197176182557 OK ( 0.46 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-hirshfeld (17 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-2 (21 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144068 OK ( 8.01 sec) H2O-srLDAlrMP2.inp -14.953293495369531 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rs-dhft (7 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-3 (22 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753308 OK ( 14.12 sec) Cubic_RPA_RSE_H2.inp -1.174785704100756 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa-rse (16 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-diag (23 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.12 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 20.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-corr_dipm (5 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-1 (24 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661847 OK ( 12.92 sec) H2O-sos-mp2-lr.inp -16.861066997407882 OK ( 12.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sos-mp2-lr (8 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-2 (25 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260499 OK ( 7.84 sec) H2O-mp2-gpw-lr.inp -16.964068900720928 OK ( 5.02 sec) H2O-ri-mp2-lr.inp -16.861821881789208 OK ( 8.35 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036564 OK ( 18.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-lr (10 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-3 (26 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-negf li_chain.inp - OK ( 50.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-negf (13 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-4 (27 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556704 OK ( 9.47 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022134 OK ( 6.30 sec) H2O-rpa-axk-lr.inp -16.840956522840756 OK ( 19.30 sec) H2O-rpa-cubic-lr.inp -16.867724875646335 OK ( 9.81 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482757105 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rpa-lr (9 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-5 (28 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 58.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-negf-fft (14 of 261) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-debug (29 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405792046 OK ( 33.72 sec) RPA_AXK_H2O_svd.inp -17.230359322892237 OK ( 32.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa-axk (15 of 261) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-strong (30 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 1.70 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.51 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 1.03 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 0.73 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.76 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.95 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.79 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.96 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 1.14 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.84 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.46 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.47 sec) h2o_vib.inp 1465.675518 OK ( 3.88 sec) tmol.inp -41.908538858132424 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-4 (27 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-5 (31 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.06 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 2.96 sec) H2O-field.inp - OK ( 7.94 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.84 sec) HF-field.inp -5.62817044142138 OK ( 1.69 sec) HF-field-gopt.inp -5.66007154677901 OK ( 0.84 sec) HF-field-debug.inp - OK ( 10.72 sec) HF-dfilter-debug.inp - OK ( 5.28 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.43 sec) HF-dfield.inp -5.66099020966660 OK ( 0.90 sec) HF-dfield-debug.inp - OK ( 6.28 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248341503 OK ( 1.28 sec) HF-loc-field-debug.inp - OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-2 (25 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Pimd/regtest-1 (32 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 39.77 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 42.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-3 (22 of 261) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Pimd/regtest-2 (33 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.17 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.46 sec) h2o_emd.inp -5.76683221354591 OK ( 3.22 sec) si8_wan.inp -14.36403406802527 OK ( 2.17 sec) si_kp.inp -14.75266668155261 OK ( 4.97 sec) tmol.inp -41.90853885813245 OK ( 1.12 sec) ch2o.inp -7.84456570305607 OK ( 0.25 sec) ch2o_print.inp -7.84456570305607 OK ( 0.39 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.53 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.87 sec) ch2o_loc.inp -13.55045387785825 OK ( 1.48 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.81 sec) si_print.inp -14.75266668154345 OK ( 5.25 sec) si_band.inp -14.75266668154345 OK ( 4.63 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.44 sec) graphite-stm.inp -7.91352193418845 OK ( 7.57 sec) si_dos.inp -14.75266668154345 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-3 (26 of 261) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-grad (34 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 1.03 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.21 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 4.30 sec) He2H-cdft-state-2a.inp 1.994632273729 OK ( 3.95 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 1.99 sec) He2H-mixed-cdft-1.inp -6.84813719593952 OK ( 1.67 sec) He2H-mixed-cdft-2.inp -7.90368523961368 OK ( 1.73 sec) He2H-mixed-cdft-3.inp -5.78009324696282 OK ( 1.30 sec) He2H-mixed-cdft-4.inp -6.73674733936170 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-5 (31 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-2 (35 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.78 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.25 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.00 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.58 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.67 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.20 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.24 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 31.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-debug (29 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-2 (36 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 10.63 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 10.78 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 8.46 sec) O2-HF-uks.inp 524.866496 OK ( 4.00 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 31.87 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 5.18 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.86 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 12.52 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 15.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw2x (12 of 261) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-2 (37 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212946 OK ( 14.13 sec) helium-pbe-4A.inp -5.08059541268065 OK ( 15.08 sec) helium-pbe-5A.inp -5.08297666374578 OK ( 10.79 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 18.24 sec) furane-pbe-4A.inp -80.83277823390671 OK ( 50.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pod (19 of 261) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-3 (38 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 10.79 sec) h2o_polar.inp 0.164538039002E+02 OK ( 13.78 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.18 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.16 sec) h2o_gga.inp 0.163373158130E+02 OK ( 32.55 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 35.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-1 (20 of 261) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-p-efield (39 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715858 OK ( 14.08 sec) bn.inp -50.599959228811890 OK ( 21.39 sec) BNH2-sheet.inp -13.641848377424097 OK ( 16.65 sec) FH-chain.strong.inp -98.638850796748471 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-strong (30 of 261) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-stress (40 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.15 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.36 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.76 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.84 sec) tmol.inp -41.90853885813245 OK ( 0.76 sec) h2.inp -1.03458111733093 OK ( 0.45 sec) h2_kab.inp -0.99816595710836 OK ( 0.41 sec) h2o-md.inp -185.14802701162756 OK ( 14.42 sec) h2o_str.inp -5.76547341028038 OK ( 4.61 sec) h2o-atprop.inp -185.16704903779581 OK ( 15.94 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.44 sec) si_geo.inp -14.55678348978412 OK ( 3.69 sec) si_kp.inp -14.75431646565681 OK ( 50.27 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-1 (24 of 261) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa (41 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846679 OK ( 2.79 sec) He2-cdft-diag-1.inp -4.526329437291670 OK ( 3.04 sec) He2-cdft-diag-2.inp -4.526329530761013 OK ( 3.11 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 2.02 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.00 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.02 sec) He2-mixed-cdft-diag-5.inp 444.493471275991 OK ( 2.21 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.01 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 2.30 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112594968 OK ( 2.83 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417745137 OK ( 2.82 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790101223 OK ( 2.31 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520781 OK ( 17.12 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492825 OK ( 15.78 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420253 OK ( 19.95 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550179067 OK ( 18.92 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401335 OK ( 10.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-diag (23 of 261) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kg (42 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918419 OK ( 9.37 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918414 OK ( 10.27 sec) CH3-BP-CAUCHY.inp -7.34857884918413 OK ( 10.54 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959336 OK ( 6.43 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 13.34 sec) H2O-ADMMP-OPTX.inp -16.84585714177493 OK ( 3.83 sec) O2-triplet-ADMMS.inp -31.32005439302277 OK ( 32.72 sec) MD-1.inp -8.05212222518271 OK ( 24.48 sec) H2-geo-ALL.inp -1.15560300364869 OK ( 16.61 sec) MD-2-ALL.inp -8.05318571872175 OK ( 18.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-gapw (6 of 261) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ec (43 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331177753E+02 OK ( 36.67 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 42.53 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 16.16 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 51.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-debug-2 (21 of 261) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-4 (44 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.36 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.48 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.78 sec) H2O-B3LYP-full-restart.inp - OK ( 1.40 sec) CO-PBE0.inp 519.471902 OK ( 6.69 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.50 sec) H2O-32-ot_solver.inp 500.422869 OK ( 23.09 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.70 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.83 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.98 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 6.22 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.72 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 26.89 sec) CH3-PBE-uks.inp 265.243341 OK ( 23.60 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.65 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-xastdp (11 of 261) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-8 (45 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.82 sec) ch2o_t2.inp 0.241502E+00 OK ( 21.28 sec) ch2o_t3.inp 0.182932E+00 OK ( 9.92 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-3 (38 of 261) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-3 (46 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 41.21 sec) ice.inp -46.31849039724641 OK ( 13.66 sec) ice2.inp -46.30633640910417 OK ( 37.42 sec) Ru_geo.inp -7.01246011344470 OK ( 24.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/xTB/regtest-5 (28 of 261) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-3 (47 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 9.46 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 8.66 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 11.37 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 8.56 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 13.61 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 12.29 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-2 (37 of 261) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-5 (48 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545766567E-01 OK ( 6.72 sec) H2O_stress_numdiag_mme.inp 7.69448736324E-02 OK ( 12.12 sec) H2_stress_num.inp -3.92969740031E+00 OK ( 19.66 sec) H2_stress_num_mme.inp -1.10026731261E+00 OK ( 11.97 sec) CH3_stress_an.inp 1.66383002235E+01 OK ( 18.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-stress (40 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx (49 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 12.71 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110332 OK ( 16.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-3 (47 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-2 (50 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379977 OK ( 1.42 sec) H2O-sl.inp -16.68704759379971 OK ( 2.12 sec) H2O-lsd-c.inp -16.68704759379977 OK ( 1.55 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 2.34 sec) H2O-lsd-c_ic.inp -16.68704759379977 OK ( 1.54 sec) H2O-lsd-sl_ic.inp -16.68704759379971 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-2 (50 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-7-1 (51 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159452419 OK ( 16.55 sec) H2O_grad_gpw.inp -16.990049467668683 OK ( 16.53 sec) H2_H2_no_freeHFX.inp -2.307711033963825 OK ( 8.03 sec) O2_dyn.inp -31.519148246527667 OK ( 10.24 sec) O2_dyn_mme.inp 0.50585576 OK ( 15.49 sec) CH_dyn_screen.inp -5.700371305107581 OK ( 12.51 sec) MOM_MP2_geoopt.inp -13.969021674879194 OK ( 13.90 sec) H2O_MD_mme.inp -17.056807611801215 OK ( 23.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-grad (34 of 261) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mom-2 (52 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153619 OK ( 1.70 sec) H2_H2O_ec.inp -18.464108628179218 OK ( 3.72 sec) H2_H2O_ecprim.inp -18.407102543305900 OK ( 2.69 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 11.05 sec) 2H2O_ecmao2.inp -34.502439003973905 OK ( 37.86 sec) H2O_ec.inp -17.262953794247267 OK ( 2.03 sec) HF_ec_dipole.inp -24.891706036834908 OK ( 6.40 sec) HF_ec_field.inp -24.890870603139039 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ec (43 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw (53 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kg H2_MD.inp -3.154884774037068 OK ( 13.98 sec) H2_MD-2.inp -3.154887401433081 OK ( 10.68 sec) H2_MD-3.inp -2.128219672544756 OK ( 6.53 sec) H2-libxc.inp -3.045353063882915 OK ( 0.72 sec) H2-libxc-ot.inp -3.045353063674081 OK ( 2.77 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.36 sec) geo-phase-1.inp -2.229629395826929 OK ( 16.94 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087444309 OK ( 0.85 sec) H2_KG-2.inp -3.226998424925373 OK ( 3.24 sec) H2_H2O-xcLC.inp -18.143825548681097 OK ( 1.37 sec) H2_H2O-xcLLP.inp -18.143534965542166 OK ( 1.53 sec) H2_H2O-xcPW86.inp -18.143043341041938 OK ( 1.38 sec) H2_H2O-xcPW91.inp -18.142668217740297 OK ( 1.42 sec) H2_H2O-xcT92.inp -18.143724635395209 OK ( 1.24 sec) H2_H2O_ks.inp -18.130229623675497 OK ( 3.88 sec) H2_H2O_lsks.inp -18.130225855669281 OK ( 2.93 sec) H2-none.inp -3.359680090216092 OK ( 1.95 sec) H2_H2O-vdW.inp -18.149003391709467 OK ( 1.54 sec) H2_H2O-lri.inp 0.00011458 OK ( 8.04 sec) H2_H2O-kglri.inp -18.315743028910308 OK ( 7.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kg (42 of 261) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rel (54 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375795 OK ( 11.26 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243643 OK ( 9.43 sec) RI_RPA_CH3.inp -7.415612316029155 OK ( 13.10 sec) RI_RPA_H2O_SYRK.inp -17.145691221375806 OK ( 10.81 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 4.05 sec) RI_RPA_H2O_minimax.inp -17.145691263471015 OK ( 11.20 sec) RI_RPA_H2O_PBE0.inp -17.122863632433326 OK ( 11.60 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055362 OK ( 14.68 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747338 OK ( 4.70 sec) RI_RPA_H2O_svd.inp -17.145632690184602 OK ( 11.07 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844691 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-rpa (41 of 261) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-qps (55 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385553244 OK ( 17.09 sec) H2O_H2_pbe_mp2.inp -18.317851247003539 OK ( 24.62 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814384 OK ( 8.84 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805929784 OK ( 65.13 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711897 OK ( 9.37 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558168 OK ( 9.66 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 18.89 sec) H2O_H2_pbe_grid.inp -18.324624975505543 OK ( 18.12 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387277 OK ( 8.18 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378194 OK ( 7.65 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.72 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765686 OK ( 28.94 sec) H2O_H2_pbe_FAB.inp -18.382658543410699 OK ( 24.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-embed (18 of 261) done in 253.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-1 (56 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154572 OK ( 10.34 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581146 OK ( 9.62 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868142 OK ( 12.46 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290688 OK ( 9.28 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959954 OK ( 11.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mom-2 (52 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-1 (57 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408373 OK ( 13.04 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 15.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-1 (56 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-3 (58 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861168 OK ( 2.63 sec) H2O-field-gopt-lsd.inp -16.84348812829876 OK ( 5.52 sec) H2O-field.inp -15.90320150373305 OK ( 0.69 sec) H2O-field-lsd.inp -15.92914916395205 OK ( 1.65 sec) HF-field.inp -24.70767796237134 OK ( 6.91 sec) HF-field-gopt.inp -24.70292863028864 OK ( 18.72 sec) HF-field-debug.inp - OK ( 33.11 sec) HF-dfilter-debug.inp - OK ( 14.95 sec) HF-dfield-gopt.inp -24.70417205608764 OK ( 12.20 sec) HF-dfield.inp -24.70404339826434 OK ( 6.64 sec) HF-dfield-debug.inp - OK ( 24.70 sec) HF-loc-field.inp -24.70412191165763 OK ( 6.89 sec) HF-loc-field-gopt.inp -24.72100063320876 OK ( 19.82 sec) HF-loc-field-debug.inp - OK ( 15.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-p-efield (39 of 261) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-slab (59 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328597 OK ( 1.97 sec) H2O_pao_exp.inp -17.202700832967732 OK ( 10.40 sec) H2O_pao_fock.inp -17.202700809208110 OK ( 20.72 sec) H2O_pao_rotinv.inp -17.202692125286575 OK ( 47.18 sec) H2O_pao_eq_prim.inp -17.202700829854223 OK ( 0.81 sec) H2O_pao_gth.inp -17.202684748187195 OK ( 19.96 sec) H2O_pao_exp_cluster.inp -17.202700830166606 OK ( 1.03 sec) H2O_pao_exp_cluster_sp.inp -17.202701914313749 OK ( 0.81 sec) H2O_pao_exp_sp.inp -17.202700340935575 OK ( 0.84 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 20.65 sec) H2O_pao_exp_hybrid.inp -17.202700830086556 OK ( 4.14 sec) H2O_pao_fock_hybrid.inp -17.202700806800980 OK ( 6.39 sec) H2O_pao_rotinv_hybrid.inp -17.202694072074472 OK ( 17.07 sec) H2O_pao_gth_hybrid.inp -17.202681595947013 OK ( 2.35 sec) H2O_ref2.inp -17.202822380855970 OK ( 1.73 sec) H2O_pao_rotinv_restart.inp -17.202811345582781 OK ( 1.67 sec) H2O_pao_check_grad.inp - OK ( 10.88 sec) H2O_pao_mixing.inp -17.204697953018211 OK ( 13.30 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-2 (36 of 261) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-pseudo (60 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812563987 OK ( 5.29 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855212 OK ( 6.06 sec) evGW_H2O_PBE.inp -17.052437673818837 OK ( 6.24 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859594692 OK ( 7.96 sec) evGW_OH_PBE.inp -16.414920515690156 OK ( 10.86 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185046173 OK ( 5.44 sec) G0W0_H2O_PBE_periodic.inp -17.144843116440676 OK ( 11.20 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.83 sec) evGW_OH_PBE_svd.inp -16.452864482263792 OK ( 9.37 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671209741 OK ( 5.03 sec) scGW0_H2O_PBE.inp -17.118441200805218 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw (53 of 261) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-scc (61 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.49 sec) hcn_ts_r.inp 0.0841824082 OK ( 4.59 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.33 sec) hcn_ts_fix_e.inp -0.0641023974 OK ( 8.99 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.15 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.95 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.40 sec) hcn_md.inp -16.50121471895402 OK ( 5.99 sec) hcn_meta_coord.inp -16.65113632013833 OK ( 6.61 sec) hcn_meta_chaincoord.inp -16.64019903493687 OK ( 6.68 sec) hcn_meta_chaincoord_kind.inp -16.64019903493687 OK ( 6.69 sec) H2O_meta_pop.inp -17.15519751104006 OK ( 6.98 sec) H2O_meta_langevin.inp -17.16840569659582 OK ( 8.15 sec) Au13ico_mtd.inp -433.32355790139434 OK ( 18.98 sec) Au12_rmsd_AB_mtd.inp -397.79481882170398 OK ( 13.75 sec) Au12_rmsd_A_mtd.inp -397.77606915973342 OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-3 (46 of 261) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-scc-2 (62 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-3 cc1.inp -45.38964266770481 OK ( 45.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-3 (58 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-debug (63 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.31 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.28 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.46 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-debug (63 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-3 (64 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rel h2o-1.inp -75.93975427734360 OK ( 5.11 sec) h2o-2.inp -75.93978939362667 OK ( 5.47 sec) h2o-3.inp -75.94409355439069 OK ( 18.22 sec) h2o-4.inp -75.95928403934695 OK ( 19.77 sec) h2o-5.inp -75.51398967169595 OK ( 19.70 sec) Hg_rel.inp -19596.66535587371254 OK ( 27.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rel (54 of 261) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot (65 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.59 sec) si8_broy_stm.inp -30.92831595126397 OK ( 5.69 sec) si8_broy_wc.inp 1902.3465378938 OK ( 3.98 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 4.04 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.70 sec) si8_broy_dav_t300.inp -30.97124289407505 OK ( 6.24 sec) si8_broy_dav_t300_r.inp -31.06536104796974 OK ( 9.99 sec) si8_broy_dav_t5000_r.inp -31.15851464136570 OK ( 6.59 sec) si8_broy_dav_t300_lsd.inp -30.97300207097183 OK ( 12.45 sec) si8_broy_std_md.inp -31.06548770703460 OK ( 15.45 sec) si8_broy_dav_md.inp -31.07283550686650 OK ( 14.86 sec) si8_broy_davsparse_md.inp -31.06607603273994 OK ( 14.36 sec) si8_broy_ch.inp -30.95911274385504 OK ( 12.39 sec) mao_1.inp -34.30168601758685 OK ( 10.65 sec) mao_2.inp -34.30168601758672 OK ( 10.08 sec) mao_3.inp -34.30168601758704 OK ( 10.67 sec) mao_4.inp -16.76483187199733 OK ( 11.00 sec) mao_5.inp -17.15424637321079 OK ( 2.85 sec) local_energy.inp -34.30165995965537 OK ( 4.26 sec) local_stress.inp -31.06560242697202 OK ( 18.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-8 (45 of 261) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-1 (66 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.34 sec) H2O-6.inp -17.14603641519600 OK ( 0.63 sec) H2-geo-1.inp -0.58531808518339 OK ( 1.12 sec) H2-geo-2.inp -1.12365243716355 OK ( 3.62 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.66 sec) H2-geo-4.inp -1.09108573600831 OK ( 7.74 sec) H2-geo-5.inp -1.15154865139481 OK ( 15.78 sec) Cu.inp -64.51883502594868 OK ( 1.46 sec) H2O-debug-1.inp -8.12084591824402 OK ( 3.06 sec) H2O-debug-2.inp -16.00183627257295 OK ( 1.43 sec) H2O-debug-3.inp -15.74262975093200 OK ( 0.85 sec) H2O-debug-4.inp -15.74262975093199 OK ( 0.93 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.70 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 14.03 sec) H2O-debug-7.inp -34.01122049555194 OK ( 11.38 sec) C2H4-meta.inp -14.34735860769570 OK ( 1.18 sec) test-pdb.inp -115.77996962551741 OK ( 3.46 sec) H2O+SC.inp - OK ( 2.18 sec) spin_restraint.inp -4.63868802466602 OK ( 2.97 sec) H2O-meta_g.inp -17.16168353866066 OK ( 4.83 sec) H2O-meta_hydro.inp -77.65379785769019 OK ( 5.58 sec) H2O-7.inp -17.14737299451030 OK ( 1.75 sec) H2O_wavelet_free.inp -16.59417144640767 OK ( 1.39 sec) H2O_wavelet_free2.inp -16.58217277110834 OK ( 1.28 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 1.16 sec) NO2-EFG-1.inp 0.2895206349758226E+00 OK ( 1.05 sec) H2O-8.inp -16.99998002341155 OK ( 1.06 sec) H2O-9.inp -17.16151288984373 OK ( 5.40 sec) H.inp -0.40345508311902 OK ( 1.28 sec) basis_none_1.inp -17.10569678759908 OK ( 13.49 sec) basis_none_2.inp -17.11076726695858 OK ( 10.08 sec) cell-1.inp -21.0495583581 OK ( 0.95 sec) cell-2.inp -21.0496558677 OK ( 0.71 sec) He3_multi_ddapc.inp -7.33496693768268 OK ( 1.53 sec) N.inp -9.66927782045864 OK ( 0.86 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.89 sec) h2o-otdiag.inp -17.09951347030624 OK ( 2.28 sec) h2o-diag.inp -16.10105776251674 OK ( 0.46 sec) h2o-diag-sub.inp -17.10796281427757 OK ( 0.84 sec) h2o-otdiag-lsd.inp -12.43939517338356 OK ( 2.62 sec) H2O-extpot.inp -17.140002715568929 OK ( 6.26 sec) H-extpot.inp 0.367583149161672 OK ( 2.99 sec) H2O-analytic_vee.inp -17.165089831920174 OK ( 8.62 sec) H2O-read_cube.inp -17.165069594404297 OK ( 3.36 sec) 2H2O_meta_welltemp.inp -34.16302155139726 OK ( 3.15 sec) ND3_meta_welltemp.inp -11.80921591725146 OK ( 1.58 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-4 (44 of 261) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-1 (67 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650710 OK ( 6.30 sec) si8_kerker.inp -31.15224294859111 OK ( 6.23 sec) si8_pulay.inp -31.16058546019663 OK ( 6.49 sec) si8_broy.inp -31.14863007620932 OK ( 5.78 sec) si8_pulay_md.inp -31.16148751713603 OK ( 23.89 sec) si8_pulay_skip.inp -31.16145405092682 OK ( 11.24 sec) si8_pulay_reduce.inp -31.16058546019672 OK ( 6.35 sec) si8_pulay_restore.inp -31.16058546019720 OK ( 6.45 sec) si8_pulay_inverse.inp -31.16058546019600 OK ( 6.06 sec) si8_pulay_inv_dbcsr.inp -31.16058546019486 OK ( 6.40 sec) si8_pulay_off.inp -33.01431207828089 OK ( 5.71 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986714 OK ( 6.24 sec) si8_pulay_mocubes.inp -31.16058546019693 OK ( 6.25 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 6.58 sec) si7c_kerker_test4_nopmix.inp -32.96309487122826 OK ( 6.31 sec) si7c_pulay_gapw.inp -32.83710556026511 OK ( 9.08 sec) si7c_broy_gapw.inp -32.76991775845806 OK ( 10.11 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208418 OK ( 12.61 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738998 OK ( 2.25 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873956 OK ( 12.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-5 (48 of 261) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-3 (68 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.19 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.22 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.25 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.36 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.35 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.46 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.40 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.42 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.43 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.51 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.88 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.23 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.96 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.92 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.79 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.21 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.25 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.39 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.38 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.70 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.41 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.45 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.16 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.04 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.17 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.14 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.09 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.23 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.37 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.30 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.23 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.31 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.58 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.35 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.78 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.63 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.72 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.46 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.90 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.26 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.71 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.55 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.55 sec) UO2-4x4x4-core-shell-debug.inp 0.000013741389 OK ( 2.64 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.35 sec) UO2-4x4x4-autofit.inp -948.240950200487532 OK ( 1.50 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.23 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.42 sec) UO2-2x2x2-coord-0.inp -77.461096471996441 OK ( 0.21 sec) UO2-2x2x2-coord-1.inp -77.461096471996470 OK ( 0.26 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.23 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-7-1 (51 of 261) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-3 (69 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089174 OK ( 2.68 sec) H2O-hfx-2.inp -75.88215405089177 OK ( 2.35 sec) H2O-hfx-3.inp -75.90339016479447 OK ( 2.49 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.56 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.07 sec) H2O_pw.inp -3.7204188635 OK ( 4.17 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.96 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.15 sec) 4H2O-disk.inp -301.75610704462258 OK ( 8.36 sec) 4H2O-mix-disk-ram.inp -301.75610704462247 OK ( 8.43 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462321 OK ( 20.58 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.50 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.60 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 12.39 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.30 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.30 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.40 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 5.95 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.66 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx (49 of 261) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-opt (70 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295861 OK ( 12.45 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158593 OK ( 35.37 sec) H2O-ADMMP-OPTX.inp -16.85527517093381 OK ( 3.05 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 4.29 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 31.19 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257176 OK ( 43.01 sec) O2-triplett-ADMMS.inp -31.21968910733966 OK ( 8.04 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-qps (55 of 261) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-block (71 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 49.53 sec) Ar_2.inp -1055.79170847235105 OK ( 3.81 sec) Ar_3.inp -1055.30526447111311 OK ( 3.50 sec) Al_1_4.inp -8.27931596571908 OK ( 34.46 sec) H_sym.inp - OK ( 1.69 sec) cc1.inp -45.64761389790370 OK ( 38.25 sec) cc2.inp -46.03625569798425 OK ( 40.22 sec) C_bs.inp -11.26359819446582 OK ( 3.91 sec) C_band1.inp -45.08915810850815 OK ( 14.01 sec) C_band2.inp -45.08915810850814 OK ( 13.96 sec) C_band3.inp -45.08903830921237 OK ( 19.27 sec) ccn1.inp 12.8455 OK ( 12.63 sec) ccn2.inp 12.8456 OK ( 17.87 sec) ccn3.inp 3.7586 OK ( 7.39 sec) ccn4.inp 3.7586 OK ( 10.42 sec) cc2_lri.inp -55.63725191377226 OK ( 23.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-2 (35 of 261) done in 305.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ls-rtp (72 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 51.86 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 48.40 sec) w512_pint_nose.inp 9.5780711530208897 OK ( 2.93 sec) w512_pint_gle.inp -3.5646497002022062 OK ( 3.56 sec) w512_pint_pile.inp 3.1079980573535502 OK ( 6.36 sec) w512_pint_piglet.inp 218.99114652708676 OK ( 41.11 sec) w512_pint_qtb_fp0.inp 3.1097152626525064 OK ( 7.38 sec) w512_pint_qtb_fp1.inp 3.1102704018036551 OK ( 7.00 sec) w512_pint_qtb_fp1-1.restart 3.1548759203861998 OK ( 7.12 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.56 sec) he32_density.inp -2.1415575929544185E-005 OK ( 7.24 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 28.84 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.73 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 29.55 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 31.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Pimd/regtest-2 (33 of 261) done in 314.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest-force-mixing (73 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.79 sec) base2.inp -4.08611630192434 OK ( 3.89 sec) base3.inp -4.08519715577319 OK ( 8.84 sec) str1.inp -4.08612900850098 OK ( 7.25 sec) str2.inp -32.67544573650540 OK ( 44.94 sec) str3.inp -4.08521550626912 OK ( 41.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-scc-2 (62 of 261) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-xc (74 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672483 OK ( 29.94 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 20.37 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 11.20 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 13.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-1 (67 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-wfn-fitting (75 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.17 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.37 sec) h2o_pint_qs_nve.inp -17.137404051037031 OK ( 12.41 sec) h2o_pint_qs_nose.inp -17.129537082566589 OK ( 12.32 sec) h2o_pint_qs_nose_restart.inp -17.129536882619878 OK ( 11.96 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.24 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.19 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.20 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.26 sec) he32_only.inp -2.1415575929544185E-005 OK ( 61.50 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 55.57 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 53.81 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 52.65 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Pimd/regtest-1 (32 of 261) done in 361.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt (76 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 29.39 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 29.73 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 29.16 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 32.03 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 27.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-slab (59 of 261) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-stda (77 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.84 sec) H+.TI.inp 0.01842623370778 OK ( 0.72 sec) He2H-.inp -0.64219584509867 OK ( 0.44 sec) H+-bloechl.inp 0.01842328533413 OK ( 0.41 sec) He2H-bloechl-md.inp -0.53855807719357 OK ( 0.82 sec) He2H-bloechl.inp -0.33998448719735 OK ( 0.39 sec) H2O-bloechl.inp -17.15579833529084 OK ( 2.60 sec) H2O-bloechl-Spl.inp -17.15578542650829 OK ( 2.82 sec) H2O-bloechl-restraint.inp -17.14839328267385 OK ( 3.17 sec) CN.inp 0.751382 OK ( 0.59 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.04 sec) 2H2O_bsse.inp -0.000221 OK ( 1.50 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.05 sec) 3H2O_bsse.inp -1.271011 OK ( 2.82 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.88 sec) OH-H2O-bsse.inp -0.112213 OK ( 7.01 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 1.07 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.68 sec) H2O-ref-1.inp -17.14023455320292 OK ( 1.70 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.89 sec) H2O-ata.inp -17.14619644944919 OK ( 0.93 sec) CN-lowdin.inp 1.000000 OK ( 0.62 sec) H-ROKS.inp -0.47437344093798 OK ( 0.73 sec) N-ROKS.inp -9.72861898224379 OK ( 0.97 sec) O2-ROKS.inp -31.86289250218327 OK ( 3.24 sec) H+solv1.inp -0.10460403923654 OK ( 1.95 sec) H2O-solv.inp -14.76967241543179 OK ( 2.71 sec) H2O-solv2.inp -14.76967241543178 OK ( 2.51 sec) H2O-xc_none.inp -13.34544293762796 OK ( 1.51 sec) dynamics.inp -15.53408184299671 OK ( 0.43 sec) CH3OH.inp - OK ( 0.65 sec) rsgrid-dist-2.inp -17.15330028606837 OK ( 2.49 sec) rsgrid-dist-3.inp -16.47649111001147 OK ( 2.45 sec) dynamics-2.inp -17.19699427513597 OK ( 2.29 sec) ghost_overlap.inp -17.10554013359483 OK ( 1.73 sec) ghost_overlap_vdw.inp -17.10561530430215 OK ( 1.83 sec) NO2-mulliken.inp 1.000000 OK ( 3.16 sec) NO2-lowdin.inp 1.000000 OK ( 3.21 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.97 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242790 OK ( 6.19 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577837 OK ( 14.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-3 (64 of 261) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-libxc (78 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.73 sec) NO2_lsd.inp -41.80953286582680 OK ( 2.47 sec) Ar-2.inp -21.04944231395037 OK ( 0.72 sec) Ar-3.inp -21.04610871679217 OK ( 0.54 sec) H2O_tddfpt.inp - OK ( 3.59 sec) H2O-tddfpt-saop.inp -17.25120086999108 OK ( 8.03 sec) Ar-4.inp -21.02354170107169 OK ( 1.36 sec) Ar-5.inp -20.99356122927982 OK ( 0.65 sec) pyridine.inp -57.88808976772958 OK ( 1.64 sec) Ar-12.inp -20.98454527375589 OK ( 0.22 sec) Ar-6.inp -63.10192148105104 OK ( 0.47 sec) Ar-7.inp -63.10192148105123 OK ( 0.47 sec) Ar-8.inp -63.10192148105123 OK ( 0.49 sec) Ar-9.inp -63.29915444324045 OK ( 0.83 sec) Ar-10.inp -63.29916456439260 OK ( 0.67 sec) Ar-11.inp -63.29916456439260 OK ( 0.77 sec) Ar-13.inp -21.19887770475323 OK ( 1.73 sec) K2.inp -0.37652979317666 OK ( 1.56 sec) H2.inp -1.06345574964566 OK ( 0.33 sec) H2O-geoopt.inp -17.15265559026895 OK ( 2.04 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.72 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.51 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.48 sec) H2-inpp.inp - OK ( 0.40 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.54 sec) core_pp_1.inp -17.06757316686468 OK ( 0.29 sec) core_pp_2.inp -16.52445511182568 OK ( 0.41 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.66 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.42 sec) H2O-none.inp -17.64549062000247 OK ( 0.26 sec) H2O-noheader.inp -17.64549062000247 OK ( 0.23 sec) h4.t1.inp -2.09271001057910 OK ( 0.45 sec) h4.t2.inp -1.16908577343932 OK ( 0.56 sec) h4.t3.inp -2.02728809228925 OK ( 0.62 sec) h4.t4.inp 2.20545334174376 OK ( 0.61 sec) h4.t5.inp -2.09271001057910 OK ( 0.48 sec) h2.t1.inp -1.13667556232085 OK ( 5.17 sec) h2.t2.inp -1.13667556232085 OK ( 5.09 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 22.77 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.83 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.86 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.99 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.90 sec) Ne_debug.inp -34.33457110264363 OK ( 3.09 sec) ghost_md.inp 0.00000000000000 OK ( 2.13 sec) hf.inp -19.51410572399379 OK ( 0.29 sec) He_PBE.inp -1.14398524502662 OK ( 1.11 sec) h2q.inp -0.76162210587786 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-1 (66 of 261) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-2 (79 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.56 sec) C2H4.inp -13.40449179131767 OK ( 2.50 sec) He2_ddapc_constraint.inp -5.12409717641026 OK ( 2.89 sec) He2_ddapc_constraint-2.inp -45.93924808228188 OK ( 2.77 sec) He2_ddapc_constraint-3.inp -6.83736408148668 OK ( 3.75 sec) He2_none.inp -5.14307655580264 OK ( 1.40 sec) He2_none_full_all.inp -5.14633419448996 OK ( 3.42 sec) He2_none_full_single.inp -5.14635296460515 OK ( 2.76 sec) He2_none_full_inverse.inp -5.14635321505011 OK ( 3.44 sec) He2_lumos.inp - OK ( 7.13 sec) H2O-geo-ot-evals.inp -16.79779859561359 OK ( 1.16 sec) H2O-geo-ot-mols.inp -33.56384349082477 OK ( 2.10 sec) H2O-geo-ot-pdos.inp -17.11010057083343 OK ( 4.18 sec) H2O-geo-pdos.inp -17.11090886162129 OK ( 3.41 sec) H2O-geo-pdos_comp.inp -17.11090886166306 OK ( 5.46 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083340 OK ( 6.38 sec) H2O-geo-pdos_comp_list.inp -17.11090886166314 OK ( 5.50 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 3.87 sec) sic_ddapc_rt.inp -13.49756236390038 OK ( 1.56 sec) He2_ddapc_constraint-4.inp -5.11306984458408 OK ( 3.16 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 15.81 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115973 OK ( 8.94 sec) sic_energy.inp -16.68885651353140 OK ( 0.65 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.83 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.23 sec) He_a_xz.inp -2.79892418663801 OK ( 0.24 sec) He_a_yz.inp -2.79892418663801 OK ( 0.24 sec) He_a_xy.inp -2.79892418663802 OK ( 0.31 sec) He_a_x.inp -2.79892988624923 OK ( 0.34 sec) He_a_y.inp -2.79892988624923 OK ( 0.29 sec) He_a_z.inp -2.79892988624923 OK ( 0.31 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 3.56 sec) H2O-geo-dos-2.inp -17.11090886164502 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot (65 of 261) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-1 (80 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.52 sec) wfn_mix_1.inp -16.04727317021490 OK ( 2.12 sec) wfn_mix_2.inp -17.19408422718476 OK ( 8.84 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 6.71 sec) wfn_mix_loc-1.inp -16.86459883778822 OK ( 3.87 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.33 sec) wfn_mix_loc_mark-1.inp -16.75084004876591 OK ( 2.59 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 7.00 sec) H2O-delta-01.inp -16.81088193411482 OK ( 17.14 sec) H2O-delta-02.inp -17.17819891050897 OK ( 7.76 sec) H2O-delta-03.inp -16.81088185881683 OK ( 16.32 sec) H2O-delta-04.inp -17.17819854564583 OK ( 8.03 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.57 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-3 (68 of 261) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-2 (81 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 20.32 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 17.49 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 20.06 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 5.11 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 4.14 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 19.15 sec) O-B97-q6.inp 30.4819187968 OK ( 17.99 sec) O-PBE0-q6.inp 2038.8602485433 OK ( 13.75 sec) O_KG.inp 0.9385716530E-01 OK ( 0.05 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.42 sec) C_nlcc_3.inp 21.5232942740 OK ( 7.96 sec) C_nlcc_4.inp 1463.2540437394 OK ( 26.17 sec) upf1.inp -5.352864657647 OK ( 0.96 sec) upf2.inp -5.363886120382 OK ( 0.74 sec) ecp1.inp -5.362932801635 OK ( 0.17 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.33 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.38 sec) C_grb.inp -5.360945665362 OK ( 0.74 sec) C_grb2.inp -5.360945665362 OK ( 0.73 sec) Li_NLCC.inp 0.5527955347 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-pseudo (60 of 261) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-12 (82 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.27 sec) ch2o-2.inp -5.75087368892706 OK ( 0.16 sec) ch2o-3.inp -5.75463060809440 OK ( 0.39 sec) H+.inp 0.23499952945092 OK ( 0.71 sec) ch2o-4.inp -5.75087369849492 OK ( 0.36 sec) ch2o-5.inp -5.75463063389098 OK ( 0.94 sec) ch2o.inp -5.75087391751536 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754636 OK ( 0.10 sec) co.inp -5.04980895105759 OK ( 0.05 sec) h2o-1.inp -130.55701160134765 OK ( 3.50 sec) h2o-2.inp -130.54671457542989 OK ( 2.38 sec) h2o-3.inp -130.53135445145841 OK ( 3.03 sec) h2o-4.inp -130.55701202522678 OK ( 3.46 sec) h2o.inp -130.41378131485675 OK ( 1.55 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.92 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.24 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.16 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.29 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.14 sec) h2o-5.inp -130.55701160134765 OK ( 4.04 sec) test-lsd.inp -5.75878702495213 OK ( 0.78 sec) fa_atprop.inp -5.75463073188988 OK ( 0.35 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129305 OK ( 10.29 sec) h2o_md.inp -130.43511524968491 OK ( 6.90 sec) h2o_emd.inp -4.06522754234820 OK ( 2.36 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.95 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.46 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.98 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.83 sec) h2o_disp1.inp -130.41378131485675 OK ( 2.01 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.06 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.68 sec) h2o-6.inp -131.25337252595827 OK ( 9.83 sec) h2o-7.inp -131.26536755467666 OK ( 10.99 sec) h2o-atprop1.inp -130.77763634728404 OK ( 13.01 sec) h2o-atprop2.inp -131.68099550861831 OK ( 12.89 sec) h2o-atprop3.inp -131.33465894123006 OK ( 7.41 sec) c_kp1.inp -13.76936383448729 OK ( 12.32 sec) c_kp2.inp -13.76786043591554 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-scc (61 of 261) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lvlshift (83 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903389 OK ( 7.72 sec) argon06.inp -85.18920856558516 OK ( 4.01 sec) argon07.inp -85.02497817793950 OK ( 10.98 sec) argon08.inp -85.02306261372570 OK ( 10.30 sec) argon09.inp -85.02787775598837 OK ( 5.25 sec) argon10.inp -85.02786470427139 OK ( 5.44 sec) argon11.inp -84.67837136855130 OK ( 10.56 sec) argon12.inp -84.67843111945447 OK ( 13.51 sec) argon13.inp -84.81673425600543 OK ( 6.71 sec) argon14.inp -84.69943317947232 OK ( 3.42 sec) argon-beef.inp -42.46387625350556 OK ( 14.39 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.43 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.40 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.40 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-3 (69 of 261) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-plus_u (84 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.15 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.12 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.94 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.63 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.54 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.65 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 6.33 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.64 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.60 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.55 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 6.88 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt (76 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-3 (85 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.55 sec) geo_opt_cg_2pnt.inp -35.282422123859689 OK ( 0.48 sec) geo_opt_cg_fit.inp -35.282422125840029 OK ( 1.07 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 1.04 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.34 sec) cell_opt_direct_bfgs.inp -35.644084205321576 OK ( 0.91 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340626 OK ( 1.04 sec) cell_opt_direct_cg_gold.inp -35.644084195146803 OK ( 2.79 sec) cell_opt_direct_lbfgs.inp -35.644084204264118 OK ( 0.63 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653798 OK ( 3.49 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084150840122 OK ( 2.19 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938753 OK ( 4.76 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205019304 OK ( 3.67 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197176525 OK ( 1.53 sec) cs_geo_opt_bfgs.inp -34.165775691655035 OK ( 0.60 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242142 OK ( 0.59 sec) cs_geo_opt_cg_fit.inp -34.165775838192317 OK ( 1.60 sec) cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 1.75 sec) cs_geo_opt_lbfgs.inp -34.165775670048376 OK ( 0.29 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.89 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049048 OK ( 0.69 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578811 OK ( 2.52 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212142 OK ( 0.43 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.74 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395712001738 OK ( 1.30 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859431021 OK ( 2.60 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395867999605 OK ( 1.97 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395829471690 OK ( 1.58 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266412 OK ( 0.60 sec) cell_sym_cubic.inp -129.122479142910123 OK ( 3.13 sec) cell_sym_hexagonal.inp -129.052065322049089 OK ( 3.45 sec) cell_sym_monoclinic.inp -129.286370285786404 OK ( 3.85 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702806500 OK ( 3.31 sec) cell_sym_none.inp -129.286370347184942 OK ( 3.69 sec) cell_sym_orthorhombic.inp -129.286369452699830 OK ( 3.25 sec) cell_sym_rhombohedral.inp -129.034371050821477 OK ( 2.61 sec) cell_sym_tetragonal_ab.inp -129.236924500191293 OK ( 2.85 sec) cell_sym_tetragonal_ac.inp -129.221951278771058 OK ( 3.01 sec) cell_sym_tetragonal_bc.inp -129.123186086826109 OK ( 2.81 sec) cell_sym_tetragonal.inp -129.236924498211351 OK ( 2.86 sec) cell_sym_triclinic.inp -129.286370306263450 OK ( 4.18 sec) cell_opt_constraint_none.inp -1210.562919203007823 OK ( 1.90 sec) cell_opt_constraint_xy.inp -1210.460826328802568 OK ( 2.31 sec) cell_opt_constraint_z.inp -1210.524637046955604 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-opt (70 of 261) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-4 (86 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-1 c_1.inp -45.10384660417695 OK ( 13.49 sec) c_2.inp -45.68042106170499 OK ( 25.35 sec) c_3.inp -45.66762356227652 OK ( 16.44 sec) c_4.inp -45.66762356227654 OK ( 17.29 sec) c_5.inp -46.02680478899987 OK ( 9.05 sec) c_6.inp -45.65758013574229 OK ( 8.79 sec) c_gapw.inp -302.06260708591520 OK ( 18.88 sec) c_gapwxc.inp -45.66746891470734 OK ( 18.06 sec) cn_1.inp -49.27303752713146 OK ( 20.73 sec) c_dos.inp -45.65699752126601 OK ( 70.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kp-1 (57 of 261) done in 226.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-1 (87 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418979 OK ( 16.67 sec) H2-block-02.inp -5.92585104418979 OK ( 16.94 sec) H2-block-03.inp -5.92585104418979 OK ( 16.22 sec) H2-block-04.inp -5.92585104418979 OK ( 17.57 sec) H2-block-05.inp -6.05772455352326 OK ( 4.20 sec) H2-block-06.inp -5.79943194410651 OK ( 36.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-block (71 of 261) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw-ic-model (88 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055954 OK ( 4.27 sec) H2O-ls-emd-ewindow.inp 0.05293807927566 OK ( 3.16 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.63 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.99 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.68 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.69 sec) H2O-ls-emd-scf-restart.inp -17.08906866055953 OK ( 1.07 sec) H2O-ls-emd-mcweeny.inp -17.08906866055959 OK ( 3.41 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336589 OK ( 1.23 sec) emd-KG.inp -18.11820168769541 OK ( 2.42 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 2.32 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.96 sec) H2O-ls-emd-mixing.inp -17.08894042536897 OK ( 6.62 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 58.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ls-rtp (72 of 261) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-md (89 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 14.00 sec) 3H2_PBE.inp -0.79527067237614 OK ( 23.26 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 15.36 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 24.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-xc (74 of 261) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-1 (90 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw-ic-model (88 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-mp2 (91 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.98 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 15.38 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.45 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.24 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.33 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.28 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.22 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.81 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.61 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.60 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.94 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.87 sec) water_xTB.inp 0.185374E+00 OK ( 9.76 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-tddfpt-stda (77 of 261) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-2 (92 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887046 OK ( 24.78 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 27.64 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 15.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-2 (79 of 261) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nonortho (93 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 106.74 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest-force-mixing (73 of 261) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-4 (94 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314663 OK ( 0.33 sec) H2O-qmmm-gauss-1.inp -16.70851092184273 OK ( 5.84 sec) H2O-qmmm-gauss-2.inp -16.86188849952106 OK ( 0.86 sec) H2O-qmmm-gauss-3.inp -16.83342020737270 OK ( 1.06 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.85 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 0.82 sec) H2O-qmmm-gauss-6.inp -16.78375982393608 OK ( 0.78 sec) H2O-qmmm-gauss-7.inp -16.89896479548617 OK ( 0.80 sec) H2O-qmmm-gauss-8.inp -16.87501328403015 OK ( 0.75 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.63 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 0.56 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.24 sec) H2O-qmmm-gauss-12.inp -16.85836829399485 OK ( 0.93 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 1.57 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.42 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.25 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.96 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.77 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.77 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.87 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.71 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136428 OK ( 16.98 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357933 OK ( 25.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-1 (80 of 261) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest (95 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581151 OK ( 5.24 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470410 OK ( 4.01 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 3.66 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 7.92 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581152 OK ( 4.61 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074740 OK ( 11.54 sec) H2O-hybrid-cam-lda0.inp -76.47215215214950 OK ( 3.76 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 7.36 sec) H2O-tpssx_libxc.inp -33.88300963208438 OK ( 3.64 sec) diamond_br89_libxc_uks.inp -11.06630465114330 OK ( 27.83 sec) diamond_br89_libxc.inp -11.06581270880636 OK ( 19.23 sec) H2O-tpss_lsd.inp -34.34060245665838 OK ( 10.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-libxc (78 of 261) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-7-2 (96 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 10.37 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.24 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 11.02 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.07 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 10.13 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.80 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 10.81 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lvlshift (83 of 261) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-uks-1 (97 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.32 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.30 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 1.12 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.20 sec) acn-3.inp - OK ( 1.13 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.87 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.40 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.72 sec) test_pair.inp -0.138093943980071 OK ( 0.08 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 1.07 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.14 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.52 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.32 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.23 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.21 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.51 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.47 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.14 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.14 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.76 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.76 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.98 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.86 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.82 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.30 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.69 sec) mfi_geo2.inp 0.0119785072 OK ( 1.20 sec) mfi_geo3.inp 0.0000039863 OK ( 1.71 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.86 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.93 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.88 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.68 sec) argon_opt_cell.inp -0.1961398366 OK ( 9.22 sec) argon_opt_cell_ks.inp -0.1951728469 OK ( 6.37 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.32 sec) Si_tersoff.inp -4.9278652447 OK ( 2.23 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.61 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.58 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-12 (82 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-periodic (98 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 17.61 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 15.36 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739780 OK ( 2.47 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 10.22 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 34.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-3 (85 of 261) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-4 (99 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071331 OK ( 15.21 sec) CH3-PBE0.inp -7.36936246287979 OK ( 9.32 sec) CH3-PBE0_TC.inp -7.35880126707155 OK ( 30.27 sec) CH4-HSE06.inp -8.07752172778795 OK ( 10.29 sec) CH4-HSE06_2.inp -8.07752172778796 OK ( 11.13 sec) CH4-HSE06_TC_2.inp -8.07752172778795 OK ( 18.68 sec) CH4-rsLDA.inp -8.07876568953505 OK ( 12.58 sec) CH4-PBE0.inp -8.07859057522764 OK ( 7.66 sec) CH4-PBE0_TC.inp -8.06493647354312 OK ( 18.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-wfn-fitting (75 of 261) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw (100 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 5.53 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 4.89 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542257 OK ( 5.43 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826013 OK ( 4.73 sec) MD-1.inp -8.09070010111086 OK ( 20.19 sec) MD-2_OT.inp -8.08815690728748 OK ( 19.93 sec) MD-2_no_OT.inp -8.08817594713597 OK ( 19.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-4 (86 of 261) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-6 (101 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.41 sec) H2O-rks-otcg.inp 0.00810424620049 OK ( 2.92 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.78 sec) H2O-uks-otcg.inp 0.00708256745232 OK ( 4.72 sec) H2O-rks-diag-mulliken.inp 0.04016461164774 OK ( 3.09 sec) H2O-rks-otcg-mulliken.inp 0.04016161483944 OK ( 3.81 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 3.11 sec) H2O-uks-otcg-mulliken.inp 0.04340807276789 OK ( 4.05 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.32 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.48 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.89 sec) H2O-uks-otcg-lowdin.inp 0.03279099851182 OK ( 1.99 sec) H2O-rks-u_ramping.inp 0.04016157906409 OK ( 7.35 sec) H2O-uks-u_ramping.inp 0.04016672561638 OK ( 12.24 sec) H2O-rks-u_ramping_reset.inp 0.04016030366731 OK ( 10.57 sec) H2O-uks-u_ramping_reset.inp 0.04016518517278 OK ( 16.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-plus_u (84 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-1 (102 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916494 OK ( 1.29 sec) H2_pao_exp.inp -1.160920889695268 OK ( 12.32 sec) H2_pao_fock.inp -1.160920879091978 OK ( 11.05 sec) H2_pao_rotinv.inp -1.160920882475760 OK ( 3.65 sec) H2_pao_gth.inp -1.160920853935573 OK ( 7.67 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.79 sec) H2_pao_exp_checkgrad.inp - OK ( 1.85 sec) H2_pao_fock_checkgrad.inp - OK ( 3.39 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.03 sec) H2_pao_gth_checkgrad.inp - OK ( 6.26 sec) H2_pao_fock_checkforces.inp - OK ( 3.94 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.98 sec) H2O_hybrid_ML.inp -17.187378917471634 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-1 (90 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-2-2 (103 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361449 OK ( 15.53 sec) almo-md-full-x-then-scf.inp -136.986095054991296 OK ( 23.59 sec) almo-md-no-aspc.inp -136.473484272127621 OK ( 8.59 sec) xalmo-scf-md.inp -136.705599283542313 OK ( 15.44 sec) almo-md.inp -136.622582484208692 OK ( 9.07 sec) almo-md-wannier.inp -136.473478973446106 OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-md (89 of 261) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-1 (104 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.15 sec) Ag.inp -5315.691187428845 OK ( 0.58 sec) Al.inp -242.815232497779 OK ( 0.33 sec) Am.inp -30427.792798441707 OK ( 0.74 sec) Ar.inp -526.694446799817 OK ( 0.28 sec) As.inp -2260.822276847645 OK ( 0.47 sec) At.inp -21838.167125322645 OK ( 0.10 sec) Au.inp -19017.203789898136 OK ( 0.19 sec) Ba.inp -8135.267022793002 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252424 OK ( 0.76 sec) B.inp -24.642996122822 OK ( 0.36 sec) Bk.inp -29092.102935137122 OK ( 0.27 sec) Br.inp -2573.230344502088 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522530 OK ( 0.04 sec) Ce.inp -7580.953295739570 OK ( 0.24 sec) Cf.inp -32945.088998310312 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.47 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504854866 OK ( 0.12 sec) Co.inp -1380.064008932948 OK ( 0.26 sec) Cr.inp -1048.280115347584 OK ( 0.39 sec) Cs.inp -7783.852858866935 OK ( 0.54 sec) Cu.inp -1660.947580362261 OK ( 0.47 sec) Dy.inp -12424.359254432262 OK ( 0.29 sec) Er.inp -13365.376348109570 OK ( 0.24 sec) Es.inp -28975.418149043075 OK ( 0.02 sec) Eu.inp -11038.900942216127 OK ( 0.38 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344765 OK ( 0.37 sec) Fr.inp -24256.533496930158 OK ( 0.29 sec) Ga.inp -141.305136524844 OK ( 0.10 sec) Gd.inp -10382.687670791558 OK ( 0.19 sec) Ge.inp -2076.605271023548 OK ( 0.57 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.27 sec) Hg.inp -18489.969415112202 OK ( 0.68 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656390 OK ( 0.38 sec) I.inp -6277.337937891362 OK ( 0.04 sec) In.inp -5742.002592064528 OK ( 0.41 sec) Ir.inp -16809.392853649304 OK ( 0.51 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.12 sec) La.inp -8907.178393447795 OK ( 0.12 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558739 OK ( 0.34 sec) Lu.inp -13847.754838320021 OK ( 0.30 sec) Md.inp -32034.920390459196 OK ( 0.19 sec) Mg.inp -199.838235999807 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.26 sec) Mo.inp -7.280764062212 OK ( 0.10 sec) Na.inp -162.164361900050 OK ( 0.75 sec) Nb.inp -3788.706944734588 OK ( 0.27 sec) Nd.inp -9285.360557295477 OK ( 0.64 sec) Ne.inp -128.741292431383 OK ( 0.53 sec) Ni.inp -1507.584369129008 OK ( 0.50 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846955 OK ( 0.13 sec) Np.inp -26324.227023421867 OK ( 0.22 sec) O.inp -74.916452218172 OK ( 0.11 sec) Os.inp -16293.593739778878 OK ( 0.23 sec) Pa.inp -25009.637645804305 OK ( 0.25 sec) Pb.inp -19523.620036653592 OK ( 0.48 sec) Pd.inp -4937.941493761919 OK ( 0.52 sec) P.inp -341.025422074614 OK ( 0.81 sec) Pm.inp -9651.249736044896 OK ( 0.36 sec) Po.inp -20670.502303047491 OK ( 0.26 sec) Pr.inp -8895.969300207922 OK ( 0.29 sec) Pt.inp -16995.855824396462 OK ( 0.22 sec) Pu.inp -27028.459891878814 OK ( 0.50 sec) Ra.inp -14723.104398983776 OK ( 0.15 sec) Rb.inp -2936.319637163679 OK ( 0.56 sec) Re.inp -15779.783125021433 OK ( 0.15 sec) Rh.inp -4682.991529519683 OK ( 0.07 sec) Rn.inp -21819.776384259421 OK ( 0.61 sec) Ru.inp -4438.882360361489 OK ( 0.20 sec) Sb.inp -6310.230407621437 OK ( 0.18 sec) Sc.inp -758.665287388327 OK ( 0.19 sec) Se.inp -2401.120959563851 OK ( 0.36 sec) Si.inp -289.360567005379 OK ( 0.27 sec) S.inp -398.093297681921 OK ( 0.28 sec) Sm.inp -10038.122558654821 OK ( 0.52 sec) Sn.inp -6019.814831869659 OK ( 0.26 sec) Sr.inp -3129.388218546495 OK ( 0.21 sec) Ta.inp -14795.474901677391 OK ( 0.33 sec) Tb.inp -11229.649115708391 OK ( 0.19 sec) Tc.inp -4206.714144398890 OK ( 0.12 sec) Te.inp -6614.277191170439 OK ( 0.43 sec) Th.inp -24362.665311389970 OK ( 0.47 sec) Ti.inp -849.069869775766 OK ( 0.37 sec) Tl.inp -18964.980392422673 OK ( 0.13 sec) Tm.inp -12943.673231341267 OK ( 0.53 sec) U.inp -25598.130377186102 OK ( 0.85 sec) V.inp -941.660675122610 OK ( 0.10 sec) W.inp -15283.018032218402 OK ( 0.32 sec) Xe.inp -5307.534782330841 OK ( 0.18 sec) Yb.inp -13395.794054369193 OK ( 0.19 sec) Y.inp -3333.557345854182 OK ( 0.13 sec) Zn.inp -1699.535304184783 OK ( 0.08 sec) Zr.inp -3536.662607697581 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-1 (87 of 261) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-1 (105 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877219 OK ( 14.75 sec) RI_MP2_H2O_MME.inp -17.054236987687048 OK ( 4.02 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839598 OK ( 9.88 sec) RI_MP2_CH3.inp -7.284101370683203 OK ( 7.66 sec) opt_basis_O_ext_init.inp -0.09704622656237 OK ( 9.81 sec) opt_basis_O_auto_gen.inp -0.09700205371087 OK ( 10.70 sec) opt_basis_O_num_func.inp -0.09706602220807 OK ( 8.94 sec) RI_MP2_CH3_auto.inp -7.283986189880470 OK ( 6.94 sec) RI_MP2_H2O_svd.inp -17.049450979836429 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-mp2 (91 of 261) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-4 (106 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 25.04 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 24.32 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272432 OK ( 24.52 sec) si8_noort_broy_wc_direct_ene.inp 555.1771784587 OK ( 24.91 sec) si8_lsd_broy_stm.inp -30.92831595126395 OK ( 8.33 sec) si8_lsd_broy_wc_ene.inp 1440.4655685260 OK ( 6.72 sec) si8_lsd_broy_wc.inp 2032.3788473547 OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-2 (81 of 261) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kind (107 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nonortho graphite.inp -0.195249325149E+02 OK ( 1.60 sec) graphite2.inp -0.197272966934E+02 OK ( 2.09 sec) graphite3.inp -0.195249325149E+02 OK ( 1.71 sec) graphite-stm.inp - OK ( 16.50 sec) graphite-lumo.inp -15.517030 OK ( 4.05 sec) graph_b111.inp 2.15956187930E+01 OK ( 26.02 sec) graph_b111_gapw.inp 1.70660769657E+01 OK ( 33.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nonortho (93 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-polar (108 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-4 CO.inp -111.98853660284668 OK ( 0.81 sec) CO_xastpxfh.inp -92.34078808086059 OK ( 2.32 sec) CO_xastpxfh_locall.inp -92.76703520816100 OK ( 3.60 sec) CO_xastpxfh_150Ry.inp -92.84739365620267 OK ( 4.20 sec) CO_xastpxfh_pdos.inp -92.34078808086110 OK ( 3.23 sec) H2O_gpw.inp -17.10774257570869 OK ( 3.64 sec) Ne-BP.inp -128.04346037104068 OK ( 1.76 sec) H2O_gpw_full_gapw.inp -17.10774257570887 OK ( 3.51 sec) H2O_Onopaw.inp -17.10774257570875 OK ( 3.32 sec) H2O_allnopaw.inp -16.14000416634308 OK ( 26.59 sec) H2O_Hnopaw_pp.inp -14.67461500143254 OK ( 0.55 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.52 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.50 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.62 sec) H2O_Onopaw_gop.inp -17.10699808931168 OK ( 2.75 sec) Fe.inp -1169.32261586005893 OK ( 0.73 sec) H2O_constant_extpot_GAPW.inp -17.15693243216135 OK ( 4.80 sec) H2O_uniform_efield_GAPW.inp -17.15696477358689 OK ( 7.70 sec) O2_xas_beta_spin.inp -20.79715367779682 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-4 (94 of 261) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-5 (109 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.22 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.22 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.42 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.47 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.48 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934692 OK ( 0.75 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535907 OK ( 0.38 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.51 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735282 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.63 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.62 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.50 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 1.05 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 0.99 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.37 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309727 OK ( 0.65 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722330 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.83 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.37 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.70 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.51 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 1.02 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 3.68 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089738 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266563 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972980 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232610 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499260 OK ( 0.34 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070708 OK ( 0.40 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068264 OK ( 0.27 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845042 OK ( 0.72 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853057 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855331 OK ( 0.32 sec) UO2-4x4x4-fixd.inp -619.588154772233452 OK ( 1.00 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.64 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.50 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.33 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-7-2 (96 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-1 (110 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501118 OK ( 3.28 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.42 sec) H2O-coul-0.inp -76.02314790926967 OK ( 2.15 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 5.16 sec) CH3-trunc-auto.inp -39.13005531260319 OK ( 3.44 sec) CH3-trunc-1.inp -39.36116309710872 OK ( 5.00 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 8.32 sec) CH3-coul-0.inp -39.39910229689137 OK ( 4.11 sec) h2o-respa.inp -76.02310918722955 OK ( 19.61 sec) h2o-respa_restart.inp -76.02267217094408 OK ( 12.86 sec) H2O-id-auto.inp -88.00800458675087 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-periodic (98 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-2 (111 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 3.01 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.84 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.84 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.89 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.08 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.76 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.93 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.74 sec) no-gapw-4.inp 0.380134E+03 OK ( 4.59 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.71 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 3.01 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.96 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.62 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 5.13 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.24 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.14 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.59 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.40 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.58 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.67 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.42 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-6 (101 of 261) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-1 (112 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.98 sec) CH4-PBE0_TC.inp -7.94392207395020 OK ( 6.75 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 7.46 sec) CH3-PBE0_TC_LRC.inp -7.35848767039030 OK ( 13.72 sec) CH4-PBE0_TC_LRC.inp -7.96099821193469 OK ( 9.80 sec) farming-1.inp - OK ( 14.31 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853699 OK ( 1.81 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 12.16 sec) wB97X-V.inp -1.11098988553848 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-4 (99 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-4 (113 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.66 sec) ZrF2-PM6.inp -986.05934590947732 OK ( 0.66 sec) Hg_cat.inp -17.60873200000000 OK ( 0.15 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087844 OK ( 0.14 sec) FeC.inp -545.05816363206509 OK ( 0.22 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.16 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.22 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.14 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.98 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247082 OK ( 2.77 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.21 sec) c2h5cl.inp -567.95662868872841 OK ( 12.04 sec) sio2.inp -655.26147156431989 OK ( 3.70 sec) stp1.inp -1789.84713338782717 OK ( 0.17 sec) stp2.inp -1866.80999960500867 OK ( 0.22 sec) stp3.inp -1830.57737362865259 OK ( 0.17 sec) stp4.inp -1855.59205973407666 OK ( 0.21 sec) stp6.inp -1789.84713338782490 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.05 sec) zn_1w_debug.inp -329.29454943702848 OK ( 10.31 sec) H2O-32.inp -10178.11028409496066 OK ( 6.15 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.29 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.19 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-2-2 (103 of 261) done in 65.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-1 H2O.inp -17.13993294347299 OK ( 1.55 sec) H2O-print.inp -17.13993294347301 OK ( 3.96 sec) H2O-OT-1.inp -17.13993288711855 OK ( 1.70 sec) H2O-OT-2.inp -17.13993271169240 OK ( 1.49 sec) H2O-OT-3.inp -17.14010565296133 OK ( 5.28 sec) H2O-OT-4.inp -17.13983663796167 OK ( 0.88 sec) H2O-OT-5.inp -17.14028120016571 OK ( 0.48 sec) H2O-OT-6.inp -17.14023441038939 OK ( 2.48 sec) H2-1.inp -0.81434928939898 OK ( 2.28 sec) H2-2.inp -0.80551808334131 OK ( 1.95 sec) H2-3.inp -0.81893458480549 OK ( 2.50 sec) Ar-14.inp -20.95260103651522 OK ( 0.32 sec) Ar-15.inp -20.94915328744420 OK ( 0.45 sec) Ar-16.inp -20.95260103651522 OK ( 0.31 sec) Ar-17.inp -20.94915310647789 OK ( 0.41 sec) Ar-18.inp -20.95260103651522 OK ( 0.34 sec) Ar-19.inp -20.94915329488905 OK ( 0.42 sec) Ar-20.inp -20.95260103651521 OK ( 0.33 sec) Ar-21.inp -20.94915329581138 OK ( 0.40 sec) H2O-7.inp -16.61131960956054 OK ( 0.46 sec) H2O-8.inp -16.81098263922691 OK ( 1.75 sec) H2O-9.inp -16.81101028393629 OK ( 1.00 sec) H2O-10.inp -16.81101154661030 OK ( 1.05 sec) H2O-OT-ASPC-1.inp -17.13993294752114 OK ( 2.59 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 1.92 sec) H2O-OT-ASPC-3.inp -17.13994199189056 OK ( 2.89 sec) H2O-OT-ASPC-4.inp -17.13994198373839 OK ( 2.93 sec) H2O-OT-ASPC-5.inp -17.13993068768172 OK ( 1.61 sec) H2O-OT-ASPC-6.inp -17.13941008477999 OK ( 1.46 sec) H2O-bs_input.inp -17.13993294347299 OK ( 1.39 sec) H2O-broyden-1.inp -17.16150836032278 OK ( 2.65 sec) H2O-broyden-2.inp -17.16049547987252 OK ( 2.85 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 2.22 sec) H2O-magnetic.inp 0.00000000 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-1 (102 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-4 (114 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-3 (115 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 6.47 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 6.96 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 6.19 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 3.04 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 6.96 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.91 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 7.11 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 7.12 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 6.18 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 6.98 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 7.23 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-uks-1 (97 of 261) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-2 (116 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.67 sec) mol.inp -0.713831957463E+02 OK ( 24.84 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.09 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.10 sec) water_3_fdbg_inv.inp -352.12828908277038 OK ( 1.42 sec) water_3_full.inp -12.8190719912 OK ( 0.74 sec) water_3_full_num.inp -12.8190719693 OK ( 0.81 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.73 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.48 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.64 sec) zwitt.inp -0.336338875788E+02 OK ( 3.40 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 9.57 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 9.07 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.86 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 11.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest (95 of 261) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-3 (117 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725401221 OK ( 6.00 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 7.50 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 17.17 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 17.11 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 1.74 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 1.73 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-1 (105 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hole-funct (118 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kind ch2o_1.inp -22.56644338703097 OK ( 0.70 sec) ch2o_2.inp -22.56644338703097 OK ( 0.78 sec) ch2o_3.inp -59.93603129436874 OK ( 0.81 sec) ch2o_4.inp -59.93603129436875 OK ( 0.71 sec) ch2o_5.inp -22.56644338703100 OK ( 0.73 sec) ch2o_6.inp -59.93603129436873 OK ( 0.82 sec) ch2o_7.inp -22.56644338703098 OK ( 0.83 sec) ch2o_8.inp -22.56644338703097 OK ( 0.66 sec) ch2o_9.inp -22.56644338703097 OK ( 0.69 sec) H2_upf.inp -1.13501864848652 OK ( 8.44 sec) H2O_upf.inp -17.11482286207031 OK ( 14.36 sec) CH2O_upf.inp -22.74200363024659 OK ( 19.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-kind (107 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/MC/regtest (119 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005918 OK ( 6.49 sec) H2_dist_0.9_pao.inp -1.153696829899784 OK ( 6.73 sec) H2_dist_1.2_pao.inp -1.105593015895767 OK ( 6.53 sec) H2_dist_0.9_GP.inp -1.153605590906148 OK ( 0.84 sec) H2_dist_0.9_NN.inp -1.153602373737620 OK ( 3.44 sec) H2_dist_0.9_LAZY.inp -1.153510619357679 OK ( 0.77 sec) H2_GP_pot_checkforces.inp - OK ( 5.24 sec) H2_GP_overlap_checkforces.inp - OK ( 4.93 sec) H2_GP_r12_checkforces.inp - OK ( 5.01 sec) H2_LAZY_checkforces.inp - OK ( 5.21 sec) H2_NN_r12_checkforces.inp - OK ( 7.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-4 (106 of 261) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-2 (120 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 12.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sccs-2 (116 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-bs (121 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 5.06 sec) almo-no-deloc.inp -137.557304847837116 OK ( 4.74 sec) s-almo-no-deloc.inp -376.101217035252091 OK ( 10.51 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437625 OK ( 10.48 sec) FH-chain.inp -98.108319996507390 OK ( 4.75 sec) ion-pair.inp -115.006279639491467 OK ( 42.02 sec) LiF.inp -127.539319485672650 OK ( 21.49 sec) zero-electron-frag.inp -98.728605260075128 OK ( 7.42 sec) matrix-iterate.inp -127.379124535160557 OK ( 26.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-2 (92 of 261) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-filtermat (122 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414022 OK ( 0.78 sec) H2O-gapw-all.inp -75.88129901177514 OK ( 0.93 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.39 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.42 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.41 sec) H2O-gapwxc-gth.inp -17.16421780562361 OK ( 2.09 sec) H2S-gapw.inp -11.26886317831870 OK ( 0.81 sec) HF_gapw_all_LB.inp -98.78814781395425 OK ( 0.91 sec) OF_gapw_all_lsd_LB.inp -174.10093735008775 OK ( 1.90 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.57 sec) He2-all.inp -5.00398521082512 OK ( 0.80 sec) He2-all-md.inp -5.02915069972242 OK ( 4.58 sec) H2O-gapw-gth-pvh.inp -17.16034506414024 OK ( 0.84 sec) H2O-gapw-all_noortho.inp -75.88145710711744 OK ( 1.98 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.73 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.80 sec) Be_GAPW.inp -14.78558413889587 OK ( 0.55 sec) Na_atom.inp -154.80563563671859 OK ( 5.57 sec) h2o_dist.inp -17.10541211309398 OK ( 1.96 sec) H2S-gapw-gop.inp -11.25667348799607 OK ( 2.21 sec) H2S-gapw-ot.inp -11.03318649928477 OK ( 0.91 sec) H2S-gapw-gop-ot.inp -11.25777225805382 OK ( 2.52 sec) xrd.inp - OK ( 1.37 sec) HF_gapw_TPSS.inp -100.48684877580274 OK ( 50.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw (100 of 261) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-4 (123 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.56 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 9.41 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 4.77 sec) H2O_md_polar.inp 0.635494006655 OK ( 25.50 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.34 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.24 sec) h2o_LRraman_LRI.inp 0.004262834666 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-polar (108 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-7 (124 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276498 OK ( 6.96 sec) CH3_GPW.inp -7.299545357478631 OK ( 15.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-3 (115 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-pol (125 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-1 CO.inp -110.24233125201624 OK ( 0.48 sec) CO_xastphh.inp -100.25171072116846 OK ( 0.72 sec) CO_xastphh_r.inp -90.51322995242407 OK ( 1.53 sec) CO_xastpfh.inp -79.09997117400289 OK ( 1.87 sec) CH3SH_xastpfh_overlap.inp -430.51912534155207 OK ( 20.68 sec) CH3SH_xastpfh_list.inp -430.51907934798334 OK ( 5.91 sec) c8_pmix_gapw_all.inp -302.63376739633389 OK ( 9.36 sec) c8_pmix_gapw_all_xashh.inp -297.77088288775082 OK ( 7.38 sec) c8_broy_gapw_all.inp -303.76231051465822 OK ( 2.17 sec) c8_broy_gapw_all_xashh.inp -296.95066303778685 OK ( 18.21 sec) CO_xastpfh_gsot.inp -79.09997113686599 OK ( 2.86 sec) CO_xastpflex.inp -104.77564814878900 OK ( 7.88 sec) CO_xastpflex_c0.3l0.7.inp -96.35050056719290 OK ( 1.27 sec) CO_xastpflex_c0.3.inp -96.24333752598646 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-1 (104 of 261) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-6 (126 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844039 OK ( 3.94 sec) almo-guess.inp -137.653042892982540 OK ( 9.81 sec) almo-scf.inp -137.652214083391300 OK ( 10.57 sec) almo-d.inp -85.963944793074091 OK ( 14.20 sec) almo-fullx.inp -137.653899517152865 OK ( 5.01 sec) almo-fullx-then-scf.inp -137.653043387272305 OK ( 7.47 sec) almo-then-wannier.inp -137.653091045559250 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-1 (112 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-2 (127 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 7.47 sec) Al2O3.inp -202.455703790513780 OK ( 6.97 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.91 sec) Co_complex.inp -134.129933981223985 OK ( 2.16 sec) N3_rp_md.inp -270.165560049589317 OK ( 12.26 sec) N3_dp_md.inp -270.165693708851904 OK ( 12.26 sec) N3_rp_dp_md.inp -270.165612978409229 OK ( 12.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-4 (114 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-2-1 (128 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.35 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.20 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.65 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.53 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.01 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.79 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.49 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.74 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.92 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.39 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.54 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.66 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.41 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.60 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 14.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-1 (110 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-2 (129 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 4.61 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832594 OK ( 5.93 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.15 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.23 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.47 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729287 OK ( 2.33 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 1.17 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835272 OK ( 7.23 sec) CH_GV09_1.0.inp -4.43307760727164 OK ( 11.97 sec) H2O_GV09_1.0.inp -13.36025091212551 OK ( 14.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hole-funct (118 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sparsity (130 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.03 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 7.30 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.39 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.95 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.23 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.72 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.12 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.68 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 4.00 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.75 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.30 sec) multipole_ch_dip.dbg_st.inp 0.000000013957 OK ( 2.34 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036252 OK ( 1.31 sec) multipole_ch_qu.dbg_st.inp 0.000000051381 OK ( 1.18 sec) multipole_charge.dbg_st.inp 0.000000001739 OK ( 0.33 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 1.45 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 2.45 sec) multipole_quadrupole.dbg_st.inp 0.000000057911 OK ( 2.45 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.92 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.17 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.95 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.11 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.76 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.58 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.14 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.62 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.13 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-4 (113 of 261) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-2 (131 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.48 sec) H2O-3.inp -23.374149178307952 OK ( 8.49 sec) N3-rp_colvar.inp -270.215634431173044 OK ( 11.11 sec) Periclase.inp -44.998481897024931 OK ( 2.91 sec) Periclase_2.inp -42.823082275746856 OK ( 6.62 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 2.76 sec) LM-KSDO.inp -5270.28169316246931 OK ( 4.61 sec) LM-KSDO-D.inp -5270.37710158074424 OK ( 8.59 sec) SiO2.inp -2190.75485675937261 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-2 (120 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-2 (132 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.46 sec) N3-2.inp -29.65932125325769 OK ( 2.02 sec) N3-3.inp -29.49104040677733 OK ( 2.45 sec) N3-4.inp -29.21393266856215 OK ( 2.42 sec) N3-5.inp -29.50636857424529 OK ( 4.57 sec) N3-6.inp -29.47155900773749 OK ( 2.56 sec) N3-7.inp -29.34245996475127 OK ( 2.82 sec) N3-8.inp -27.49588880549363 OK ( 1.93 sec) N3-9.inp -29.51855123115859 OK ( 1.77 sec) N3-10.inp -29.76885496566490 OK ( 1.23 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.76 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.98 sec) H-1.inp -0.48747822927139 OK ( 0.39 sec) H-2.inp -0.48747588716604 OK ( 0.46 sec) H2O-1.inp -15.42239209735923 OK ( 0.31 sec) H2O.inp -17.16150637179429 OK ( 1.47 sec) H2O-dist-1.inp -34.28553811389402 OK ( 0.86 sec) H2O-dist-2.inp -34.28553811389403 OK ( 0.75 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.75 sec) H2O-dist-4.inp -34.28553811389402 OK ( 0.79 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.28 sec) H2_trip.inp -0.71619563505474 OK ( 0.69 sec) C-sic-1.inp -5.25260234791282 OK ( 1.72 sec) C-sic-2.inp -5.28420620593523 OK ( 1.25 sec) C_ot.inp -5.33746454516260 OK ( 0.57 sec) C_fermi.inp -5.34109284627949 OK ( 0.45 sec) Al_fermi.inp -8.17296838715158 OK ( 3.33 sec) H2O-plan-2.inp - OK ( 2.29 sec) H2O-plan-3.inp - OK ( 21.76 sec) H2O-broy.inp -15.92280592863548 OK ( 0.54 sec) H2O-dist-17.inp -33.47012389901272 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-2 (111 of 261) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest (133 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 21.84 sec) JAC_us.inp -0.123302841454E+03 OK ( 22.45 sec) JAC_gen.inp -0.125331681881E+03 OK ( 21.27 sec) arginine.inp 0.109450724370E+00 OK ( 0.30 sec) arginine0.inp 0.115267385339E+00 OK ( 0.32 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.30 sec) water_reord.inp 0.183700943310E-02 OK ( 1.19 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.41 sec) liquid.inp -0.857747949868E+02 OK ( 2.08 sec) wat125.inp -0.201482786158E+01 OK ( 0.73 sec) wat125_Tanneal.inp 125.766658 OK ( 0.71 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.66 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.05 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.14 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.44 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.58 sec) acn-2.inp - OK ( 1.06 sec) H2OFe-5_75-2.inp - OK ( 0.62 sec) I3.inp 0.130398739829E+02 OK ( 0.22 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-5 (109 of 261) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-1 (134 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833848563 OK ( 12.38 sec) cu2cl6_m3_std.inp -169.43148332639339 OK ( 13.20 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859888 OK ( 13.12 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969944 OK ( 12.81 sec) o2.inp -31.67129696553538 OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-bs (121 of 261) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-dm (135 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.89 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 3.14 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.94 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 7.51 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.81 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.63 sec) no_list-1.inp 0.111932E+04 OK ( 4.78 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 6.18 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 8.71 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.79 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.04 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 3.00 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-4 (123 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-md-extrap (136 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507801 OK ( 6.05 sec) H2O_DSD-BLYP.inp -76.311305833142114 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-2 (132 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-3 (137 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.02 sec) MC_QS_restart.inp -51.34909000 OK ( 4.13 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.48 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.57 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.07 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.60 sec) virial.inp -.723498E+03 OK ( 0.64 sec) hmc.inp -2.49775342 OK ( 20.53 sec) MC_QS_cluster.inp -123.50714373283118 OK ( 36.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/MC/regtest (119 of 261) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-3 (138 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400341 OK ( 6.62 sec) si8_broy_kry.inp -31.06534449825137 OK ( 9.58 sec) si8_broy_kry_r.inp -31.06537126807901 OK ( 19.04 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.82 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 5.38 sec) si8_broy_lsd.inp -31.14863007679911 OK ( 11.53 sec) md-01.inp -0.116386167908E+01 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-7 (124 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-2 (139 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641260963 OK ( 14.67 sec) Si_bulk8-2.inp -31.297821641265056 OK ( 14.30 sec) Si_bulk8-3.inp -31.297821641276474 OK ( 14.98 sec) Si_bulk8-4.inp -31.297821641264260 OK ( 14.97 sec) Si_bulk8-5.inp -31.297821640974750 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-filtermat (122 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-epr-1 (140 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.13 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 22.33 sec) deca_cg.inp -0.710872118265616 OK ( 0.54 sec) deca_sc.inp -0.252779471272460 OK ( 0.88 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 3.56 sec) nacl_sc.inp -160.303854183861347 OK ( 6.12 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.63 sec) quartz_sc.inp 0.110910625668E+02 OK ( 16.63 sec) flibe.inp -0.117512040363E+01 OK ( 0.23 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-pol (125 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-4 (141 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.65 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.99 sec) JAC_distr.inp -0.123353543684E+03 OK ( 24.91 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.57 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.64 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.57 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.61 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.96 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.27 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.15 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.81 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.80 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.64 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.01 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.14 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.08 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.18 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.21 sec) cubane_15.inp 0.1143720633 OK ( 0.58 sec) cubane_0.inp 0.1143720633 OK ( 0.49 sec) cf_genpot_debug.inp - OK ( 0.20 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.84 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.29 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.80 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.57 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.54 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.52 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.61 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-6 (126 of 261) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-3 (142 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319585 OK ( 6.52 sec) CH3_B2PLYP_allelec.inp -39.834792818663736 OK ( 14.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-3 (137 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-3 (143 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587654 OK ( 1.15 sec) Ar-ref-2.inp -42.09263109461507 OK ( 1.41 sec) Ar-ref-3.inp -42.11488990470009 OK ( 10.35 sec) Ar-ref-4.inp -42.28547136845742 OK ( 14.03 sec) Ar-ref-5.inp -42.11488990470010 OK ( 4.34 sec) Ar-ref-6.inp -42.28547136845742 OK ( 4.41 sec) Ar-ref-7.inp -42.28547136845742 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sparsity (130 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-excl-R (144 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898619 OK ( 0.18 sec) ch4.inp -180.05471494670979 OK ( 0.12 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.45 sec) h2op.inp -325.35457974557704 OK ( 0.11 sec) hcn.inp -346.49686119222827 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.21 sec) nh4.inp -256.98965446201595 OK ( 0.09 sec) st.inp -2068.33296097919083 OK ( 0.87 sec) ch4-ot.inp -180.05385433113000 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 4.72 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.35 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.31 sec) hf_z.inp -499.28113628477740 OK ( 0.19 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.28 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.17 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.24 sec) md.inp -233.396761017509334 OK ( 3.18 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.32 sec) hcl.inp -279.22122951626670 OK ( 3.66 sec) hcl_ot.inp -279.22471953349395 OK ( 10.43 sec) hcl_z.inp -279.21403016786411 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-2-1 (128 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-3 (145 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 7.80 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 8.43 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 9.74 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 1.95 sec) Ar_neumann.inp -21.07453252008574 OK ( 22.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-1-2 (127 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-excl-G (146 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287979 OK ( 7.43 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 8.55 sec) CH3-BP-CAUCHY.inp -7.36936246287978 OK ( 8.24 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 8.70 sec) CH4-BP-MO_DIAG.inp -8.07859057522763 OK ( 4.92 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522763 OK ( 4.93 sec) CH4-BP-NONE.inp -8.07630758920448 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-2 (131 of 261) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-2 (147 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 24.58 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042429 OK ( 13.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ps-implicit-2-3 (138 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lrigpw (148 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021466 OK ( 1.50 sec) extrap-2.inp -34.29743946995583 OK ( 1.81 sec) extrap-3.inp -34.29743946992114 OK ( 1.67 sec) extrap-4.inp -23.96820620699267 OK ( 1.83 sec) extrap-5.inp -34.29743946992306 OK ( 1.68 sec) extrap-6.inp -34.29743970375842 OK ( 1.54 sec) extrap-7.inp -24.76638357918225 OK ( 1.84 sec) extrap-8.inp -34.29743792263049 OK ( 1.25 sec) extrap-9.inp -34.29743942804841 OK ( 2.13 sec) extrap-10.inp -34.29743946992075 OK ( 1.69 sec) extrap-1-far.inp -34.03789069166171 OK ( 1.58 sec) extrap-2-far.inp -34.03789067208712 OK ( 1.37 sec) extrap-3-far.inp -34.03789067213835 OK ( 1.38 sec) extrap-4-far.inp -34.03789067210322 OK ( 1.33 sec) extrap-5-far.inp -34.03789067213847 OK ( 1.43 sec) extrap-6-far.inp -34.03789055570342 OK ( 1.42 sec) extrap-7-far.inp -34.03789064672605 OK ( 1.69 sec) extrap-8-far.inp -34.03789067213751 OK ( 1.40 sec) extrap-9-far.inp -34.03789088339537 OK ( 1.84 sec) extrap-10-far.inp -34.03789067213842 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-md-extrap (136 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lrigpw-2 (149 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.10 sec) ch2o.inp -475.58698781898772 OK ( 0.11 sec) ch4.inp -180.05471494670979 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.38 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222827 OK ( 0.05 sec) hf.inp -499.98506659307884 OK ( 0.21 sec) nh4.inp -256.98965446201521 OK ( 0.12 sec) st.inp -2068.33296094446223 OK ( 1.01 sec) ch4-ot.inp -180.05385433112968 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 5.83 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.55 sec) NO2-ROKS.inp -746.41195754911985 OK ( 0.30 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.09 sec) h2op_2.inp -329.25843418611089 OK ( 0.90 sec) h2po4.inp -2630.34613336843086 OK ( 3.80 sec) geom.inp -5484.98115383717595 OK ( 5.88 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.27 sec) hcn_pm6.inp -314.52868313880748 OK ( 0.18 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.30 sec) hcl.inp -277.98253318495534 OK ( 0.07 sec) brcl.inp -421.70439235613492 OK ( 0.09 sec) sih_x.inp -96.26092844300443 OK ( 0.07 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.06 sec) tio_noheader.inp -349.24954119989445 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.05 sec) h2o_gks.inp -312.50238362395936 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232279244 OK ( 1.27 sec) h2o_gks_e.inp -312.28506268669634 OK ( 0.99 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.62 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.58 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.57 sec) dimer_atprop.inp -697.08211512090031 OK ( 0.97 sec) h2o_vib.inp 1922.908930 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest (133 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-3 (150 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.46 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.53 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.24 sec) H2_curvy-1.inp -27.808687287776728 OK ( 2.85 sec) H2_curvy-2.inp -27.808687287776731 OK ( 7.88 sec) H2_curvy-3.inp -27.808687287776728 OK ( 3.10 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.25 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 8.21 sec) H2O-dft-ecube.inp -51.496123149380828 OK ( 4.96 sec) H2O-dipole.inp 0.48621123 OK ( 4.03 sec) H2O-restart-write.inp -51.496123149380814 OK ( 3.58 sec) H2O-restart-read.inp -51.496123418413539 OK ( 1.77 sec) H2O-restart-read-curvy.inp -51.496124073690240 OK ( 2.55 sec) H2O-curvy-prop.inp -17.163926787928450 OK ( 3.93 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.43 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.40 sec) ch4_DIIS-TRS4.inp -7.995026750654179 OK ( 1.01 sec) cho_DIIS-TRS4.inp -22.137028020221521 OK ( 1.66 sec) C_TRS4.inp -5.308658019421278 OK ( 64.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-3 (117 of 261) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw-cubic (151 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.56 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.11 sec) dftd3_t6.inp -84.2986351038 OK ( 4.39 sec) dftd3_t7.inp -84.2986244998 OK ( 4.15 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.94 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.51 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.76 sec) dftd3_t11.inp -84.2986400085 OK ( 5.08 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.54 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.71 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.71 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.68 sec) argon-vdW-DF1.inp -85.04054534692295 OK ( 1.93 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.53 sec) argon-vdW-DF-cx.inp -84.54205188165938 OK ( 1.62 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.55 sec) argon-vdW-DF-optB88.inp -84.83650261177547 OK ( 2.80 sec) argon-vdW-DF-optPBE.inp -84.83934531956022 OK ( 2.74 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.48 sec) argon-vdW-DF-cx0p.inp -42.30332492815148 OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-2 (129 of 261) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-1 (152 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523582 OK ( 8.63 sec) CH3-BP-NONE_DM.inp -7.36784986947980 OK ( 7.82 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 8.71 sec) CH4-BP-NONE_DM.inp -8.07630758920465 OK ( 5.11 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 5.34 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 4.42 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-dm (135 of 261) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-4 (153 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 1.71 sec) H2-big-2.inp -27.808422055526421 OK ( 1.98 sec) H2-big-3.inp -27.808586398678514 OK ( 1.81 sec) H2-big-4.inp -27.808505168773515 OK ( 1.86 sec) H2-big-5.inp -18.233645147453295 OK ( 0.87 sec) H2-big-6.inp -18.233645147453295 OK ( 0.77 sec) H2-big-7.inp -27.808422055039291 OK ( 3.53 sec) H2-big-8.inp -27.808422055039287 OK ( 2.87 sec) H2-big-9.inp -27.808395635729639 OK ( 1.85 sec) H2-big-10.inp -27.861568059387189 OK ( 7.51 sec) H2-big-11.inp -27.861590812385554 OK ( 15.29 sec) H2-big-12.inp -27.808422055039291 OK ( 1.75 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.23 sec) H2-big-nimages.inp -27.808422055039298 OK ( 1.85 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.32 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.09 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-1 (134 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-3 (154 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842989 OK ( 5.06 sec) H2O-meta.inp -17.16168353866069 OK ( 5.02 sec) H2O-meta_res0.inp -17.16173774136900 OK ( 2.09 sec) H2O-meta_res1.inp -17.16200759021128 OK ( 1.26 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 3.18 sec) H2O-meta_res3.inp -17.16211383662715 OK ( 2.97 sec) H2O-tpss.inp -34.47564039700802 OK ( 2.63 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 2.54 sec) farming.inp - OK ( 4.67 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.85 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.75 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-2 (139 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-4 (155 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 9.46 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.60 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.54 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.99 sec) H2Om.inp -75.90112324269106 OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-epr-1 (140 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST (156 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.37 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.85 sec) nh3-meta-ref.inp - OK ( 0.38 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.62 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.75 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.82 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.77 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.78 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.72 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.30 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.28 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.30 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.27 sec) loop.inp -0.110975214201E+01 OK ( 0.48 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.20 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.08 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.11 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.22 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.47 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.24 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.80 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.65 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.61 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.68 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.72 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.69 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424991 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-4 (141 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST/libvori (157 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346217250933 OK ( 9.46 sec) H2O_B2PLYP.inp -76.294872753304531 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-double-hybrid-1 (152 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST/libbqb (158 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.20 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.40 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.27 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.85 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.23 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.42 sec) al2o3.inp -0.281494799779E+03 OK ( 1.00 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.71 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.39 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.47 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.56 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.62 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.28 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.31 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.12 sec) NaCl.inp -0.754271873807E+02 OK ( 0.52 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.51 sec) water_2_TS.inp -0.0007023080 OK ( 2.87 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.59 sec) argon.inp -0.0001787063 OK ( 2.45 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.38 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.28 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.81 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-3 (142 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-5-vib (159 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.28 sec) C4H10-qmmm-gauss-1.inp -27.99615935897853 OK ( 0.67 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.72 sec) C4H10-qmmm-gauss-3.inp -16.28646466174827 OK ( 1.43 sec) C4H10-qmmm-gauss-4.inp -14.20640099563021 OK ( 1.48 sec) C4H10-qmmm-gauss-5.inp -14.20640099563089 OK ( 1.47 sec) C4H10-qmmm-gauss-6.inp -14.20640099562852 OK ( 1.31 sec) C4H10-qmmm-gauss-7.inp -14.93841856837065 OK ( 1.56 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.76 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.97 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.02 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.00 sec) sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 2.01 sec) sio2-qmmm-gauss-2.inp -487.31898448595405 OK ( 1.79 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 1.25 sec) constr.inp -28.2314151411 OK ( 3.65 sec) C4H10-qmmm-gauss-12.inp -14.20640099562898 OK ( 1.52 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.53 sec) constr_hb_qm.inp -30.55019251858396 OK ( 2.78 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-3 (145 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-stress (160 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223409 OK ( 7.97 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401860 OK ( 3.09 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312678 OK ( 3.42 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702201 OK ( 8.00 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245445944 OK ( 2.67 sec) Li-hybrid-MCY3.inp -7.46323602712956 OK ( 11.90 sec) Ne-hybrid-MCY3.inp -128.86159937471257 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-3 (143 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-1 (161 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590100 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.19 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-excl-R (144 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-4 (162 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-excl-G (146 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-2 (163 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462244 OK ( 10.61 sec) H2O_ADMM_MP2.inp -17.098151921348350 OK ( 15.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-4 (153 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-3 (164 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.32 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.11 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.08 sec) U.inp -25598.253318868763 OK ( 7.23 sec) Ru.inp -15.9518066199 OK ( 2.48 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.23 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.32 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.05 sec) slater_6.inp 3762956.0620535472 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.78 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.30 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 3.72 sec) C.inp -37.799871796427 OK ( 0.33 sec) C_ADMM.inp -37.758721798836 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-2 (147 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-5 (165 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.25 sec) c_27_MgB4.inp - OK ( 0.15 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.16 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.31 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.21 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.13 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-3 (154 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-laplace-mp2 (166 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664175 OK ( 2.26 sec) c8_broy.inp -43.77621008751589 OK ( 3.05 sec) c8_broy_gop.inp -44.22132785400902 OK ( 5.51 sec) c8_broy_gapw.inp -41.31719460954734 OK ( 4.24 sec) c8_broy_gapw_gop.inp -41.82739236900862 OK ( 8.89 sec) Ne_nlcc_md.inp -70.15254024270571 OK ( 5.19 sec) c8_broy_elpa.inp -43.77621008751521 OK ( 2.88 sec) Ne_GAPW_nlcc_md.inp -70.17028025545689 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-4 (155 of 261) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-1 (167 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.15 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.07 sec) wat_md_vib_init.inp 165.643771 OK ( 0.06 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.48 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.35 sec) N3dye_vib_bfgs.inp 1503.830819 OK ( 3.17 sec) N3dye_vib_bfgs2.inp 1721.151823 OK ( 1.24 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.38 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.20 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.27 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.17 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-5-vib (159 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rpa-cubic-scaling (168 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST/libvori test_01.inp - OK ( 13.08 sec) test_02.inp - OK ( 21.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST/libvori (157 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-3 (169 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 4.93 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522763 OK ( 4.94 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 5.42 sec) CH4-BP-CAUCHY.inp -8.07859057522763 OK ( 4.52 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 5.28 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 5.52 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003718871 OK ( 5.17 sec) admm_dbcsr_thread_dist.inp -217.92581915043294 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-3 (150 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-2 (170 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283269 OK ( 9.72 sec) H2_tz2p_lri_diag.inp -1.05776908391625 OK ( 3.45 sec) H2_tz2p_lri_ot.inp -1.10263848158543 OK ( 3.52 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.49 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.20 sec) O2_debug_ints.inp - OK ( 4.21 sec) H2O_lri_stress.inp -17.14960221355739 OK ( 2.76 sec) H2O_lri_inv_autoselect.inp -17.14529622380597 OK ( 1.09 sec) H2O_lri_shg.inp -10.25090613732705 OK ( 1.62 sec) H2O_lri_molopt.inp -17.16069009072653 OK ( 11.36 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lrigpw (148 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-3 (171 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST/libbqb test_01.inp - OK ( 43.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST/libbqb (158 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-2 (172 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-3 CO.inp -113.27555193628874 OK ( 3.32 sec) CO_xastpxhh.inp -103.60211898341208 OK ( 14.31 sec) CO_xastpval.inp -113.27555193676109 OK ( 0.70 sec) CO_xastpxhh_loclist.inp -89.94440284685942 OK ( 1.35 sec) CO_xes_core1homo0.inp -112.77416154443732 OK ( 3.80 sec) CO_xes_core0.5.inp -103.51266887220280 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-3 (164 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-3 (173 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.22 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.11 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.06 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.03 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.14 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.08 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.28 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-2 (163 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-15 (174 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679377E+00 OK ( 15.96 sec) ch3.inp 2.83902801588E+01 OK ( 6.72 sec) ch4-admm.inp -7.10694496572E+00 OK ( 13.82 sec) h2o.inp 1.26297506958E+01 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-stress (160 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-2 (175 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.32 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.25 sec) c_32_Ca33Ge.inp - OK ( 0.20 sec) c_32_Ca7Ge.inp - OK ( 0.37 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.72 sec) c_32_Cr23C6.inp - OK ( 0.57 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.26 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.42 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.12 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.30 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.38 sec) c_32_hferrite16.inp - OK ( 0.16 sec) c_32_hferrite54.inp - OK ( 0.30 sec) c_32_La2O3.inp - OK ( 0.12 sec) c_32_NaCl.inp - OK ( 0.28 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.28 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.18 sec) c_32_Si34.inp - OK ( 0.31 sec) c_32_Si46.inp - OK ( 0.23 sec) c_32_spinel.inp - OK ( 0.22 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.02 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.56 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-4 (162 of 261) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-2 (176 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483174 OK ( 8.59 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 10.28 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493824 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-laplace-mp2 (166 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-2 (177 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.11 sec) G_C1.inp - OK ( 0.01 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 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 ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-5 (165 of 261) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-nonscc (178 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600304227243 OK ( 11.05 sec) 2H2O_dpa_2.inp -34.38595432076411 OK ( 11.47 sec) 2H2O_dpa_3.inp -34.38555810645157 OK ( 11.38 sec) 2H2O_dpa_4.inp -34.32111657679288 OK ( 9.10 sec) 2H2O_dpa_5.inp -34.38555812958986 OK ( 16.81 sec) 2H2O_dpa_6.inp -34.32111661162909 OK ( 13.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lrigpw-2 (149 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-2 (179 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST test_01.inp - OK ( 7.04 sec) test_02.inp - OK ( 1.80 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 13.53 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.18 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.22 sec) dbcsr_types.inp - OK ( 0.24 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.37 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.33 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.30 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.29 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.80 sec) test_eri_mme_accuracy.inp - OK ( 1.33 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.89 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.18 sec) test_eri_mme_performance.inp - OK ( 3.30 sec) test_minimax.inp - OK ( 0.71 sec) test_shg_integrals_01.inp - OK ( 2.30 sec) test_shg_integrals_02.inp - OK ( 0.98 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.61 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.82 sec) grid_ref_backend_nonortho.inp -18.04976254477409 OK ( 0.44 sec) grid_validate_nonortho.inp -18.04976254477411 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/LIBTEST (156 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-4 (180 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.97 sec) HeH-cdft-newton-fd1.inp -2.432124885864268 OK ( 6.92 sec) HeH-cdft-md-newton-1-1.inp -2.438122049476117 OK ( 3.68 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479014 OK ( 4.56 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479014 OK ( 5.03 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302704 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-3 (169 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-5 (181 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287979 OK ( 7.22 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287978 OK ( 7.42 sec) CH3-BP-NONE.inp -7.36784986947980 OK ( 7.31 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 8.35 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702649 OK ( 7.08 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349241 OK ( 9.61 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-admm-1 (161 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-shell-pol (182 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.05 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.15 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.02 sec) c_17_B50.inp - OK ( 0.45 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.16 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.09 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sym-1 (167 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-stress (183 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.02 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.03 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.07 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.34 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.04 sec) ethene.inp 0.300193181240E-02 OK ( 0.24 sec) butane.inp 0.465913117368E-01 OK ( 1.00 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.80 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.28 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.48 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.27 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.38 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.31 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.38 sec) h2po4.inp -0.793833783008E+01 OK ( 0.82 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.03 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.43 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.71 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.16 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-2 (170 of 261) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hirshfeld (184 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.08 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.77 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.23 sec) H2-rtp_CN.inp -0.90223968344467 OK ( 1.08 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.90 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.09 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.52 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.15 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.52 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.58 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.18 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.31 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.45 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.97 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469054 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-2 (172 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-image (185 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.85 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.64 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 6.65 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 7.66 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 10.85 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005370703 OK ( 7.46 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644224816 OK ( 6.13 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.31 sec) G0W0_OH_PBE.inp 11.80 OK ( 10.82 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.01 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gw-cubic (151 of 261) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-4 (186 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137089864 OK ( 6.16 sec) si8_lsd_broy_wc_list.inp 992.1693045104 OK ( 6.05 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823162 OK ( 6.56 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.54 sec) c8_kerker.inp -44.11857062837739 OK ( 1.60 sec) c8_pmix.inp -43.56688833744246 OK ( 1.55 sec) c8_pmix_gapw.inp -41.11266625407772 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-6-3 (173 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-meta (187 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.45 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.68 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.52 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.92 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.99 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.90 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.93 sec) ace_ala_nme_pm6_07.inp -67.527158328146015 OK ( 1.81 sec) ace_ala_nme_pm6_08.inp -67.527158278715888 OK ( 1.82 sec) ace_ala_nme_pm6_09.inp -67.527157944124156 OK ( 1.89 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.05 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.00 sec) ace_ala_nme_pm6_12.inp -67.527164745845539 OK ( 1.08 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.50 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-2 (176 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-2 (188 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.80 sec) HeH-cdft-newton-fd1backward.inp -2.80099212296890 OK ( 1.72 sec) HeH-cdft-newton-fd2.inp -2.71320068039611 OK ( 2.06 sec) HeH-cdft-newton-fd1central.inp -2.76357607818224 OK ( 2.29 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852688164831 OK ( 6.29 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516550 OK ( 1.34 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811924135 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-2 (177 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine-2 (189 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581149 OK ( 3.29 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728346 OK ( 4.94 sec) CH3-hybrid-handh-lsd.inp -39.50416074421416 OK ( 4.05 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535609 OK ( 4.13 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303262 OK ( 4.55 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 4.10 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-2 (175 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-1 (190 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.51 sec) H+.inp 0.016349647995117 OK ( 0.41 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.30 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632451 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.62 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.47 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.12 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.27 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.97 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.84 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 6.95 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 3.44 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.25 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.23 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-3 (171 of 261) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-1 (191 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.12 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.02 sec) h2-3.inp -0.70875565358819 OK ( 0.02 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.83 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.81 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.38 sec) h2o-32_4.inp -131.07520911521175 OK ( 3.08 sec) MoS.inp -2.99616182900092 OK ( 0.41 sec) n2.inp -4.86560729572791 OK ( 0.63 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.32 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.88 sec) co2_1.inp -8.55586246566686 OK ( 0.04 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.80 sec) si_kp2.inp - OK ( 7.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/DFTB/regtest-nonscc (178 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/DFTB/regtest (192 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-4 4ring1.inp -596.99320498188797 OK ( 2.23 sec) 4ring2.inp -596.99253718778084 OK ( 2.27 sec) 5ring1.inp -747.21035426293884 OK ( 2.32 sec) 5ring2.inp -747.21035426292303 OK ( 2.09 sec) 5ring3.inp -747.20965558440400 OK ( 2.16 sec) 6ring1.inp -896.90110401255242 OK ( 2.17 sec) 6ring2.inp -896.90118006227135 OK ( 2.11 sec) 6ring3.inp -896.90058084917882 OK ( 2.22 sec) 6ring4.inp -896.90057395779820 OK ( 2.11 sec) 6ring5.inp -896.90289247651083 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-4 (180 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/xTB/regtest (193 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.37 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.30 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.37 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.28 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.35 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.28 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.36 sec) fixed_points.inp 17.200199874623515 OK ( 0.01 sec) mtd_test0.inp -0.752844452888E-02 OK ( 6.83 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 7.22 sec) mtd_test0_cuthill.inp -0.876148635014E-02 OK ( 6.48 sec) mtd_test0_hillslow.inp -0.975271933345E-02 OK ( 7.06 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-15 (174 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-9 (194 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 3.30 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.97 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 2.05 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.81 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 7.42 sec) o2-gapw-uks-4.inp 0.766294E+03 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-5 (181 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-gapw (195 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.33 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.45 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.28 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 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 ( 0.11 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.11 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.34 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.59 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.18 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.13 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.34 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.79 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.73 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.27 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.06 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.99 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.51 sec) H2O-ST_debug.inp 0.000001982998 OK ( 3.82 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 ( 0.37 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.80 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.57 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-2 (179 of 261) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-1 (196 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.36 sec) htest_2.inp -17.14603641519600 OK ( 0.32 sec) htest_3.inp -17.14603641519600 OK ( 0.43 sec) htest_4.inp -17.14603641519600 OK ( 0.44 sec) htest_5.inp -17.14603641519600 OK ( 0.45 sec) htest_6.inp -17.14603641519600 OK ( 0.72 sec) htest_7.inp -17.13771713041177 OK ( 0.56 sec) htest_8.inp -17.13771713041176 OK ( 0.52 sec) htest_9.inp -17.13771713041176 OK ( 0.77 sec) hlsd_1.inp -16.81101156813314 OK ( 1.06 sec) hlsd_2.inp -16.81101156813313 OK ( 1.36 sec) hlsd_3.inp -16.81101156813313 OK ( 0.97 sec) hlsd_4.inp -16.81101156813313 OK ( 0.94 sec) hlsd_5.inp -16.81101156813313 OK ( 1.22 sec) hlsd_6.inp -16.80070757658131 OK ( 1.01 sec) hlsd_7.inp -16.80070757658131 OK ( 1.04 sec) hlsd_8.inp -16.80070757658132 OK ( 1.63 sec) hlsd_9.inp -16.80070757658132 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hirshfeld (184 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-4 (197 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428951743 OK ( 15.27 sec) input_shell.inp -178.836492432534726 OK ( 16.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-shell-pol (182 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-1 (198 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 4.32 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 4.43 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.58 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 7.13 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-image (185 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-chi-1 (199 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.14 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.15 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.13 sec) epc_4.inp -4.07358020377115 OK ( 0.17 sec) fdeb_1.inp - OK ( 1.11 sec) fdeb_2.inp - OK ( 1.09 sec) fdeb_3.inp - OK ( 1.00 sec) fdeb_4.inp - OK ( 1.22 sec) fdeb_5.inp - OK ( 1.02 sec) fdeb_6.inp - OK ( 1.36 sec) fdeb_7.inp - OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/DFTB/regtest (192 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-14 (200 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.38 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.54 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.36 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 0.41 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.64 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.61 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 0.53 sec) o2_ot_lwdn_diis_1.inp -31.81621403029273 OK ( 0.66 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.19 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.19 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.15 sec) h2o_ot_precond_6.inp -15.99918948167225 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.16 sec) h2o_ot_precond_8.inp -15.97103079420194 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390916 OK ( 0.19 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.19 sec) no_ot_precond_2.inp -24.42342773822943 OK ( 0.31 sec) no_ot_precond_3.inp -24.42342773822943 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846600652 OK ( 0.42 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.30 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.26 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.33 sec) no_ot_precond_10.inp -24.51330398781545 OK ( 0.28 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine-2 (189 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-10 (201 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494483 OK ( 14.69 sec) H2O-02.inp -17.157097357546636 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-2 (188 of 261) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine (202 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 7.25 sec) H2-vib_tc.inp -5.75148845 OK ( 7.98 sec) H2O-2.inp -17.14619644944920 OK ( 0.98 sec) H2O-3.inp -17.14553123442888 OK ( 1.08 sec) H2O-4.inp -17.14677584577016 OK ( 0.99 sec) ZrO.inp -62.20561057734424 OK ( 0.73 sec) Ar-12.inp -21.04251999575885 OK ( 0.87 sec) Ar-13.inp -21.12624107439688 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-2-1 (190 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-1 (203 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.26 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.26 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.23 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.23 sec) epc_1.inp -5.77019903377017 OK ( 0.22 sec) epc_2.inp -5.77017237051011 OK ( 0.25 sec) epc_3.inp -5.77019903377017 OK ( 0.27 sec) epc_4.inp -5.77021119370205 OK ( 0.26 sec) fdeb_1.inp - OK ( 1.32 sec) fdeb_2.inp - OK ( 1.47 sec) fdeb_3.inp - OK ( 1.32 sec) fdeb_4.inp - OK ( 1.78 sec) fdeb_5.inp - OK ( 1.17 sec) fdeb_6.inp - OK ( 1.82 sec) fdeb_7.inp - OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/xTB/regtest (193 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest_2 (204 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 23.19 sec) acid_water_meta.inp -79.84585655596918 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-meta (187 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-1 (205 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 4.01 sec) 2gly_IT-NEB-CV.inp -1.78745287508151 OK ( 4.32 sec) 2gly_IT-NEB-CV-res.inp -1.79824935430215 OK ( 2.00 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295129105 OK ( 9.46 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84566900706079 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-4 (186 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-2 (206 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113889 OK ( 3.68 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.33 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.39 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.43 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.36 sec) dftd3src1.inp -0.02610167828267 OK ( 6.43 sec) dftd3src2.inp -0.01190472610032 OK ( 11.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dft-vdw-corr-1 (191 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-2-erf (207 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.49 sec) crys_per_qmmm_anal.inp -0.03306937253926 OK ( 2.49 sec) crys_per_qmmm_spln.inp -0.03306936689200 OK ( 2.79 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.42 sec) acn-qmmm-re.inp -14.78512402428023 OK ( 0.75 sec) acn-conn-1.inp -291.88277950582835 OK ( 2.85 sec) wat_nacl.inp -16.691503876245207 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-4 (197 of 261) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.01 sec) HeH-cdft-secant.inp -2.43380161367025 OK ( 2.92 sec) HeH-cdft-broyden-bt1.inp -2.43247404298215 OK ( 4.80 sec) HeH-cdft-broyden-bt2.inp -2.43226496743129 OK ( 4.69 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788180555 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-4-1 (196 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-md-lgvregion (208 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-2-swave (209 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730753 OK ( 2.89 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.91 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 7.55 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-gapw (195 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-8 (210 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905854 OK ( 10.38 sec) C2H4_GRRM.inp -13.92453880694709 OK ( 0.30 sec) h2o_GRRM.inp 1465.675518 OK ( 3.85 sec) C2H4_frozen_GRRM.inp -13.92453880694709 OK ( 0.35 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.74 sec) C2H4_SCINE.inp -13.13721155240747 OK ( 0.62 sec) h2o_SCINE.inp 1465.675518 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gpw-9 (194 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-2 (211 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.26 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.09 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.09 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.13 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.17 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.14 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.21 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.08 sec) argon.inp -0.211229963864E+00 OK ( 0.95 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.89 sec) water_1.inp 0.374760458659E-02 OK ( 1.11 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.10 sec) water_2.inp 0.268336530288E-02 OK ( 0.94 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-1-1 (198 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-eda (212 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.64 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.68 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.66 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-chi-1 (199 of 261) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-gauss (213 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.53 sec) NO2-ROKS.inp -203.77833570926848 OK ( 3.15 sec) C-levelshift.inp -37.44694658478126 OK ( 1.70 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.71 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-gapw-2 (206 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-3 (214 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.70 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.82 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.87 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.76 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.46 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.78 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.59 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.77 sec) Si_tersoff_qmmm.inp -3418.06809308951961 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/SE/regtest_2 (204 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-epr-2 (215 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.77 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.19 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.04 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.11 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.06 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.04 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 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 ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-14 (200 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-1-vib (216 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.79 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 0.89 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.93 sec) h2o_ot_refine_diis_2.inp -17.13286784415033 OK ( 1.00 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 1.53 sec) o2_ot_refine_2.inp -31.29867256671335 OK ( 1.46 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 1.60 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 1.59 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.31 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine (202 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-all-electron (217 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 2.23 sec) water-cdft-1.inp 7.980507208154 OK ( 0.45 sec) water-cdft-2.inp 7.980507208154 OK ( 0.49 sec) water-cdft-3.inp 7.980507208154 OK ( 0.42 sec) water-cdft-4.inp 7.980507208154 OK ( 0.46 sec) water-cdft-5.inp 7.980507208154 OK ( 0.43 sec) water-cdft-6.inp 7.980507208154 OK ( 0.46 sec) water-cdft-9.inp 9.993315307080 OK ( 5.82 sec) water-cdft-7.inp 7.895327942825 OK ( 0.50 sec) water-cdft-8.inp 7.980463707323 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-1 (203 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-1 (218 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.23 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.17 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.71 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.66 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.73 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.66 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.34 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.65 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.39 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.25 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.87 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.92 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-10 (201 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FARMING/regtest-1 (219 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006953 OK ( 7.98 sec) Li.inp -7.442887463667537 OK ( 9.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mp2-1 (205 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-1 (220 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 12.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-eda (212 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-9 (221 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030242 OK ( 1.54 sec) langevin_regions-2.inp -34.29678091855075 OK ( 1.52 sec) langevin_regions-3.inp -34.28350497030249 OK ( 1.56 sec) langevin_regions-4.inp -34.28727330165457 OK ( 1.51 sec) langevin_regions-5.inp -34.36743843099332 OK ( 1.96 sec) langevin_regions-6.inp -34.36335813031264 OK ( 2.10 sec) langevin_regions-7.inp -34.37404120268219 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-md-lgvregion (208 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine-3 (222 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316850E-02 OK ( 3.69 sec) LiH-stress-lda-uks.inp -5.41331233595E-02 OK ( 5.21 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 5.18 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 8.46 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.25 sec) SiC-stress-tpss.inp 1.33145056108E+00 OK ( 29.62 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-stress (183 of 261) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.95 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.49 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.54 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.37 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.50 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.33 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.53 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.66 sec) HeH-cdft-5.inp 0.1451730892928 OK ( 0.96 sec) HeH-cdft-6.inp 0.1451730892928 OK ( 0.99 sec) HeH-cdft-7.inp 0.1451730892928 OK ( 0.84 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.38 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-2 (211 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-11 (223 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-as (224 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/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-2021-03-06_19-10-26/tests/Fist/regtest-gauss (213 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-1 (225 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.13 sec) G87_2.inp -0.145433971013E+01 OK ( 3.55 sec) G96.inp -0.136974966200E+01 OK ( 3.30 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.37 sec) water.inp -0.217671791223E-04 OK ( 0.88 sec) water_vel.inp 0.326955141887E-03 OK ( 0.88 sec) water_2.inp 0.210987116850E-02 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-8 (210 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-13 (226 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716510 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-2-swave (209 of 261) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-3 (227 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861444 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178051 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 2.13 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 2.05 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.32 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-2-erf (207 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-2 (228 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.91 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.96 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-all-electron (217 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-3-1 (229 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.96 sec) farming-2.inp - OK ( 1.05 sec) farming-3.inp - OK ( 0.94 sec) farming-4.inp - OK ( 1.06 sec) farming-5.inp - OK ( 1.05 sec) farming-6.inp - OK ( 0.78 sec) farming-7.inp - OK ( 1.12 sec) farming-8.inp - OK ( 1.08 sec) farming-9.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FARMING/regtest-1 (219 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mom-1 (230 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.75 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.72 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-epr-2 (215 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-1 (231 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088581 OK ( 3.45 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 3.08 sec) H2O-hybrid-pbe0.inp -76.31995335312675 OK ( 3.46 sec) H2O-hybrid-b3lyp.inp -76.37338940401862 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hybrid-1 (218 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-3 (232 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880576 OK ( 1.93 sec) wfn_ex2.inp -636.12635360968181 OK ( 1.97 sec) wfn_ex3.inp -636.12635356503938 OK ( 2.18 sec) wfn_ex4.inp -636.12635359101057 OK ( 2.29 sec) H2O-4.inp -636.04298707770351 OK ( 3.74 sec) LiH.inp 1.04528094398E+01 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-3 (214 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/optimize_input/regtest-1 (233 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-9 (221 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-spin-spin-1 (234 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.55 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.53 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232905 OK ( 0.85 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232901 OK ( 0.90 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.35 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.36 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.62 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.53 sec) h2o_ot_precond_1.inp -16.05766867329449 OK ( 0.20 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.18 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186391539 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-refine-3 (222 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-properties/resp (235 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.50 sec) driver-restart.inp 0.1076965059321602E+03 OK ( 0.75 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/optimize_input/regtest-1 (233 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-2 (236 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.35 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-11 (223 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-1 (237 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 6.25 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.70 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-1 (220 of 261) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-field (238 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.08 sec) be.inp -14.49107600944335 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-as (224 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-3 (239 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.93 sec) He_pao_initguess_exp.inp -2.888972913350861 OK ( 0.58 sec) He_pao_initguess_fock.inp -2.888972913350861 OK ( 0.60 sec) He_pao_initguess_rotinv.inp -2.888972913350861 OK ( 0.60 sec) He_pao_initguess_gth.inp -2.888972913350861 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-pao-3 (232 of 261) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-optbas (240 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.60 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.95 sec) H2-rtp.inp -0.90223968349592 OK ( 1.12 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.43 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.16 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rtp-1 (225 of 261) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-linearscaling (241 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775374 OK ( 1.29 sec) 2gly_CI-NEB.inp -0.18925537289843 OK ( 1.42 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.08 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-1 (231 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SWARM/regtest-glbopt-1 (242 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.42 sec) 2gly_DIIS-NEB.inp -2.62726002522031 OK ( 1.32 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460276 OK ( 1.01 sec) 2gly_DIIS-SD-2.inp -1.06490775790874 OK ( 1.38 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.39 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-2 (228 of 261) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-field efield.inp - OK ( 0.16 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-field (238 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/TAMC/regtest (243 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS (244 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.35 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.11 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SE/regtest-3-1 (237 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-3 (245 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.04 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.53 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.76 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573485 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-cdft-3-1 (229 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lsroks (246 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.51 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 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-2021-03-06_19-10-26/tests/Fist/regtest-13 (226 of 261) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-lrigpw (247 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 1.00 sec) h2o_pbe_mom_s1.inp -16.95846444426307 OK ( 1.00 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 1.09 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 1.00 sec) h2o_pbe_t1.inp -16.96729857610820 OK ( 1.16 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 0.84 sec) h2o_pbe_mom_t3.inp -16.82720533371029 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-mom-1 (230 of 261) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 6.01 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.69 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-3 (227 of 261) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-2 (248 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-fftw (249 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.48 sec) w3-filter.inp -51.14051793253773 OK ( 1.11 sec) w3-filter-2.inp -78.30555080313481 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-linearscaling (241 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-libxc (250 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.28422224E-01 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/SWARM/regtest-glbopt-1 (242 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sto (251 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.62 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.69 sec) vib-mixed.inp 2160.693948 OK ( 3.89 sec) dip-mixed.inp -17.248506334912932 OK ( 0.91 sec) vib-int-mixed.inp 2284.489403 OK ( 15.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ot-1-vib (216 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.91 sec) ch4-gapw-issc-2.inp 0.1124123675279339E+01 OK ( 0.98 sec) no-gapw-issc-1.inp 0.2411285287615790E+03 OK ( 1.05 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.92 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-spin-spin-1 (234 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-4 (253 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097297 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QMMM/QS/regtest-lrigpw (247 of 261) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.79 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NEB/regtest-3 (245 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-trustr (254 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/ATOM/regtest-libxc (250 of 261) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nlmo (255 of 261) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-ri (256 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lsroks O2.inp -31.43642997434300 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-lsroks (246 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-gal19 (257 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983237 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-fftw (249 of 261) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NNP/regtest-1 (258 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.63 sec) CH3OH_periodic.inp 2.456029 OK ( 0.38 sec) graphite.inp -1.073313 OK ( 2.23 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.50 sec) graphite_REPEAT.inp 0.006058 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-properties/resp (235 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-as-1 (259 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 4.04 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-3 (239 of 261) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-spgr (260 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171363 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-gal19 (257 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-spgr (261 of 261) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845319 OK ( 1.69 sec) opt-1.inp -.46916008E+03 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-optbas (240 of 261) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/FE/regtest-2 (248 of 261) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/TAMC/regtest dimer.inp -31.336010768839280 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/TAMC/regtest (243 of 261) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS C.inp -5.33863059845552 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS (244 of 261) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.13 sec) zro_print_atoms.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/Fist/regtest-spgr (261 of 261) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sto H2O_t1.inp -75.65968909944822 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-sto (251 of 261) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 9.71 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nmr-2 (236 of 261) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-spgr copper.inp 225 OK ( 1.64 sec) quartz.inp 154 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-spgr (260 of 261) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910473 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910466 OK ( 0.87 sec) H2O-dft-ls-PROOT3.inp -17.031737715858107 OK ( 0.64 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 0.63 sec) H2O-dft-ls-PROOT5.inp -17.031737600350329 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154349 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154274 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910473 OK ( 0.62 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910473 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154345 OK ( 0.63 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-dm-ls-scf-4 (253 of 261) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 8.98 sec) Si-nlmos.inp 118.5296581662 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-nlmo (255 of 261) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720061 OK ( 8.67 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943466 OK ( 8.42 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943457 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 261) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846597061 OK ( 6.08 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840162919 OK ( 5.82 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269153 OK ( 3.72 sec) Cubic_RPA_CH3.inp -7.414901056475190 OK ( 7.96 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952598 OK ( 5.09 sec) RPA_kpoints_H2O.inp -17.384612021186388 OK ( 39.80 sec) RPA_kpoints_H2O_batched.inp -17.384612021323388 OK ( 72.12 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519385 OK ( 11.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-rpa-cubic-scaling (168 of 261) done in 157.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 10.44 sec) FHchain-dogleg.inp -99.282984855903990 OK ( 20.00 sec) water-ionic-md-cauchy.inp -33.942337065602999 OK ( 3.85 sec) ice-block-diag-trustr.inp -137.557304501038232 OK ( 13.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-almo-trustr (254 of 261) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.95 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.19 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 5.55 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 31.39 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 5.50 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/NNP/regtest-1 (258 of 261) done in 57.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524362910 OK ( 4.43 sec) H2O-hfx-identity.inp -75.70775582874236 OK ( 2.45 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462739 OK ( 11.78 sec) H2O-hybrid-b3lyp.inp -76.15358900493960 OK ( 0.91 sec) CH-hfx-ri-mo.inp -37.91967383839857 OK ( 0.63 sec) CH-hfx-ri-rho.inp -38.26006228321060 OK ( 12.57 sec) CH3-ADMM.inp -7.36918928538399 OK ( 4.49 sec) CH3-hfx-converged.inp -7.21317273074366 OK ( 13.11 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949184582 OK ( 23.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-hfx-ri (256 of 261) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 2.88 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.61 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 2.52 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.62 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 3.09 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.81 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.21 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.23 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 2.53 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.49 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.74 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.80 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 2.05 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.00 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 2.24 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.28 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 2.66 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.58 sec) h2o_gapw_2-2.inp -76.01197041050618 OK ( 3.02 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.02 sec) ch2_gapw_2-3.inp -38.91914381184225 OK ( 5.02 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.15 sec) ch2_gapw_pp_2-3.inp -6.51646227467134 OK ( 5.29 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.19 sec) ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 4.92 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/tests/QS/regtest-as-1 (259 of 261) done in 93.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-10-26 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=106.74, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=38.64519999999964, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=27.391199999999994, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=17.006999999999977, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=11.061999999999998, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=6.049999999999999, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3375 Total number of tests 3375 GREPME 0 0 3375 0 3375 X Summary: correct: 3375 / 3375; 18min Status: OK -------------------------------------------------------------------------- Regtest took 1054.00 seconds. -------------------------------------------------------------------------- Sat Mar 6 19:27:59 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-03-06 19:27:59+00:00