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-mpich... success :-) Trying to pull image cp2k-ssmp... success :-) #################### Running Image cp2k-ssmp #################### ========== 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 19:11:04 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 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 115564 115564 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__PLUMED2 -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'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/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/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/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/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/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/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/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/cosma-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/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' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' LIBS = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gfortran --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (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_19-11-04/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007ffffc3db000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fbe4286a000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007fbe42861000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fbe42857000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007fbe42682000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fbe42666000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fbe42643000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fbe423a6000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fbe4239e000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007fbe417fc000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007fbe41543000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fbe413f4000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007fbe413c8000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007fbe41385000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007fbe4136b000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007fbe41322000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fbe41130000) /lib64/ld-linux-x86-64.so.2 (0x00007fbe428bd000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007fbe4092f000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007fbe4090b000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007fbe405fe000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007fbe40346000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007fbe40309000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fbe402fe000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm plumed2 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 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/test/UNIT/parallel_rng_types_unittest (1 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/UNIT/parallel_rng_types_unittest (1 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/test/UNIT/memory_utilities_unittest (2 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/UNIT/memory_utilities_unittest (2 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/test/UNIT/libcp2k_unittest (3 of 263) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/test/UNIT/grid_unittest (4 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-corr_dipm (5 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-gapw (6 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rs-dhft (7 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/UNIT/libcp2k_unittest (3 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/UNIT/grid_unittest (4 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sos-mp2-lr (8 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rpa-lr (9 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-lr (10 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-xastdp (11 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw2x (12 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-negf (13 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-negf-fft (14 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa-axk (15 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa-rse (16 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-hirshfeld (17 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-embed (18 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pod (19 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-1 (20 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.76 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.55 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 ( 0.40 sec) HeH-cdft-3.inp 1.197176182544 OK ( 0.50 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-hirshfeld (17 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-2 (21 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143995 OK ( 5.78 sec) H2O-srLDAlrMP2.inp -14.953293495369570 OK ( 9.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rs-dhft (7 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-3 (22 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753309 OK ( 11.70 sec) Cubic_RPA_RSE_H2.inp -1.174785704100756 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa-rse (16 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-diag (23 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661836 OK ( 11.89 sec) H2O-sos-mp2-lr.inp -16.861066997407892 OK ( 11.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sos-mp2-lr (8 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-1 (24 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.36 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 24.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-corr_dipm (5 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-2 (25 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260627 OK ( 7.14 sec) H2O-mp2-gpw-lr.inp -16.964068900720939 OK ( 5.64 sec) H2O-ri-mp2-lr.inp -16.861821881789247 OK ( 9.05 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036546 OK ( 16.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-lr (10 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-3 (26 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556690 OK ( 9.38 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022138 OK ( 5.36 sec) H2O-rpa-axk-lr.inp -16.840956522834020 OK ( 17.86 sec) H2O-rpa-cubic-lr.inp -16.867724875646566 OK ( 11.62 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756796 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rpa-lr (9 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-4 (27 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-negf li_chain.inp - OK ( 54.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-negf (13 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-5 (28 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 63.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-negf-fft (14 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-debug (29 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405791158 OK ( 34.51 sec) RPA_AXK_H2O_svd.inp -17.230359322892269 OK ( 32.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa-axk (15 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-strong (30 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.68 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.52 sec) H2O-32-xtb-ls-3.inp -92.315985244652239 OK ( 0.59 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.80 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.80 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.78 sec) H2O-32-xtb-ls-7.inp -92.315984880279302 OK ( 0.77 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.83 sec) H2O-xtb-tc2-1.inp -92.315984177511965 OK ( 0.85 sec) H2O-xtb-tc2-2.inp -92.315984177511268 OK ( 0.78 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.43 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.50 sec) h2o_vib.inp 1465.675518 OK ( 3.97 sec) tmol.inp -41.908538858132424 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-4 (27 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-5 (31 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.85 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 3.40 sec) H2O-field.inp - OK ( 8.04 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.01 sec) HF-field.inp -5.62817044142138 OK ( 2.16 sec) HF-field-gopt.inp -5.66007154659989 OK ( 0.89 sec) HF-field-debug.inp - OK ( 12.77 sec) HF-dfilter-debug.inp - OK ( 6.34 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.45 sec) HF-dfield.inp -5.66099020966660 OK ( 0.82 sec) HF-dfield-debug.inp - OK ( 6.59 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248284741 OK ( 1.26 sec) HF-loc-field-debug.inp - OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-2 (25 of 263) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Pimd/regtest-1 (32 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.22 sec) h2o_rtp.inp -5.76549019124211 OK ( 7.73 sec) h2o_emd.inp -5.76683221354590 OK ( 3.54 sec) si8_wan.inp -14.36403406802527 OK ( 2.44 sec) si_kp.inp -14.75266668155247 OK ( 4.59 sec) tmol.inp -41.90853885813244 OK ( 0.71 sec) ch2o.inp -7.84456570305607 OK ( 0.17 sec) ch2o_print.inp -7.84456570305607 OK ( 0.26 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.26 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.76 sec) ch2o_loc.inp -13.55045387785847 OK ( 1.15 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.84 sec) si_print.inp -14.75266668154362 OK ( 2.94 sec) si_band.inp -14.75266668154362 OK ( 3.24 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.28 sec) graphite-stm.inp -7.91352193418837 OK ( 5.10 sec) si_dos.inp -14.75266668154362 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-3 (26 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Pimd/regtest-2 (33 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 8.21 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 9.27 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 9.13 sec) O2-HF-uks.inp 524.866496 OK ( 3.99 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 32.41 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 3.86 sec) Ne-pbc-truncated.inp 919.922795 OK ( 4.90 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 9.25 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 12.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw2x (12 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-grad (34 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 0.93 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 1.86 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 3.72 sec) He2H-cdft-state-2a.inp 1.994632273705 OK ( 3.51 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.73 sec) He2H-mixed-cdft-1.inp -6.84813719613751 OK ( 1.30 sec) He2H-mixed-cdft-2.inp -7.90368524177224 OK ( 1.59 sec) He2H-mixed-cdft-3.inp -5.78009324695564 OK ( 1.05 sec) He2H-mixed-cdft-4.inp -6.73674734071199 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-5 (31 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-2 (35 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 47.63 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 45.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-3 (22 of 263) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-2 (36 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716036 OK ( 12.45 sec) bn.inp -50.599959228811898 OK ( 13.11 sec) BNH2-sheet.inp -13.641848377424100 OK ( 10.96 sec) FH-chain.strong.inp -98.638850796748457 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-strong (30 of 263) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.17 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.35 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.88 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.69 sec) tmol.inp -41.90853885813244 OK ( 0.63 sec) h2.inp -1.03458111733093 OK ( 0.36 sec) h2_kab.inp -0.99816595710837 OK ( 0.39 sec) h2o-md.inp -185.14802701162756 OK ( 13.72 sec) h2o_str.inp -5.76547341028039 OK ( 5.15 sec) h2o-atprop.inp -185.16704903779581 OK ( 13.82 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.19 sec) si_geo.inp -14.55678348978412 OK ( 2.87 sec) si_kp.inp -14.75431646565682 OK ( 32.25 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-1 (24 of 263) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-2 (37 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-3 (38 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.30 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.44 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.33 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.09 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.36 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.41 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.27 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.23 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 31.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-debug (29 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-p-efield (39 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 2.09 sec) He2-cdft-diag-1.inp -4.526329437291668 OK ( 2.85 sec) He2-cdft-diag-2.inp -4.526329530761018 OK ( 3.00 sec) He2-mixed-cdft-diag-1.inp 444.493157682011 OK ( 1.29 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.28 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 1.24 sec) He2-mixed-cdft-diag-5.inp 444.493471275991 OK ( 1.12 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.04 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 0.85 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112643012 OK ( 2.00 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417777649 OK ( 1.79 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790095210 OK ( 1.34 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520542 OK ( 14.99 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492819 OK ( 13.22 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075430223 OK ( 18.06 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178991 OK ( 16.95 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401319 OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-diag (23 of 263) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-stress (40 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212945 OK ( 16.02 sec) helium-pbe-4A.inp -5.08059541400346 OK ( 19.46 sec) helium-pbe-5A.inp -5.08297666386034 OK ( 13.07 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 20.36 sec) furane-pbe-4A.inp -80.83277823390671 OK ( 51.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pod (19 of 263) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa (41 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.23 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.59 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.49 sec) H2O-B3LYP-full-restart.inp - OK ( 1.12 sec) CO-PBE0.inp 519.471902 OK ( 7.35 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 13.38 sec) H2O-32-ot_solver.inp 500.422869 OK ( 21.04 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.03 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.64 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 3.53 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.23 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.55 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 20.94 sec) CH3-PBE-uks.inp 265.243341 OK ( 17.03 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.50 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-xastdp (11 of 263) done in 131.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 12.23 sec) h2o_polar.inp 0.164538039002E+02 OK ( 18.46 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.72 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 11.97 sec) h2o_gga.inp 0.163373158129E+02 OK ( 35.28 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 38.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-1 (20 of 263) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kg (42 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ec (43 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918434 OK ( 6.97 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918432 OK ( 8.99 sec) CH3-BP-CAUCHY.inp -7.34857884918434 OK ( 9.95 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959368 OK ( 5.81 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 14.18 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 3.77 sec) O2-triplet-ADMMS.inp -31.32005439236656 OK ( 27.30 sec) MD-1.inp -8.05212222518145 OK ( 20.02 sec) H2-geo-ALL.inp -1.15560300364635 OK ( 15.80 sec) MD-2-ALL.inp -8.05318571883494 OK ( 14.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-gapw (6 of 263) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-4 (44 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 34.48 sec) ice.inp -46.31849039724643 OK ( 11.99 sec) ice2.inp -46.30633640910420 OK ( 29.56 sec) Ru_geo.inp -7.01246011343779 OK ( 19.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/xTB/regtest-5 (28 of 263) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-8 (45 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 12.72 sec) ch2o_t2.inp 0.241502E+00 OK ( 19.54 sec) ch2o_t3.inp 0.182932E+00 OK ( 10.18 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-3 (38 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-3 (46 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331257129E+02 OK ( 45.12 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 40.94 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 17.52 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 52.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-debug-2 (21 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-3 (47 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 7.46 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 6.66 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 9.48 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 6.88 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 9.85 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 9.36 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 8.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-2 (37 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-5 (48 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545764968E-01 OK ( 6.23 sec) H2O_stress_numdiag_mme.inp 7.69448734969E-02 OK ( 9.75 sec) H2_stress_num.inp -3.92969741682E+00 OK ( 16.76 sec) H2_stress_num_mme.inp -1.10026731232E+00 OK ( 10.25 sec) CH3_stress_an.inp 1.66383005775E+01 OK ( 15.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-stress (40 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx (49 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 12.49 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110223 OK ( 15.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-3 (47 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-2 (50 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 1.23 sec) H2_H2O_ec.inp -18.464108628179218 OK ( 2.76 sec) H2_H2O_ecprim.inp -18.407102543305907 OK ( 2.49 sec) 2H2O_ecmao.inp -34.083890171069775 OK ( 11.20 sec) 2H2O_ecmao2.inp -34.502439004055510 OK ( 35.19 sec) H2O_ec.inp -17.262953794247274 OK ( 1.80 sec) HF_ec_dipole.inp -24.891706036834915 OK ( 5.52 sec) HF_ec_field.inp -24.890870603139014 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ec (43 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-7-1 (51 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159452746 OK ( 12.92 sec) H2O_grad_gpw.inp -16.990049377862455 OK ( 14.09 sec) H2_H2_no_freeHFX.inp -2.307711033963868 OK ( 8.51 sec) O2_dyn.inp -31.519148246527713 OK ( 9.69 sec) O2_dyn_mme.inp 0.50585576 OK ( 14.40 sec) CH_dyn_screen.inp -5.700371305303688 OK ( 10.18 sec) MOM_MP2_geoopt.inp -13.969021572300470 OK ( 11.66 sec) H2O_MD_mme.inp -17.056807611801176 OK ( 18.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-grad (34 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mom-2 (52 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 0.97 sec) H2O-sl.inp -16.68704759379970 OK ( 1.82 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.30 sec) H2O-lsd-sl.inp -16.68704759379969 OK ( 1.86 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.24 sec) H2O-lsd-sl_ic.inp -16.68704759379969 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-2 (50 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw (53 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385554264 OK ( 14.85 sec) H2O_H2_pbe_mp2.inp -18.317851247004601 OK ( 21.23 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814998 OK ( 8.04 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932654 OK ( 57.63 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711900 OK ( 8.34 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558168 OK ( 7.86 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 14.28 sec) H2O_H2_pbe_grid.inp -18.324624975505376 OK ( 13.72 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387276 OK ( 6.60 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378196 OK ( 5.59 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.28 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765576 OK ( 21.73 sec) H2O_H2_pbe_FAB.inp -18.382658543409381 OK ( 20.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-embed (18 of 263) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rel (54 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375806 OK ( 8.40 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243863 OK ( 7.56 sec) RI_RPA_CH3.inp -7.415612316029154 OK ( 10.48 sec) RI_RPA_H2O_SYRK.inp -17.145691221375802 OK ( 8.14 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 3.61 sec) RI_RPA_H2O_minimax.inp -17.145691263471015 OK ( 8.46 sec) RI_RPA_H2O_PBE0.inp -17.122863632433315 OK ( 9.74 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055344 OK ( 11.83 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747185 OK ( 4.06 sec) RI_RPA_H2O_svd.inp -17.145632690184616 OK ( 8.55 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844883 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-rpa (41 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-qps (55 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kg H2_MD.inp -3.154884554873053 OK ( 14.01 sec) H2_MD-2.inp -3.154886949216950 OK ( 10.53 sec) H2_MD-3.inp -2.128219669695689 OK ( 7.73 sec) H2-libxc.inp -3.045353063882916 OK ( 0.70 sec) H2-libxc-ot.inp -3.045353063674077 OK ( 2.45 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.24 sec) geo-phase-1.inp -2.229629395285812 OK ( 16.81 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444313 OK ( 0.89 sec) H2_KG-2.inp -3.226998197793491 OK ( 3.54 sec) H2_H2O-xcLC.inp -18.143825548681090 OK ( 1.26 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 1.19 sec) H2_H2O-xcPW86.inp -18.143043341041931 OK ( 1.25 sec) H2_H2O-xcPW91.inp -18.142668217740304 OK ( 1.25 sec) H2_H2O-xcT92.inp -18.143724635395206 OK ( 1.14 sec) H2_H2O_ks.inp -18.130229623675483 OK ( 2.58 sec) H2_H2O_lsks.inp -18.130225855669273 OK ( 2.27 sec) H2-none.inp -3.359679796251057 OK ( 1.79 sec) H2_H2O-vdW.inp -18.149003391709474 OK ( 1.10 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.83 sec) H2_H2O-kglri.inp -18.315742942117744 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kg (42 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-1 (56 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154572 OK ( 8.85 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581146 OK ( 7.58 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868141 OK ( 10.21 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290688 OK ( 8.38 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959955 OK ( 10.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mom-2 (52 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-1 (57 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408371 OK ( 12.67 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 16.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-1 (56 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-3 (58 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564012 OK ( 3.73 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855248 OK ( 4.40 sec) evGW_H2O_PBE.inp -17.052437673836284 OK ( 4.19 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859586155 OK ( 7.33 sec) evGW_OH_PBE.inp -16.414920515696387 OK ( 6.77 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185050175 OK ( 3.47 sec) G0W0_H2O_PBE_periodic.inp -17.144843116448946 OK ( 8.50 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.16 sec) evGW_OH_PBE_svd.inp -16.452864482327357 OK ( 6.64 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671064094 OK ( 3.50 sec) scGW0_H2O_PBE.inp -17.118441200805243 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw (53 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-slab (59 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860862 OK ( 2.23 sec) H2O-field-gopt-lsd.inp -16.84348812829927 OK ( 4.46 sec) H2O-field.inp -15.90320150373305 OK ( 0.65 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 1.19 sec) HF-field.inp -24.70767796237140 OK ( 5.41 sec) HF-field-gopt.inp -24.70292863028859 OK ( 15.83 sec) HF-field-debug.inp - OK ( 27.49 sec) HF-dfilter-debug.inp - OK ( 16.38 sec) HF-dfield-gopt.inp -24.70417205608761 OK ( 11.33 sec) HF-dfield.inp -24.70404339826445 OK ( 6.39 sec) HF-dfield-debug.inp - OK ( 25.41 sec) HF-loc-field.inp -24.70412191165767 OK ( 5.98 sec) HF-loc-field-gopt.inp -24.72100063320885 OK ( 17.98 sec) HF-loc-field-debug.inp - OK ( 14.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-p-efield (39 of 263) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-pseudo (60 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328601 OK ( 1.28 sec) H2O_pao_exp.inp -17.202700832967729 OK ( 8.42 sec) H2O_pao_fock.inp -17.202700809208118 OK ( 16.89 sec) H2O_pao_rotinv.inp -17.202692127003829 OK ( 36.27 sec) H2O_pao_eq_prim.inp -17.202700829854233 OK ( 0.79 sec) H2O_pao_gth.inp -17.202684748186314 OK ( 19.89 sec) H2O_pao_exp_cluster.inp -17.202700830166606 OK ( 0.83 sec) H2O_pao_exp_cluster_sp.inp -17.202700461829885 OK ( 0.72 sec) H2O_pao_exp_sp.inp -17.202700725703064 OK ( 0.78 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.41 sec) H2O_pao_exp_hybrid.inp -17.202700830086549 OK ( 3.69 sec) H2O_pao_fock_hybrid.inp -17.202700806800983 OK ( 5.69 sec) H2O_pao_rotinv_hybrid.inp -17.202694072142847 OK ( 15.66 sec) H2O_pao_gth_hybrid.inp -17.202681595947013 OK ( 2.41 sec) H2O_ref2.inp -17.202822380855970 OK ( 1.55 sec) H2O_pao_rotinv_restart.inp -17.202811347307041 OK ( 1.58 sec) H2O_pao_check_grad.inp - OK ( 10.11 sec) H2O_pao_mixing.inp -17.204697953018201 OK ( 13.50 sec) H2O_pao_minimal.inp -17.140031230471113 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-2 (36 of 263) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-scc (61 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.40 sec) hcn_ts_r.inp 0.0841824083 OK ( 3.94 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.91 sec) hcn_ts_fix_e.inp -0.0641023921 OK ( 8.88 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.51 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.65 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.78 sec) hcn_md.inp -16.50121471895429 OK ( 5.45 sec) hcn_meta_coord.inp -16.65113632013797 OK ( 5.63 sec) hcn_meta_chaincoord.inp -16.64019903493612 OK ( 6.18 sec) hcn_meta_chaincoord_kind.inp -16.64019903493591 OK ( 5.88 sec) H2O_meta_pop.inp -17.15519746260329 OK ( 6.27 sec) H2O_meta_langevin.inp -17.16840574228588 OK ( 7.28 sec) Au13ico_mtd.inp -433.32355790138098 OK ( 14.77 sec) Au12_rmsd_AB_mtd.inp -397.79481882173087 OK ( 9.68 sec) Au12_rmsd_A_mtd.inp -397.77606915972012 OK ( 9.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-3 (46 of 263) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-scc-2 (62 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-3 cc1.inp -45.38964266770486 OK ( 34.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-3 (58 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-debug (63 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.27 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.33 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.40 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-debug (63 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-3 (64 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 4.39 sec) si8_kerker.inp -31.15224294859110 OK ( 4.40 sec) si8_pulay.inp -31.16058546019703 OK ( 4.88 sec) si8_broy.inp -31.14863007620930 OK ( 5.13 sec) si8_pulay_md.inp -31.16148751713605 OK ( 17.07 sec) si8_pulay_skip.inp -31.16145405092683 OK ( 7.75 sec) si8_pulay_reduce.inp -31.16058546019701 OK ( 4.51 sec) si8_pulay_restore.inp -31.16058546019665 OK ( 4.73 sec) si8_pulay_inverse.inp -31.16058546019672 OK ( 4.71 sec) si8_pulay_inv_dbcsr.inp -31.16058546019493 OK ( 4.97 sec) si8_pulay_off.inp -33.01431207828102 OK ( 3.99 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986716 OK ( 4.39 sec) si8_pulay_mocubes.inp -31.16058546019705 OK ( 4.25 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 4.97 sec) si7c_kerker_test4_nopmix.inp -32.96309487122823 OK ( 4.45 sec) si7c_pulay_gapw.inp -32.83710556026507 OK ( 7.47 sec) si7c_broy_gapw.inp -32.76991775845794 OK ( 6.73 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208414 OK ( 7.59 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738997 OK ( 1.30 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873953 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-5 (48 of 263) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot (65 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rel h2o-1.inp -75.93975427734919 OK ( 5.47 sec) h2o-2.inp -75.93978939364986 OK ( 5.14 sec) h2o-3.inp -75.94409355294039 OK ( 17.13 sec) h2o-4.inp -75.95928403991562 OK ( 19.38 sec) h2o-5.inp -75.51398967142083 OK ( 17.31 sec) Hg_rel.inp -19596.66535603873854 OK ( 22.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rel (54 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-1 (66 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.58 sec) si8_broy_stm.inp -30.92831595126394 OK ( 4.55 sec) si8_broy_wc.inp 1902.3459291372 OK ( 2.91 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 3.31 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.19 sec) si8_broy_dav_t300.inp -30.97124289408117 OK ( 4.88 sec) si8_broy_dav_t300_r.inp -31.06536104796954 OK ( 7.39 sec) si8_broy_dav_t5000_r.inp -31.15851464172999 OK ( 4.59 sec) si8_broy_dav_t300_lsd.inp -30.97300207097208 OK ( 7.71 sec) si8_broy_std_md.inp -31.06548770703433 OK ( 10.56 sec) si8_broy_dav_md.inp -31.07283550686846 OK ( 9.93 sec) si8_broy_davsparse_md.inp -31.06607603274000 OK ( 10.40 sec) si8_broy_ch.inp -30.95911274385508 OK ( 9.69 sec) mao_1.inp -34.30168601758675 OK ( 11.88 sec) mao_2.inp -34.30168601758678 OK ( 10.45 sec) mao_3.inp -34.30168601758679 OK ( 11.48 sec) mao_4.inp -16.76483187199738 OK ( 10.95 sec) mao_5.inp -17.15424637321078 OK ( 2.79 sec) local_energy.inp -34.30165995965522 OK ( 4.07 sec) local_stress.inp -31.06560242697201 OK ( 13.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-8 (45 of 263) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-1 (67 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 1.06 sec) H2O-6.inp -17.14603641519600 OK ( 0.47 sec) H2-geo-1.inp -0.58531808518205 OK ( 0.64 sec) H2-geo-2.inp -1.12365243716355 OK ( 2.52 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.37 sec) H2-geo-4.inp -1.09108573600832 OK ( 5.17 sec) H2-geo-5.inp -1.15154865140325 OK ( 14.96 sec) Cu.inp -64.51883502594868 OK ( 1.09 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.27 sec) H2O-debug-2.inp -16.00183627257294 OK ( 1.20 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.58 sec) H2O-debug-4.inp -15.74262975093200 OK ( 0.74 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.73 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 12.75 sec) H2O-debug-7.inp -34.01122049555202 OK ( 11.13 sec) C2H4-meta.inp -14.34735860769571 OK ( 1.02 sec) test-pdb.inp -115.77996962551740 OK ( 2.83 sec) H2O+SC.inp - OK ( 1.90 sec) spin_restraint.inp -4.63868802467319 OK ( 2.69 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.32 sec) H2O-meta_hydro.inp -77.65379785769125 OK ( 4.11 sec) H2O-7.inp -17.14737299451033 OK ( 1.57 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 1.27 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 1.29 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 1.05 sec) NO2-EFG-1.inp 0.2895206349757053E+00 OK ( 0.93 sec) H2O-8.inp -16.99998002341155 OK ( 1.13 sec) H2O-9.inp -17.16151288984313 OK ( 5.51 sec) H.inp -0.40345508311902 OK ( 0.91 sec) basis_none_1.inp -17.10569678759872 OK ( 12.98 sec) basis_none_2.inp -17.11076726695865 OK ( 11.14 sec) cell-1.inp -21.0495583581 OK ( 0.96 sec) cell-2.inp -21.0496558677 OK ( 0.82 sec) He3_multi_ddapc.inp -7.33496693636183 OK ( 1.49 sec) N.inp -9.66927782045864 OK ( 0.75 sec) N_notfixedMM.inp -9.66080047890017 OK ( 0.56 sec) h2o-otdiag.inp -17.09951347030458 OK ( 2.43 sec) h2o-diag.inp -16.10105776251674 OK ( 0.41 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.87 sec) h2o-otdiag-lsd.inp -12.43939517338345 OK ( 2.29 sec) H2O-extpot.inp -17.140002715568343 OK ( 5.23 sec) H-extpot.inp 0.367583149161672 OK ( 2.28 sec) H2O-analytic_vee.inp -17.165089831921065 OK ( 7.53 sec) H2O-read_cube.inp -17.165069594404716 OK ( 2.35 sec) 2H2O_meta_welltemp.inp -34.16302155139737 OK ( 2.88 sec) ND3_meta_welltemp.inp -11.80921591725146 OK ( 1.41 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-4 (44 of 263) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-3 (68 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 35.83 sec) Ar_2.inp -1055.79170847233286 OK ( 2.99 sec) Ar_3.inp -1055.30526447111311 OK ( 2.67 sec) Al_1_4.inp -8.27931596571901 OK ( 23.78 sec) H_sym.inp - OK ( 1.15 sec) cc1.inp -45.64761389790372 OK ( 29.60 sec) cc2.inp -46.03625569798420 OK ( 31.80 sec) C_bs.inp -11.26359819446581 OK ( 2.46 sec) C_band1.inp -45.08915810850814 OK ( 10.85 sec) C_band2.inp -45.08915810850814 OK ( 9.97 sec) C_band3.inp -45.08903830921195 OK ( 15.05 sec) ccn1.inp 12.8455 OK ( 9.28 sec) ccn2.inp 12.8456 OK ( 13.20 sec) ccn3.inp 3.7586 OK ( 4.41 sec) ccn4.inp 3.7586 OK ( 7.83 sec) cc2_lri.inp -55.63725190769041 OK ( 19.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-2 (35 of 263) done in 232.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-3 (69 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089184 OK ( 1.71 sec) H2O-hfx-2.inp -75.88215405089186 OK ( 1.82 sec) H2O-hfx-3.inp -75.90339016479525 OK ( 1.74 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.21 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.98 sec) H2O_pw.inp -3.7204188635 OK ( 4.18 sec) H2O_pw_a.inp -3.7270114713 OK ( 4.26 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.46 sec) 4H2O-disk.inp -301.75610704463014 OK ( 6.21 sec) 4H2O-mix-disk-ram.inp -301.75610704462929 OK ( 6.13 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462929 OK ( 14.83 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.31 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.67 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.07 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.19 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.71 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.75 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 5.55 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.06 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx (49 of 263) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-opt (70 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083891067 OK ( 8.87 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083377860 OK ( 26.89 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.71 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 4.04 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 28.84 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257194 OK ( 38.08 sec) O2-triplett-ADMMS.inp -31.21968910694881 OK ( 7.10 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-qps (55 of 263) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-block (71 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 44.05 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 46.40 sec) w512_pint_nose.inp 9.5780711530209199 OK ( 2.60 sec) w512_pint_gle.inp -3.5646497002022088 OK ( 3.61 sec) w512_pint_pile.inp 3.1079980573535781 OK ( 5.80 sec) w512_pint_piglet.inp 218.99114652708639 OK ( 33.54 sec) w512_pint_qtb_fp0.inp 3.1097152626528342 OK ( 5.04 sec) w512_pint_qtb_fp1.inp 3.1102704018035707 OK ( 6.34 sec) w512_pint_qtb_fp1-1.restart 3.1548759203859582 OK ( 6.20 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.64 sec) he32_density.inp -2.1415575929544192E-005 OK ( 4.59 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 28.00 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 8.84 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 26.41 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 26.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Pimd/regtest-2 (33 of 263) done in 272.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ls-rtp (72 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.56 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.54 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.05 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.31 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.64 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.42 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.57 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.60 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.09 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.44 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.41 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.10 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.18 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.96 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.06 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.01 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.41 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.36 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.82 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.52 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.70 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.82 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.86 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.56 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.49 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.41 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.48 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.27 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.15 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.53 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.53 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.78 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.30 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.54 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.41 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.29 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.60 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.83 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.12 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.33 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.84 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.09 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.94 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.10 sec) UO2-4x4x4-core-shell-debug.inp 0.000013618910 OK ( 2.09 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.18 sec) UO2-4x4x4-autofit.inp -948.240950200156476 OK ( 1.28 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.39 sec) UO2-2x2x2-coord-0.inp -77.461096471996342 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.22 sec) UO2-2x2x2-coord-2.inp -77.461096471996441 OK ( 0.22 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-7-1 (51 of 263) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest-force-mixing (73 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 21.42 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 18.65 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 19.42 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 21.30 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 20.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-slab (59 of 263) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-xc (74 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227495 OK ( 11.80 sec) C-HF-q4-semi.inp 7.4532330545 OK ( 8.82 sec) C-rsPBE-q4-semi.inp 7.3738760096 OK ( 8.75 sec) C-rsPBE-q4-num.inp 7.3738759440 OK ( 3.56 sec) C-rsPBE-q4-num-herm.inp 7.3738759918 OK ( 2.52 sec) H-B3LYP-q1.inp 2.5428633749 OK ( 10.60 sec) O-B97-q6.inp 30.4819188211 OK ( 9.27 sec) O-PBE0-q6.inp 2038.8601536351 OK ( 6.32 sec) O_KG.inp 0.9385716531E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.32 sec) C_nlcc_3.inp 21.5235579441 OK ( 5.46 sec) C_nlcc_4.inp 1463.2273467464 OK ( 17.65 sec) upf1.inp -5.352864657647 OK ( 0.41 sec) upf2.inp -5.363886120382 OK ( 0.52 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.21 sec) C_grb.inp -5.360945665362 OK ( 0.57 sec) C_grb2.inp -5.360945665362 OK ( 0.43 sec) Li_NLCC.inp 0.5527955347 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-pseudo (60 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-wfn-fitting (75 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.20 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.31 sec) h2o_pint_qs_nve.inp -17.137404051037009 OK ( 9.89 sec) h2o_pint_qs_nose.inp -17.129537082566614 OK ( 9.89 sec) h2o_pint_qs_nose_restart.inp -17.129536882619824 OK ( 8.90 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.18 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.18 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.21 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.17 sec) he32_only.inp -2.1415575929544192E-005 OK ( 46.84 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 50.75 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 49.75 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 52.75 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 48.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Pimd/regtest-1 (32 of 263) done in 315.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt (76 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672480 OK ( 35.61 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 24.60 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 12.54 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 14.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-1 (67 of 263) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-stda (77 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 3.92 sec) wfn_mix_1.inp -16.04727317021811 OK ( 1.97 sec) wfn_mix_2.inp -17.19408422718476 OK ( 7.83 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 5.07 sec) wfn_mix_loc-1.inp -16.86459883779042 OK ( 2.55 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 5.35 sec) wfn_mix_loc_mark-1.inp -16.75084004876545 OK ( 1.97 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.26 sec) H2O-delta-01.inp -16.81088193411482 OK ( 12.33 sec) H2O-delta-02.inp -17.17819891050897 OK ( 6.11 sec) H2O-delta-03.inp -16.81088185881683 OK ( 11.89 sec) H2O-delta-04.inp -17.17819854564582 OK ( 5.26 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.54 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-3 (68 of 263) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-libxc (78 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.69 sec) NO2_lsd.inp -41.80953286582679 OK ( 2.16 sec) Ar-2.inp -21.04944231395037 OK ( 0.70 sec) Ar-3.inp -21.04610871679217 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 3.20 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 6.99 sec) Ar-4.inp -21.02354170107168 OK ( 1.15 sec) Ar-5.inp -20.99356122927982 OK ( 0.55 sec) pyridine.inp -57.88808976772960 OK ( 1.65 sec) Ar-12.inp -20.98454527375588 OK ( 0.15 sec) Ar-6.inp -63.10192148105102 OK ( 0.42 sec) Ar-7.inp -63.10192148105121 OK ( 0.40 sec) Ar-8.inp -63.10192148105122 OK ( 0.40 sec) Ar-9.inp -63.29915444324043 OK ( 0.76 sec) Ar-10.inp -63.29916456439260 OK ( 0.55 sec) Ar-11.inp -63.29916456439259 OK ( 0.58 sec) Ar-13.inp -21.19887770475323 OK ( 1.40 sec) K2.inp -0.37652979317666 OK ( 1.34 sec) H2.inp -1.06345574964566 OK ( 0.29 sec) H2O-geoopt.inp -17.15265559026890 OK ( 1.60 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.70 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.58 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.49 sec) H2-inpp.inp - OK ( 0.40 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.51 sec) core_pp_1.inp -17.06757316686468 OK ( 0.29 sec) core_pp_2.inp -16.52445511182569 OK ( 0.42 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.58 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.32 sec) H2O-none.inp -17.64549062000244 OK ( 0.23 sec) H2O-noheader.inp -17.64549062000244 OK ( 0.18 sec) h4.t1.inp -2.09271001057910 OK ( 0.37 sec) h4.t2.inp -1.16908577343932 OK ( 0.47 sec) h4.t3.inp -2.02728809228925 OK ( 0.49 sec) h4.t4.inp 2.20545334174383 OK ( 0.51 sec) h4.t5.inp -2.09271001057910 OK ( 0.40 sec) h2.t1.inp -1.13667556232086 OK ( 4.40 sec) h2.t2.inp -1.13667556232085 OK ( 4.19 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 20.12 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.68 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.85 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.64 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.70 sec) Ne_debug.inp -34.33457110264357 OK ( 2.42 sec) ghost_md.inp 0.00000000000000 OK ( 2.51 sec) hf.inp -19.51410572386019 OK ( 0.26 sec) He_PBE.inp -1.14398524502662 OK ( 0.91 sec) h2q.inp -0.76162210587787 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-1 (66 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-2 (79 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.84 sec) base2.inp -4.08611630192434 OK ( 3.88 sec) base3.inp -4.08519715577319 OK ( 7.40 sec) str1.inp -4.08612900850098 OK ( 8.47 sec) str2.inp -32.67544573650540 OK ( 46.59 sec) str3.inp -4.08521550626913 OK ( 42.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-scc-2 (62 of 263) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-1 (80 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot C2H4-init.inp -12.67942273926147 OK ( 0.43 sec) C2H4.inp -13.40449179131764 OK ( 2.11 sec) He2_ddapc_constraint.inp -5.12409717641071 OK ( 2.20 sec) He2_ddapc_constraint-2.inp -45.93915519176366 OK ( 2.52 sec) He2_ddapc_constraint-3.inp -6.83736408110438 OK ( 2.70 sec) He2_none.inp -5.14307655580263 OK ( 1.22 sec) He2_none_full_all.inp -5.14633419448986 OK ( 2.47 sec) He2_none_full_single.inp -5.14635296460522 OK ( 2.33 sec) He2_none_full_inverse.inp -5.14635321479452 OK ( 2.10 sec) He2_lumos.inp - OK ( 6.81 sec) H2O-geo-ot-evals.inp -16.79779859561350 OK ( 1.07 sec) H2O-geo-ot-mols.inp -33.56384349082617 OK ( 2.16 sec) H2O-geo-ot-pdos.inp -17.11010057083353 OK ( 3.68 sec) H2O-geo-pdos.inp -17.11090886162140 OK ( 2.90 sec) H2O-geo-pdos_comp.inp -17.11090886166289 OK ( 4.22 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083342 OK ( 5.95 sec) H2O-geo-pdos_comp_list.inp -17.11090886166306 OK ( 5.63 sec) H2O-geo-ot-lumo-all.inp -17.08951226957494 OK ( 3.62 sec) sic_ddapc_rt.inp -13.49756236388948 OK ( 1.07 sec) He2_ddapc_constraint-4.inp -5.11306984458318 OK ( 2.27 sec) H2-BECKE-MD.inp -1.22343353229863 OK ( 10.37 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 6.36 sec) sic_energy.inp -16.68885651353139 OK ( 0.53 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.52 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.26 sec) He_a_xz.inp -2.79892418663802 OK ( 0.23 sec) He_a_yz.inp -2.79892418663802 OK ( 0.24 sec) He_a_xy.inp -2.79892418663802 OK ( 0.21 sec) He_a_x.inp -2.79892988624923 OK ( 0.26 sec) He_a_y.inp -2.79892988624923 OK ( 0.27 sec) He_a_z.inp -2.79892988624923 OK ( 0.19 sec) H2O-geo-dos-1.inp -17.11090886164513 OK ( 3.07 sec) H2O-geo-dos-2.inp -17.11090886164519 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot (65 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-2 (81 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.83 sec) H+.TI.inp 0.01842623370778 OK ( 0.77 sec) He2H-.inp -0.64219584509867 OK ( 0.52 sec) H+-bloechl.inp 0.01842328533407 OK ( 0.45 sec) He2H-bloechl-md.inp -0.53855807719340 OK ( 0.87 sec) He2H-bloechl.inp -0.33998448719736 OK ( 0.41 sec) H2O-bloechl.inp -17.15579833529078 OK ( 2.78 sec) H2O-bloechl-Spl.inp -17.15578542650818 OK ( 2.84 sec) H2O-bloechl-restraint.inp -17.14839328267202 OK ( 3.44 sec) CN.inp 0.751382 OK ( 0.52 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 2.36 sec) 2H2O_bsse.inp -0.000221 OK ( 1.44 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.02 sec) 3H2O_bsse.inp -1.271011 OK ( 2.79 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.64 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.26 sec) H2O-langevin-1.inp -17.14549194468278 OK ( 1.09 sec) H2O-langevin-2.inp -17.14566019286750 OK ( 0.74 sec) H2O-ref-1.inp -17.14023455320291 OK ( 1.33 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.74 sec) H2O-ata.inp -17.14619644944920 OK ( 0.73 sec) CN-lowdin.inp 1.000000 OK ( 0.47 sec) H-ROKS.inp -0.47437344093798 OK ( 0.67 sec) N-ROKS.inp -9.72861898224378 OK ( 0.75 sec) O2-ROKS.inp -31.86289250218330 OK ( 2.66 sec) H+solv1.inp -0.10460403923651 OK ( 2.04 sec) H2O-solv.inp -14.76967241543179 OK ( 1.74 sec) H2O-solv2.inp -14.76967241543179 OK ( 1.91 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.51 sec) dynamics.inp -15.53408184294520 OK ( 0.46 sec) CH3OH.inp - OK ( 0.51 sec) rsgrid-dist-2.inp -17.15330028606839 OK ( 1.96 sec) rsgrid-dist-3.inp -16.47649111001130 OK ( 2.30 sec) dynamics-2.inp -17.19699427513601 OK ( 2.59 sec) ghost_overlap.inp -17.10554013359479 OK ( 1.75 sec) ghost_overlap_vdw.inp -17.10561530430209 OK ( 1.59 sec) NO2-mulliken.inp 1.000000 OK ( 2.60 sec) NO2-lowdin.inp 1.000000 OK ( 2.63 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053483 OK ( 0.77 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242789 OK ( 6.21 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577837 OK ( 13.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-3 (64 of 263) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-12 (82 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 12.08 sec) H2-block-02.inp -5.92585104418979 OK ( 10.15 sec) H2-block-03.inp -5.92585104418980 OK ( 11.20 sec) H2-block-04.inp -5.92585104418980 OK ( 10.88 sec) H2-block-05.inp -6.05772455352326 OK ( 3.16 sec) H2-block-06.inp -5.79943194410651 OK ( 23.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-block (71 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lvlshift (83 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-1 c_1.inp -45.10384660417694 OK ( 10.48 sec) c_2.inp -45.68042106170500 OK ( 19.00 sec) c_3.inp -45.66762356227652 OK ( 11.29 sec) c_4.inp -45.66762356227652 OK ( 10.45 sec) c_5.inp -46.02680478899985 OK ( 7.65 sec) c_6.inp -45.65758013574241 OK ( 7.32 sec) c_gapw.inp -302.06260708591583 OK ( 13.72 sec) c_gapwxc.inp -45.66746891470727 OK ( 11.88 sec) cn_1.inp -49.27303752714328 OK ( 16.28 sec) c_dos.inp -45.65699752126598 OK ( 52.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kp-1 (57 of 263) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-plus_u (84 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.20 sec) ch2o-2.inp -5.75087368892707 OK ( 0.15 sec) ch2o-3.inp -5.75463060809440 OK ( 0.42 sec) H+.inp 0.23499952945092 OK ( 0.80 sec) ch2o-4.inp -5.75087369849485 OK ( 0.42 sec) ch2o-5.inp -5.75463063389099 OK ( 1.09 sec) ch2o.inp -5.75087391751537 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.12 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105759 OK ( 0.06 sec) h2o-1.inp -130.55701160134768 OK ( 3.44 sec) h2o-2.inp -130.54671457542992 OK ( 2.46 sec) h2o-3.inp -130.53135445145830 OK ( 2.85 sec) h2o-4.inp -130.55701202522684 OK ( 3.30 sec) h2o.inp -130.41378131485681 OK ( 1.54 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 2.13 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.20 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.14 sec) h2o-5.inp -130.55701160134768 OK ( 3.94 sec) test-lsd.inp -5.75878702495206 OK ( 0.75 sec) fa_atprop.inp -5.75463073188987 OK ( 0.21 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129319 OK ( 8.70 sec) h2o_md.inp -130.43511524968483 OK ( 5.25 sec) h2o_emd.inp -4.06522754234820 OK ( 2.39 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.98 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.47 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.70 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.89 sec) h2o_disp1.inp -130.41378131485681 OK ( 1.33 sec) h2o_disp2.inp -130.75835613183955 OK ( 1.31 sec) h2o_disp3.inp -130.76542984866674 OK ( 6.95 sec) h2o-6.inp -131.25337252595793 OK ( 5.97 sec) h2o-7.inp -131.26536755467666 OK ( 8.78 sec) h2o-atprop1.inp -130.77763634728407 OK ( 8.85 sec) h2o-atprop2.inp -131.68099550861822 OK ( 10.39 sec) h2o-atprop3.inp -131.33465894123006 OK ( 7.21 sec) c_kp1.inp -13.76936383448729 OK ( 6.89 sec) c_kp2.inp -13.76786043591555 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-scc (61 of 263) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-3 (85 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903419 OK ( 5.79 sec) argon06.inp -85.18920856558580 OK ( 3.03 sec) argon07.inp -85.02497817793908 OK ( 8.28 sec) argon08.inp -85.02306261372610 OK ( 7.55 sec) argon09.inp -85.02787775598838 OK ( 4.29 sec) argon10.inp -85.02786470427141 OK ( 3.96 sec) argon11.inp -84.67837136855083 OK ( 7.49 sec) argon12.inp -84.67843111945416 OK ( 10.11 sec) argon13.inp -84.81673425603496 OK ( 5.10 sec) argon14.inp -84.69943317947229 OK ( 3.14 sec) argon-beef.inp -42.46387625350557 OK ( 11.50 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.36 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.09 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.65 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-3 (69 of 263) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-4 (86 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.46 sec) geo_opt_cg_2pnt.inp -35.282422123859739 OK ( 0.45 sec) geo_opt_cg_fit.inp -35.282422125840036 OK ( 1.12 sec) geo_opt_cg_gold.inp -35.282422125930886 OK ( 1.00 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.33 sec) cell_opt_direct_bfgs.inp -35.644084205321612 OK ( 0.82 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340718 OK ( 1.05 sec) cell_opt_direct_cg_gold.inp -35.644084195146881 OK ( 2.62 sec) cell_opt_direct_lbfgs.inp -35.644084204213165 OK ( 0.50 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653699 OK ( 3.11 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152107709 OK ( 1.97 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938597 OK ( 4.22 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204084855 OK ( 3.83 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084200125903 OK ( 1.49 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.45 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242171 OK ( 0.59 sec) cs_geo_opt_cg_fit.inp -34.165775838192289 OK ( 1.63 sec) cs_geo_opt_cg_gold.inp -34.165775835825691 OK ( 1.50 sec) cs_geo_opt_lbfgs.inp -34.165775670048255 OK ( 0.26 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.68 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 0.87 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868573880 OK ( 2.52 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212221 OK ( 0.38 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 1.61 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701745217 OK ( 1.08 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859443122 OK ( 2.21 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863737329 OK ( 1.71 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395824730778 OK ( 1.24 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266668 OK ( 0.33 sec) cell_sym_cubic.inp -129.122479140147817 OK ( 2.66 sec) cell_sym_hexagonal.inp -129.052065335161274 OK ( 3.03 sec) cell_sym_monoclinic.inp -129.286370336843561 OK ( 2.89 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702772536 OK ( 2.73 sec) cell_sym_none.inp -129.286370333697505 OK ( 3.05 sec) cell_sym_orthorhombic.inp -129.286369452811726 OK ( 2.33 sec) cell_sym_rhombohedral.inp -129.034371050820624 OK ( 2.07 sec) cell_sym_tetragonal_ab.inp -129.236924502181296 OK ( 2.73 sec) cell_sym_tetragonal_ac.inp -129.221950279038651 OK ( 2.59 sec) cell_sym_tetragonal_bc.inp -129.123186086825882 OK ( 2.10 sec) cell_sym_tetragonal.inp -129.236924495735565 OK ( 2.25 sec) cell_sym_triclinic.inp -129.286370339739364 OK ( 3.00 sec) cell_opt_constraint_none.inp -1210.562919202640160 OK ( 1.44 sec) cell_opt_constraint_xy.inp -1210.460826328187295 OK ( 1.91 sec) cell_opt_constraint_z.inp -1210.524637046931502 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-opt (70 of 263) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-1 (87 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.04 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.83 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.87 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.54 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.13 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.05 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.05 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.10 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.39 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.10 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.47 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt (76 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw-ic-model (88 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw-ic-model (88 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-md (89 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 10.79 sec) 3H2_PBE.inp -0.79527067237614 OK ( 21.26 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 13.39 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 19.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-xc (74 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-1 (90 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055975 OK ( 4.01 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 3.03 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.53 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.58 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.69 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.62 sec) H2O-ls-emd-scf-restart.inp -17.08906866055974 OK ( 1.11 sec) H2O-ls-emd-mcweeny.inp -17.08906866055972 OK ( 3.06 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336600 OK ( 1.18 sec) emd-KG.inp -18.11820168769542 OK ( 2.42 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.92 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.57 sec) H2O-ls-emd-mixing.inp -17.08894042536859 OK ( 6.22 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816873 OK ( 63.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ls-rtp (72 of 263) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-mp2 (91 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.32 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 12.16 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.21 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.24 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.27 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.33 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.04 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.37 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.73 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.55 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.69 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.79 sec) water_xTB.inp 0.185374E+00 OK ( 8.98 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-tddfpt-stda (77 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-2 (92 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 89.27 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 17.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest-force-mixing (73 of 263) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nonortho (93 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071327 OK ( 10.61 sec) CH3-PBE0.inp -7.36936246287976 OK ( 8.06 sec) CH3-PBE0_TC.inp -7.35880126707154 OK ( 19.51 sec) CH4-HSE06.inp -8.07752172778787 OK ( 7.41 sec) CH4-HSE06_2.inp -8.07752172778786 OK ( 7.62 sec) CH4-HSE06_TC_2.inp -8.07752172778786 OK ( 12.87 sec) CH4-rsLDA.inp -8.07876568953596 OK ( 9.55 sec) CH4-PBE0.inp -8.07859057522755 OK ( 6.21 sec) CH4-PBE0_TC.inp -8.06493647354304 OK ( 13.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-wfn-fitting (75 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-4 (94 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887046 OK ( 27.62 sec) H2O_mixed_periodic_planar.inp -17.23057683721702 OK ( 33.91 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 17.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-2 (79 of 263) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest (95 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581155 OK ( 3.79 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470410 OK ( 3.42 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 3.29 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 6.84 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581155 OK ( 3.23 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074744 OK ( 8.59 sec) H2O-hybrid-cam-lda0.inp -76.47215215214958 OK ( 2.86 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.63 sec) H2O-tpssx_libxc.inp -33.88300963208440 OK ( 2.77 sec) diamond_br89_libxc_uks.inp -11.06630465114329 OK ( 16.94 sec) diamond_br89_libxc.inp -11.06581270880639 OK ( 12.18 sec) H2O-tpss_lsd.inp -34.34060245665840 OK ( 8.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-libxc (78 of 263) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-7-2 (96 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.34 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.30 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 0.95 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.34 sec) acn-3.inp - OK ( 0.86 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.19 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.15 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.84 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.49 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.81 sec) test_pair.inp -0.138093943980071 OK ( 0.05 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.73 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.29 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.29 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.15 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.18 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.40 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.47 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.29 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.66 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.60 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.68 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.58 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.44 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.31 sec) interface.inp -0.582242994901E+00 OK ( 0.08 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.75 sec) mfi_geo2.inp 0.0119785072 OK ( 1.18 sec) mfi_geo3.inp 0.0000039863 OK ( 1.83 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.79 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.94 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.91 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.93 sec) argon_opt_cell.inp -0.1961398258 OK ( 6.92 sec) argon_opt_cell_ks.inp -0.1951726924 OK ( 5.23 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.21 sec) Si_tersoff.inp -4.9278652447 OK ( 1.70 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.53 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.58 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.08 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 ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-12 (82 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-uks-1 (97 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314555 OK ( 0.29 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 5.27 sec) H2O-qmmm-gauss-2.inp -16.86188849951836 OK ( 0.81 sec) H2O-qmmm-gauss-3.inp -16.83342020737270 OK ( 1.08 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.62 sec) H2O-qmmm-gauss-5.inp -16.86188849951836 OK ( 0.77 sec) H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 0.78 sec) H2O-qmmm-gauss-7.inp -16.89896479548688 OK ( 0.78 sec) H2O-qmmm-gauss-8.inp -16.87501328403020 OK ( 0.76 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.70 sec) H2O-qmmm-gauss-10.inp -16.76034008277713 OK ( 0.58 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.13 sec) H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 0.80 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 1.90 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.55 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.74 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.94 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.69 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.68 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.20 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.77 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136429 OK ( 16.24 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357935 OK ( 23.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-1 (80 of 263) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-periodic (98 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249671 OK ( 17.08 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 16.88 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 17.61 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782401 OK ( 15.70 sec) si8_lsd_broy_stm.inp -30.92831595126388 OK ( 6.09 sec) si8_lsd_broy_wc_ene.inp 1440.4655686191 OK ( 5.39 sec) si8_lsd_broy_wc.inp 2032.3788468384 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-2 (81 of 263) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-4 (99 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 5.07 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826016 OK ( 3.81 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542258 OK ( 3.92 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826015 OK ( 3.84 sec) MD-1.inp -8.09070010110694 OK ( 16.06 sec) MD-2_OT.inp -8.08815690728342 OK ( 15.60 sec) MD-2_no_OT.inp -8.08817594713202 OK ( 15.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-4 (86 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw (100 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 8.67 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.23 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 8.70 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.21 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 9.14 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.15 sec) c2h2-gpw-restore.inp -12.47387109223784 OK ( 9.11 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lvlshift (83 of 263) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-6 (101 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.11 sec) H2O-rks-otcg.inp 0.00810424619694 OK ( 2.83 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.03 sec) H2O-uks-otcg.inp 0.00708256745378 OK ( 3.62 sec) H2O-rks-diag-mulliken.inp 0.04016461164774 OK ( 2.31 sec) H2O-rks-otcg-mulliken.inp 0.04016161485395 OK ( 3.34 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 2.22 sec) H2O-uks-otcg-mulliken.inp 0.04340807277320 OK ( 3.53 sec) H2O-rks-diag-lowdin.inp 0.03063888608613 OK ( 1.19 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.44 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.44 sec) H2O-uks-otcg-lowdin.inp 0.03279099850974 OK ( 1.70 sec) H2O-rks-u_ramping.inp 0.04016157905765 OK ( 6.45 sec) H2O-uks-u_ramping.inp 0.04016672561785 OK ( 10.72 sec) H2O-rks-u_ramping_reset.inp 0.04016030375177 OK ( 9.04 sec) H2O-uks-u_ramping_reset.inp 0.04016518518622 OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-plus_u (84 of 263) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-1 (102 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 19.29 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 18.13 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 2.96 sec) Ar_spatial_dep_dielec.inp -33.08869360711062 OK ( 11.54 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 35.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-3 (85 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-2-2 (103 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 1.19 sec) H2_pao_exp.inp -1.160920889695268 OK ( 10.76 sec) H2_pao_fock.inp -1.160920879046849 OK ( 9.30 sec) H2_pao_rotinv.inp -1.160920882476118 OK ( 3.29 sec) H2_pao_gth.inp -1.160920853938690 OK ( 6.92 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.64 sec) H2_pao_exp_checkgrad.inp - OK ( 1.51 sec) H2_pao_fock_checkgrad.inp - OK ( 2.84 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.12 sec) H2_pao_gth_checkgrad.inp - OK ( 5.77 sec) H2_pao_fock_checkforces.inp - OK ( 3.64 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.42 sec) H2O_hybrid_ML.inp -17.187378917531206 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-1 (90 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-1 (104 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361421 OK ( 14.03 sec) almo-md-full-x-then-scf.inp -136.986095054990642 OK ( 20.05 sec) almo-md-no-aspc.inp -136.473484272127735 OK ( 7.02 sec) xalmo-scf-md.inp -136.705599283542767 OK ( 13.70 sec) almo-md.inp -136.622582484209261 OK ( 8.44 sec) almo-md-wannier.inp -136.473478973445850 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-md (89 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-1 (105 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-1 Ac.inp -24338.791030113989 OK ( 0.06 sec) Ag.inp -5315.691187428829 OK ( 0.45 sec) Al.inp -242.815232497785 OK ( 0.24 sec) Am.inp -30427.792798441726 OK ( 0.39 sec) Ar.inp -526.694446799816 OK ( 0.18 sec) As.inp -2260.822276847675 OK ( 0.32 sec) At.inp -21838.167125322652 OK ( 0.05 sec) Au.inp -19017.203789898151 OK ( 0.14 sec) Ba.inp -8135.267022793038 OK ( 0.09 sec) Be.inp -12.028666750855 OK ( 0.07 sec) Bi.inp -21538.492056252428 OK ( 0.47 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137125 OK ( 0.19 sec) Br.inp -2573.230344502084 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522540 OK ( 0.03 sec) Ce.inp -7580.953295739566 OK ( 0.21 sec) Cf.inp -32945.088998310624 OK ( 0.10 sec) C.inp -37.800453482378 OK ( 0.21 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855175 OK ( 0.12 sec) Co.inp -1380.064008932945 OK ( 0.18 sec) Cr.inp -1048.280115347610 OK ( 0.23 sec) Cs.inp -7783.852858866965 OK ( 0.38 sec) Cu.inp -1660.947580362261 OK ( 0.44 sec) Dy.inp -12424.359254432280 OK ( 0.30 sec) Er.inp -13365.376348109563 OK ( 0.23 sec) Es.inp -28975.418149043067 OK ( 0.03 sec) Eu.inp -11038.900942216147 OK ( 0.30 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344728 OK ( 0.25 sec) Fr.inp -24256.533496930082 OK ( 0.24 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791556 OK ( 0.20 sec) Ge.inp -2076.605271023540 OK ( 0.46 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084753 OK ( 0.12 sec) Hg.inp -18489.969415112198 OK ( 0.52 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656406 OK ( 0.24 sec) I.inp -6277.337937891352 OK ( 0.03 sec) In.inp -5742.002592064525 OK ( 0.28 sec) Ir.inp -16809.392853649348 OK ( 0.35 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.08 sec) La.inp -8907.178393448130 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558688 OK ( 0.16 sec) Lu.inp -13847.754838320014 OK ( 0.11 sec) Md.inp -32034.920390459061 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.17 sec) Mo.inp -7.280764062212 OK ( 0.06 sec) Na.inp -162.164361900050 OK ( 0.59 sec) Nb.inp -3788.706944734585 OK ( 0.17 sec) Nd.inp -9285.360557295486 OK ( 0.55 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129007 OK ( 0.32 sec) N.inp -54.324392743876 OK ( 0.07 sec) No.inp -32781.062987846883 OK ( 0.10 sec) Np.inp -26324.227023421812 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778888 OK ( 0.21 sec) Pa.inp -25009.637645804287 OK ( 0.21 sec) Pb.inp -19523.620036653585 OK ( 0.41 sec) Pd.inp -4937.941493761918 OK ( 0.43 sec) P.inp -341.025422074612 OK ( 0.74 sec) Pm.inp -9651.249736044902 OK ( 0.25 sec) Po.inp -20670.502303047506 OK ( 0.22 sec) Pr.inp -8895.969300207924 OK ( 0.13 sec) Pt.inp -16995.855824396458 OK ( 0.09 sec) Pu.inp -27028.459891878814 OK ( 0.44 sec) Ra.inp -14723.104398983769 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.38 sec) Re.inp -15779.783125021464 OK ( 0.12 sec) Rh.inp -4682.991529519681 OK ( 0.07 sec) Rn.inp -21819.776384259461 OK ( 0.44 sec) Ru.inp -4438.882360361491 OK ( 0.21 sec) Sb.inp -6310.230407621426 OK ( 0.18 sec) Sc.inp -758.665287388328 OK ( 0.18 sec) Se.inp -2401.120959563849 OK ( 0.25 sec) Si.inp -289.360567005379 OK ( 0.21 sec) S.inp -398.093297681921 OK ( 0.20 sec) Sm.inp -10038.122558654830 OK ( 0.43 sec) Sn.inp -6019.814831869673 OK ( 0.23 sec) Sr.inp -3129.388218546483 OK ( 0.16 sec) Ta.inp -14795.474901677373 OK ( 0.25 sec) Tb.inp -11229.649115708389 OK ( 0.12 sec) Tc.inp -4206.714144398868 OK ( 0.09 sec) Te.inp -6614.277191170444 OK ( 0.34 sec) Th.inp -24362.665311389985 OK ( 0.40 sec) Ti.inp -849.069869775764 OK ( 0.25 sec) Tl.inp -18964.980392422654 OK ( 0.10 sec) Tm.inp -12943.673231341236 OK ( 0.40 sec) U.inp -25598.130377186208 OK ( 0.65 sec) V.inp -941.660675122608 OK ( 0.06 sec) W.inp -15283.018032218459 OK ( 0.20 sec) Xe.inp -5307.534782330837 OK ( 0.19 sec) Yb.inp -13395.794054369175 OK ( 0.12 sec) Y.inp -3333.557345854176 OK ( 0.09 sec) Zn.inp -1699.535304184784 OK ( 0.08 sec) Zr.inp -3536.662607697581 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-1 (87 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-4 (106 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877219 OK ( 11.31 sec) RI_MP2_H2O_MME.inp -17.054236987687037 OK ( 3.50 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839495 OK ( 7.30 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 5.04 sec) opt_basis_O_ext_init.inp -0.09704622634828 OK ( 8.07 sec) opt_basis_O_auto_gen.inp -0.09700205399245 OK ( 10.14 sec) opt_basis_O_num_func.inp -0.09706585250428 OK ( 9.20 sec) RI_MP2_CH3_auto.inp -7.283986189880474 OK ( 5.38 sec) RI_MP2_H2O_svd.inp -17.049450979836433 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-mp2 (91 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kind (107 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 1.41 sec) graphite2.inp -0.197272966936E+02 OK ( 1.57 sec) graphite3.inp -0.195249325149E+02 OK ( 1.19 sec) graphite-stm.inp - OK ( 11.70 sec) graphite-lumo.inp -15.517030 OK ( 2.85 sec) graph_b111.inp 2.15956187930E+01 OK ( 17.22 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 21.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nonortho (93 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-polar (108 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.03 sec) CH4-PBE0_TC.inp -7.94392207394982 OK ( 5.27 sec) CH3-PBE0_TC.inp -7.34351803811809 OK ( 6.01 sec) CH3-PBE0_TC_LRC.inp -7.35848767039030 OK ( 10.23 sec) CH4-PBE0_TC_LRC.inp -7.96099821193434 OK ( 7.23 sec) farming-1.inp - OK ( 10.36 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853361 OK ( 1.21 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 9.33 sec) wB97X-V.inp -1.11098988553848 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-4 (99 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-5 (109 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-4 CO.inp -111.98853660284655 OK ( 0.74 sec) CO_xastpxfh.inp -92.34078808086223 OK ( 1.44 sec) CO_xastpxfh_locall.inp -92.76703520816125 OK ( 2.24 sec) CO_xastpxfh_150Ry.inp -92.84739365620261 OK ( 3.35 sec) CO_xastpxfh_pdos.inp -92.34078808086136 OK ( 2.54 sec) H2O_gpw.inp -17.10774257570878 OK ( 3.18 sec) Ne-BP.inp -128.04346037104068 OK ( 1.44 sec) H2O_gpw_full_gapw.inp -17.10774257570884 OK ( 2.83 sec) H2O_Onopaw.inp -17.10774257570886 OK ( 3.14 sec) H2O_allnopaw.inp -16.14000416638339 OK ( 18.47 sec) H2O_Hnopaw_pp.inp -14.67461500143815 OK ( 0.44 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.53 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.55 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.64 sec) H2O_Onopaw_gop.inp -17.10699808931163 OK ( 2.67 sec) Fe.inp -1169.32261586005689 OK ( 0.65 sec) H2O_constant_extpot_GAPW.inp -17.15693243216131 OK ( 3.84 sec) H2O_uniform_efield_GAPW.inp -17.15696477358687 OK ( 6.19 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-4 (94 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-1 (110 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420345 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.38 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310796 OK ( 0.39 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.48 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.37 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410332 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843884 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735509 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.41 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.51 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.47 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763522 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.07 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.36 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232652 OK ( 0.31 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722217 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.68 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.46 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459951 OK ( 0.76 sec) UO2-2x2x2-cascade-1.inp -77.223324647988321 OK ( 2.28 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115263 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089823 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266620 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232695 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499203 OK ( 0.38 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070679 OK ( 0.47 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068576 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070921 OK ( 0.18 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827846009 OK ( 0.77 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827854081 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855360 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772233565 OK ( 0.95 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.22 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.19 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.70 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-7-2 (96 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-2 (111 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-1 H2O.inp -17.13993294347300 OK ( 1.09 sec) H2O-print.inp -17.13993294347299 OK ( 3.42 sec) H2O-OT-1.inp -17.13993288711851 OK ( 1.57 sec) H2O-OT-2.inp -17.13993271169254 OK ( 1.32 sec) H2O-OT-3.inp -17.14010565296110 OK ( 4.59 sec) H2O-OT-4.inp -17.13983663796174 OK ( 0.76 sec) H2O-OT-5.inp -17.14028120016564 OK ( 0.50 sec) H2O-OT-6.inp -17.14023441038941 OK ( 2.48 sec) H2-1.inp -0.81434928939898 OK ( 1.76 sec) H2-2.inp -0.80551808334131 OK ( 1.28 sec) H2-3.inp -0.81893458480549 OK ( 1.67 sec) Ar-14.inp -20.95260103651522 OK ( 0.21 sec) Ar-15.inp -20.94915328744420 OK ( 0.35 sec) Ar-16.inp -20.95260103651522 OK ( 0.26 sec) Ar-17.inp -20.94915310647788 OK ( 0.32 sec) Ar-18.inp -20.95260103651522 OK ( 0.28 sec) Ar-19.inp -20.94915329488905 OK ( 0.33 sec) Ar-20.inp -20.95260103651521 OK ( 0.31 sec) Ar-21.inp -20.94915329581137 OK ( 0.38 sec) H2O-7.inp -16.61131960956054 OK ( 0.38 sec) H2O-8.inp -16.81098263922691 OK ( 1.47 sec) H2O-9.inp -16.81101028393628 OK ( 0.83 sec) H2O-10.inp -16.81101154661029 OK ( 1.00 sec) H2O-OT-ASPC-1.inp -17.13993294752108 OK ( 2.17 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 1.65 sec) H2O-OT-ASPC-3.inp -17.13994199189050 OK ( 2.28 sec) H2O-OT-ASPC-4.inp -17.13994198373831 OK ( 2.58 sec) H2O-OT-ASPC-5.inp -17.13993068768177 OK ( 1.41 sec) H2O-OT-ASPC-6.inp -17.13941008478002 OK ( 1.33 sec) H2O-bs_input.inp -17.13993294347299 OK ( 1.17 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.64 sec) H2O-broyden-2.inp -17.16049547937289 OK ( 2.64 sec) H2O-inverse_up.inp -17.14017488222615 OK ( 1.91 sec) H2O-magnetic.inp 0.00000000 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-1 (102 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-1 (112 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.44 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.35 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.73 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.34 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.90 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.84 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.13 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.66 sec) no-gapw-4.inp 0.380131E+03 OK ( 4.49 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.69 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.72 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.28 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.54 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.20 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.99 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.04 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.54 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.27 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.05 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.55 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.04 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-6 (101 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-4 (113 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 2.82 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 2.57 sec) H2O-coul-0.inp -76.02314790926957 OK ( 1.75 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 4.84 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 3.74 sec) CH3-trunc-1.inp -39.36116309767807 OK ( 4.25 sec) CH3-trunc-auto-md.inp -0.387264301815E+02 OK ( 8.52 sec) CH3-coul-0.inp -39.39910229689129 OK ( 3.54 sec) h2o-respa.inp -76.02310918724984 OK ( 19.16 sec) h2o-respa_restart.inp -76.02267217094051 OK ( 12.72 sec) H2O-id-auto.inp -88.00800458675083 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-periodic (98 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-4 (114 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 6.17 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 5.90 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.75 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.41 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.74 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 5.88 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 6.29 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 6.39 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.19 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.24 sec) O2-UKS-NMR-11.inp 0.681807E+03 OK ( 6.45 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 6.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-uks-1 (97 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-3 (115 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414026 OK ( 0.59 sec) H2O-gapw-all.inp -75.88129901177511 OK ( 0.73 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.24 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.38 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.37 sec) H2O-gapwxc-gth.inp -17.16421780562362 OK ( 1.78 sec) H2S-gapw.inp -11.26886317831778 OK ( 0.65 sec) HF_gapw_all_LB.inp -98.78814781391883 OK ( 0.69 sec) OF_gapw_all_lsd_LB.inp -174.10093735008579 OK ( 1.76 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.35 sec) He2-all.inp -5.00398521082511 OK ( 0.63 sec) He2-all-md.inp -5.02915069972234 OK ( 3.32 sec) H2O-gapw-gth-pvh.inp -17.16034506414026 OK ( 0.89 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 1.72 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.52 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.58 sec) Be_GAPW.inp -14.78558413889592 OK ( 0.45 sec) Na_atom.inp -154.80563563672305 OK ( 3.48 sec) h2o_dist.inp -17.10541211309397 OK ( 1.78 sec) H2S-gapw-gop.inp -11.25667348799480 OK ( 1.87 sec) H2S-gapw-ot.inp -11.03318649928670 OK ( 0.58 sec) H2S-gapw-gop-ot.inp -11.25777225805336 OK ( 1.81 sec) xrd.inp - OK ( 1.32 sec) HF_gapw_TPSS.inp -100.48684877596990 OK ( 37.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw (100 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-2 (116 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.54 sec) mol.inp -0.713831957463E+02 OK ( 22.67 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.18 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.24 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.14 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.31 sec) water_3_full.inp -12.8190719912 OK ( 0.73 sec) water_3_full_num.inp -12.8190719693 OK ( 0.61 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.68 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.04 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.63 sec) zwitt.inp -0.336338875788E+02 OK ( 3.54 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.60 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.69 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.06 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest (95 of 263) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-3 (117 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005919 OK ( 6.92 sec) H2_dist_0.9_pao.inp -1.153696829899787 OK ( 6.88 sec) H2_dist_1.2_pao.inp -1.105593015895770 OK ( 5.86 sec) H2_dist_0.9_GP.inp -1.153605590905437 OK ( 0.58 sec) H2_dist_0.9_NN.inp -1.153602373736290 OK ( 3.09 sec) H2_dist_0.9_LAZY.inp -1.153510619360610 OK ( 0.76 sec) H2_GP_pot_checkforces.inp - OK ( 4.38 sec) H2_GP_overlap_checkforces.inp - OK ( 4.05 sec) H2_GP_r12_checkforces.inp - OK ( 4.65 sec) H2_LAZY_checkforces.inp - OK ( 4.19 sec) H2_NN_r12_checkforces.inp - OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-4 (106 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hole-funct (118 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 2.71 sec) ZrF2-PM6.inp -986.05934590961499 OK ( 0.66 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.02 sec) Fe2.inp -841.18110698087821 OK ( 0.15 sec) FeC.inp -545.05816363206463 OK ( 0.14 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.20 sec) FeH_7cat.inp -144.32569270051400 OK ( 0.10 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.15 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.30 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247082 OK ( 2.71 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.18 sec) c2h5cl.inp -567.95662868872841 OK ( 11.25 sec) sio2.inp -655.26147156432012 OK ( 3.76 sec) stp1.inp -1789.84713338782581 OK ( 0.17 sec) stp2.inp -1866.80999960499935 OK ( 0.21 sec) stp3.inp -1830.57737362865350 OK ( 0.21 sec) stp4.inp -1855.59205973407438 OK ( 0.22 sec) stp6.inp -1789.84713338782581 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389400 OK ( 1.92 sec) zn_1w_debug.inp -329.29454943655401 OK ( 10.36 sec) H2O-32.inp -10178.11028409491155 OK ( 5.27 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983725 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613763 OK ( 0.22 sec) 2h2o_disp2.inp -649.05174548613763 OK ( 0.22 sec) 2h2o_disp3.inp -649.14047694571320 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-2-2 (103 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/MC/regtest (119 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.42 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.55 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.66 sec) H2O_md_polar.inp 0.635494006655 OK ( 23.65 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.22 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.16 sec) h2o_LRraman_LRI.inp 0.004262338661 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-polar (108 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-2 (120 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725422629 OK ( 7.45 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 9.00 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 17.54 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 17.59 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467385 OK ( 1.65 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 1.59 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-1 (105 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-bs (121 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kind ch2o_1.inp -22.56644338703118 OK ( 0.64 sec) ch2o_2.inp -22.56644338703119 OK ( 0.46 sec) ch2o_3.inp -59.93603129436843 OK ( 0.65 sec) ch2o_4.inp -59.93603129436855 OK ( 0.62 sec) ch2o_5.inp -22.56644338703122 OK ( 0.62 sec) ch2o_6.inp -59.93603129436843 OK ( 0.60 sec) ch2o_7.inp -22.56644338703119 OK ( 0.56 sec) ch2o_8.inp -22.56644338703119 OK ( 0.56 sec) ch2o_9.inp -22.56644338703119 OK ( 0.53 sec) H2_upf.inp -1.13501862923346 OK ( 7.51 sec) H2O_upf.inp -17.11482921299211 OK ( 13.64 sec) CH2O_upf.inp -22.74203963671774 OK ( 16.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-kind (107 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-filtermat (122 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703097 OK ( 13.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sccs-2 (116 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-4 (123 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560477 OK ( 4.15 sec) almo-no-deloc.inp -137.557304847837088 OK ( 3.89 sec) s-almo-no-deloc.inp -376.101217035252034 OK ( 7.37 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437582 OK ( 6.16 sec) FH-chain.inp -98.108319996507689 OK ( 4.49 sec) ion-pair.inp -115.006279639492973 OK ( 43.15 sec) LiF.inp -127.539319485677453 OK ( 14.45 sec) zero-electron-frag.inp -98.728605260075284 OK ( 7.41 sec) matrix-iterate.inp -127.379124535160571 OK ( 19.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-2 (92 of 263) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-7 (124 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276498 OK ( 7.91 sec) CH3_GPW.inp -7.299545357478631 OK ( 12.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-3 (115 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-pol (125 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-1 CO.inp -110.24233125201451 OK ( 0.25 sec) CO_xastphh.inp -100.25171072116612 OK ( 0.65 sec) CO_xastphh_r.inp -90.51322995242322 OK ( 1.21 sec) CO_xastpfh.inp -79.09997117400192 OK ( 1.28 sec) CH3SH_xastpfh_overlap.inp -430.51912534155173 OK ( 15.54 sec) CH3SH_xastpfh_list.inp -430.51907934798294 OK ( 4.92 sec) c8_pmix_gapw_all.inp -302.63376739633361 OK ( 7.21 sec) c8_pmix_gapw_all_xashh.inp -297.77088288752282 OK ( 5.39 sec) c8_broy_gapw_all.inp -303.76231051465737 OK ( 1.76 sec) c8_broy_gapw_all_xashh.inp -296.95066303779834 OK ( 14.81 sec) CO_xastpfh_gsot.inp -79.09997113686497 OK ( 2.45 sec) CO_xastpflex.inp -104.77564814878643 OK ( 6.29 sec) CO_xastpflex_c0.3l0.7.inp -96.35041464912135 OK ( 0.87 sec) CO_xastpflex_c0.3.inp -96.24333752598403 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-1 (104 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-6 (126 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668862619 OK ( 4.94 sec) Al2O3.inp -202.455703790513326 OK ( 5.21 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.32 sec) Co_complex.inp -134.129933980909300 OK ( 1.77 sec) N3_rp_md.inp -270.165560049589772 OK ( 10.86 sec) N3_dp_md.inp -270.165693708850995 OK ( 8.96 sec) N3_rp_dp_md.inp -270.165612978409001 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-4 (114 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-2 (127 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.65 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.55 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.26 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.15 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.56 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.38 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.60 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.22 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.97 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.77 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.24 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.20 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.62 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-1 (110 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-2-1 (128 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-1 almo-x.inp -137.653122943843982 OK ( 3.71 sec) almo-guess.inp -137.653042892982569 OK ( 8.85 sec) almo-scf.inp -137.652214083391300 OK ( 9.35 sec) almo-d.inp -85.963944793074063 OK ( 14.16 sec) almo-fullx.inp -137.653899517152894 OK ( 3.98 sec) almo-fullx-then-scf.inp -137.653043387272277 OK ( 6.25 sec) almo-then-wannier.inp -137.653091045559222 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-1 (112 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 4.93 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832589 OK ( 4.38 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 0.88 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.03 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.33 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730042 OK ( 1.96 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 0.91 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835179 OK ( 5.16 sec) CH_GV09_1.0.inp -4.43307760725179 OK ( 8.44 sec) H2O_GV09_1.0.inp -13.36025091212553 OK ( 9.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hole-funct (118 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sparsity (130 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.34 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.33 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.33 sec) H2_curvy-1.inp -27.808687287776731 OK ( 1.90 sec) H2_curvy-2.inp -27.808687287776724 OK ( 5.53 sec) H2_curvy-3.inp -27.808687287776731 OK ( 2.33 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.20 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 7.44 sec) H2O-dft-ecube.inp -51.496123149380843 OK ( 4.88 sec) H2O-dipole.inp 0.48621123 OK ( 3.92 sec) H2O-restart-write.inp -51.496123149380864 OK ( 3.19 sec) H2O-restart-read.inp -51.496123418413539 OK ( 1.66 sec) H2O-restart-read-curvy.inp -51.496124073690240 OK ( 2.31 sec) H2O-curvy-prop.inp -17.163926787928453 OK ( 4.05 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.35 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.36 sec) ch4_DIIS-TRS4.inp -7.995026750654192 OK ( 0.72 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.18 sec) C_TRS4.inp -5.308684089837639 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-3 (117 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-2 (131 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167739 OK ( 0.36 sec) N3-2.inp -29.65932125323512 OK ( 1.75 sec) N3-3.inp -29.49104040844848 OK ( 1.99 sec) N3-4.inp -29.21393266861810 OK ( 1.91 sec) N3-5.inp -29.50636857425897 OK ( 3.79 sec) N3-6.inp -29.47155900891997 OK ( 1.80 sec) N3-7.inp -29.34245996450949 OK ( 2.75 sec) N3-8.inp -27.49588880550966 OK ( 1.87 sec) N3-9.inp -29.51855304468123 OK ( 1.62 sec) N3-10.inp -29.76885496565354 OK ( 1.19 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.61 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.80 sec) H-1.inp -0.48747822927139 OK ( 0.33 sec) H-2.inp -0.48747588716604 OK ( 0.30 sec) H2O-1.inp -15.42239209735924 OK ( 0.29 sec) H2O.inp -17.16150637179365 OK ( 1.38 sec) H2O-dist-1.inp -34.28553811389403 OK ( 0.64 sec) H2O-dist-2.inp -34.28553811389402 OK ( 0.63 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.62 sec) H2O-dist-4.inp -34.28553811389403 OK ( 0.60 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.25 sec) H2_trip.inp -0.71619563505474 OK ( 0.70 sec) C-sic-1.inp -5.25260234791283 OK ( 1.46 sec) C-sic-2.inp -5.28420620593522 OK ( 1.04 sec) C_ot.inp -5.33746454516260 OK ( 0.52 sec) C_fermi.inp -5.34109284627950 OK ( 0.37 sec) Al_fermi.inp -8.17296838715158 OK ( 2.97 sec) H2O-plan-2.inp - OK ( 2.37 sec) H2O-plan-3.inp - OK ( 21.14 sec) H2O-broy.inp -15.92280592863552 OK ( 0.57 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-2 (111 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-2 (132 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.19 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.00 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.31 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.24 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.38 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.53 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.10 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.73 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.87 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.71 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.25 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 2.19 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.21 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.08 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.33 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 1.18 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 1.94 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 2.81 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.25 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.18 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.95 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.99 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.45 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.60 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.24 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.74 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.50 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-4 (113 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest (133 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833915676 OK ( 10.56 sec) cu2cl6_m3_std.inp -169.43148332554455 OK ( 8.72 sec) cu2cl6_m1_clp6cud9.inp -183.98920658860132 OK ( 10.06 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975702 OK ( 10.01 sec) o2.inp -31.67129696553332 OK ( 9.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-bs (121 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-1 (134 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400279 OK ( 4.67 sec) si8_broy_kry.inp -31.06534449834846 OK ( 6.79 sec) si8_broy_kry_r.inp -31.06537126807118 OK ( 12.45 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.61 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.12 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 7.72 sec) md-01.inp -0.116386167908E+01 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-7 (124 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-dm (135 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.20 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.65 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.23 sec) arginine.inp 0.109450724370E+00 OK ( 0.34 sec) arginine0.inp 0.115267385339E+00 OK ( 0.27 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec) water_reord.inp 0.183700943310E-02 OK ( 1.18 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.30 sec) liquid.inp -0.857747949868E+02 OK ( 1.86 sec) wat125.inp -0.201482786158E+01 OK ( 0.63 sec) wat125_Tanneal.inp 125.766658 OK ( 0.57 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.56 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.96 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.38 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.51 sec) acn-2.inp - OK ( 1.13 sec) H2OFe-5_75-2.inp - OK ( 0.64 sec) I3.inp 0.130398739829E+02 OK ( 0.22 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-5 (109 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-md-extrap (136 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743445 OK ( 2.19 sec) H2O-3.inp -23.374149178307924 OK ( 8.55 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 8.17 sec) Periclase.inp -44.998481897026522 OK ( 2.57 sec) Periclase_2.inp -42.823082229037482 OK ( 7.01 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.44 sec) LM-KSDO.inp -5270.28169316245658 OK ( 4.58 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 6.95 sec) SiO2.inp -2190.75485603265452 OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-2 (120 of 263) done in 59.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641293620 OK ( 10.39 sec) Si_bulk8-2.inp -31.297821641261461 OK ( 9.78 sec) Si_bulk8-3.inp -31.297821641306513 OK ( 10.68 sec) Si_bulk8-4.inp -31.297821641266665 OK ( 11.30 sec) Si_bulk8-5.inp -31.297821642005928 OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-filtermat (122 of 263) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-3 (137 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-3 (138 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.81 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.86 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.58 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.98 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.62 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.74 sec) no_list-1.inp 0.111932E+04 OK ( 4.56 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.00 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.83 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.06 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.03 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.63 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-4 (123 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-2 (139 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507744 OK ( 4.57 sec) H2O_DSD-BLYP.inp -76.311305833142129 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-2 (132 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-epr-1 (140 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.78 sec) deca_cg.inp -0.710872118265616 OK ( 0.61 sec) deca_sc.inp -0.252779471272460 OK ( 0.83 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949824 OK ( 3.42 sec) nacl_sc.inp -160.303854183861347 OK ( 4.68 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.92 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.43 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-pol (125 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-4 (141 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.27 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.23 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.27 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.50 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.10 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.11 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.55 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.61 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.82 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.24 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.78 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.85 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.57 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.38 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.37 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.08 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.32 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.33 sec) cubane_15.inp 0.1143720633 OK ( 0.62 sec) cubane_0.inp 0.1143720633 OK ( 0.59 sec) cf_genpot_debug.inp - OK ( 0.19 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.11 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.38 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.47 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.45 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.59 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.50 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.55 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-6 (126 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-3 (142 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319571 OK ( 5.01 sec) CH3_B2PLYP_allelec.inp -39.834792818663736 OK ( 11.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-3 (137 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-3 (143 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587656 OK ( 1.27 sec) Ar-ref-2.inp -42.09263109461509 OK ( 1.42 sec) Ar-ref-3.inp -42.11488990470006 OK ( 7.99 sec) Ar-ref-4.inp -42.28547136845742 OK ( 10.32 sec) Ar-ref-5.inp -42.11488990470010 OK ( 4.04 sec) Ar-ref-6.inp -42.28547136845743 OK ( 4.68 sec) Ar-ref-7.inp -42.28547136845740 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sparsity (130 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-excl-R (144 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.79 sec) MC_QS_restart.inp -51.34909000 OK ( 2.93 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.42 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.10 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.50 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.49 sec) virial.inp -.723498E+03 OK ( 0.59 sec) hmc.inp -2.49775342 OK ( 21.60 sec) MC_QS_cluster.inp -123.50714373283118 OK ( 40.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/MC/regtest (119 of 263) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-3 (145 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.04 sec) c2h4.inp -311.78373390456744 OK ( 0.05 sec) ch2o.inp -475.58698781898659 OK ( 0.09 sec) ch4.inp -180.05471494670996 OK ( 0.07 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.36 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.24 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097919447 OK ( 0.86 sec) ch4-ot.inp -180.05385433112980 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.95 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.33 sec) hf_z.inp -499.28113628477740 OK ( 0.22 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.79 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375449 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.18 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.20 sec) md.inp -233.396761017508879 OK ( 3.55 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.40 sec) hcl.inp -279.22122951626682 OK ( 3.28 sec) hcl_ot.inp -279.22471953337174 OK ( 10.59 sec) hcl_z.inp -279.21403016786422 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-2-1 (128 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-excl-G (146 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 8.12 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 9.74 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209146 OK ( 11.48 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230289 OK ( 1.71 sec) Ar_neumann.inp -21.07453252008573 OK ( 24.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-1-2 (127 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-2 (147 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287977 OK ( 5.72 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 7.70 sec) CH3-BP-CAUCHY.inp -7.36936246287977 OK ( 7.33 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 7.54 sec) CH4-BP-MO_DIAG.inp -8.07859057522755 OK ( 3.66 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522754 OK ( 3.75 sec) CH4-BP-NONE.inp -8.07630758920437 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-2 (131 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lrigpw (148 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523579 OK ( 7.67 sec) CH3-BP-NONE_DM.inp -7.36784986947973 OK ( 5.66 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 6.89 sec) CH4-BP-NONE_DM.inp -8.07630758920455 OK ( 3.68 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 4.80 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 3.53 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-dm (135 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lrigpw-2 (149 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021498 OK ( 1.15 sec) extrap-2.inp -34.29743946995572 OK ( 1.72 sec) extrap-3.inp -34.29743946992062 OK ( 1.70 sec) extrap-4.inp -23.96820620699556 OK ( 1.76 sec) extrap-5.inp -34.29743946992040 OK ( 1.59 sec) extrap-6.inp -34.29743970376080 OK ( 1.45 sec) extrap-7.inp -24.76638357918129 OK ( 1.83 sec) extrap-8.inp -34.29743792263048 OK ( 1.21 sec) extrap-9.inp -34.29743942804832 OK ( 1.70 sec) extrap-10.inp -34.29743946992097 OK ( 1.49 sec) extrap-1-far.inp -34.03789069166152 OK ( 1.43 sec) extrap-2-far.inp -34.03789067208664 OK ( 1.29 sec) extrap-3-far.inp -34.03789067213832 OK ( 1.23 sec) extrap-4-far.inp -34.03789067210320 OK ( 1.30 sec) extrap-5-far.inp -34.03789067213890 OK ( 1.28 sec) extrap-6-far.inp -34.03789055570326 OK ( 1.51 sec) extrap-7-far.inp -34.03789064672601 OK ( 1.55 sec) extrap-8-far.inp -34.03789067213755 OK ( 1.36 sec) extrap-9-far.inp -34.03789088339534 OK ( 1.88 sec) extrap-10-far.inp -34.03789067213840 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-md-extrap (136 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-3 (150 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.29 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.95 sec) dftd3_t6.inp -84.2986351038 OK ( 3.97 sec) dftd3_t7.inp -84.2986244998 OK ( 3.74 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.32 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.63 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.46 sec) dftd3_t11.inp -84.2986400085 OK ( 3.96 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.45 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.68 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.67 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.71 sec) argon-vdW-DF1.inp -85.04054534692294 OK ( 1.37 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.46 sec) argon-vdW-DF-cx.inp -84.54205188165938 OK ( 1.33 sec) argon-vdW-DF1-C09.inp -84.50117957603452 OK ( 1.52 sec) argon-vdW-DF-optB88.inp -84.83650261177550 OK ( 2.54 sec) argon-vdW-DF-optPBE.inp -84.83934531956025 OK ( 2.84 sec) argon-vdW-DF2-b86r.inp -84.62927314676060 OK ( 1.44 sec) argon-vdW-DF-cx0p.inp -42.30332492815148 OK ( 6.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw-cubic (151 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 28.19 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042427 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ps-implicit-2-3 (138 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-1 (152 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039298 OK ( 1.48 sec) H2-big-2.inp -27.808422055526417 OK ( 1.58 sec) H2-big-3.inp -27.808586398678518 OK ( 1.58 sec) H2-big-4.inp -27.808505168773507 OK ( 1.52 sec) H2-big-5.inp -18.233645147453288 OK ( 0.75 sec) H2-big-6.inp -18.233645147453288 OK ( 0.55 sec) H2-big-7.inp -27.808422055039298 OK ( 2.56 sec) H2-big-8.inp -27.808422055039287 OK ( 2.60 sec) H2-big-9.inp -27.808395635729635 OK ( 1.57 sec) H2-big-10.inp -27.861569172808856 OK ( 6.30 sec) H2-big-11.inp -27.861590567631300 OK ( 11.54 sec) H2-big-12.inp -27.808422055039298 OK ( 1.15 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.06 sec) H2-big-nimages.inp -27.808422055039298 OK ( 1.44 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.33 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.05 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-1 (134 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-4 (153 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842986 OK ( 4.11 sec) H2O-meta.inp -17.16168353866058 OK ( 4.21 sec) H2O-meta_res0.inp -17.16173774136892 OK ( 1.78 sec) H2O-meta_res1.inp -17.16200759021131 OK ( 1.14 sec) H2O-meta_res2.inp -17.16019189141376 OK ( 2.76 sec) H2O-meta_res3.inp -17.16211383662715 OK ( 2.73 sec) H2O-tpss.inp -34.47564039700802 OK ( 2.08 sec) H2O-tpss_new.inp -34.47564039700802 OK ( 2.11 sec) farming.inp - OK ( 4.94 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.62 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.59 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-2 (139 of 263) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-3 (154 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.75 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.98 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 7.62 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.40 sec) H2Om.inp -75.90112324269099 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-epr-1 (140 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-4 (155 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.06 sec) c2h4.inp -311.78373390456744 OK ( 0.07 sec) ch2o.inp -475.58698781898784 OK ( 0.11 sec) ch4.inp -180.05471494670996 OK ( 0.06 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272023 OK ( 0.16 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.23 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222844 OK ( 0.05 sec) hf.inp -499.98506659307856 OK ( 0.24 sec) nh4.inp -256.98965446201538 OK ( 0.13 sec) st.inp -2068.33296096224421 OK ( 0.71 sec) ch4-ot.inp -180.05385433112980 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.85 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509830 OK ( 0.36 sec) NO2-ROKS.inp -746.41195754912155 OK ( 0.34 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.07 sec) h2op_2.inp -329.25843416726804 OK ( 0.89 sec) h2po4.inp -2630.34613336722123 OK ( 3.57 sec) geom.inp -5484.98115383716959 OK ( 5.48 sec) b2h6_pm6.inp -191.26932146375560 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700925 OK ( 0.17 sec) hcn_pm6.inp -314.52868313880896 OK ( 0.16 sec) H2O-MNDOD.inp -351.41062850631874 OK ( 0.23 sec) hcl.inp -277.98253318495546 OK ( 0.07 sec) brcl.inp -421.70439235613452 OK ( 0.09 sec) sih_x.inp -96.26092844300446 OK ( 0.07 sec) sih_y.inp -96.26092844300442 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.09 sec) tio_noheader.inp -349.24954119989445 OK ( 0.07 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec) h2o_gks.inp -312.50238362395930 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278158 OK ( 1.17 sec) h2o_gks_e.inp -312.28506268669184 OK ( 0.82 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.61 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.64 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.57 sec) dimer_atprop.inp -697.08211512090963 OK ( 1.13 sec) h2o_vib.inp 1922.908930 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest (133 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST (156 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223392 OK ( 6.31 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401861 OK ( 3.11 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312675 OK ( 2.52 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702200 OK ( 5.58 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245525607 OK ( 1.94 sec) Li-hybrid-MCY3.inp -7.46323602712946 OK ( 8.90 sec) Ne-hybrid-MCY3.inp -128.86159937472127 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-3 (143 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST/libvori (157 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346218764549 OK ( 8.44 sec) H2O_B2PLYP.inp -76.294872753304531 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-double-hybrid-1 (152 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST/libbqb (158 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.30 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.72 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.71 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.56 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.83 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.64 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.76 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.16 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.29 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.27 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.28 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.29 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.22 sec) loop.inp -0.110975214201E+01 OK ( 0.37 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.19 sec) cyhex.inp 0.334467445119E-01 OK ( 0.12 sec) cycbut.inp 0.146699955633E+00 OK ( 0.12 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.07 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.09 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.06 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.99 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.15 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.48 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.26 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.25 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.71 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.58 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.20 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.52 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.65 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.57 sec) nh3-meta-walks_2r.inp 0.146633526521E-01 OK ( 0.66 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.14 sec) lewis.inp -25.423499443424973 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-4 (141 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-5-vib (159 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 0.81 sec) C4H10-qmmm-gauss-1.inp -27.99615935897855 OK ( 0.64 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.71 sec) C4H10-qmmm-gauss-3.inp -16.28646466174800 OK ( 1.31 sec) C4H10-qmmm-gauss-4.inp -14.20640099563073 OK ( 1.39 sec) C4H10-qmmm-gauss-5.inp -14.20640099563072 OK ( 1.36 sec) C4H10-qmmm-gauss-6.inp -14.20640099562971 OK ( 1.23 sec) C4H10-qmmm-gauss-7.inp -14.93841856836962 OK ( 1.30 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.72 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.93 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.90 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.89 sec) sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 1.77 sec) sio2-qmmm-gauss-2.inp -487.31898448595382 OK ( 1.95 sec) sio2-qmmm-gauss-3.inp -488.02714102071292 OK ( 1.07 sec) constr.inp -28.2314151411 OK ( 3.39 sec) C4H10-qmmm-gauss-12.inp -14.20640099563046 OK ( 1.39 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.27 sec) constr_hb_qm.inp -30.55019251858397 OK ( 2.37 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-3 (145 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-stress (160 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.19 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.44 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.75 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.25 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.42 sec) al2o3.inp -0.281494799779E+03 OK ( 0.85 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.43 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.49 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.34 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.49 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.51 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.32 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.30 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.84 sec) NaCl.inp -0.754271873807E+02 OK ( 0.57 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.54 sec) water_2_TS.inp -0.0007023080 OK ( 3.09 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.83 sec) argon.inp -0.0001787063 OK ( 2.27 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.44 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.33 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.08 sec) agpt.inp -0.292077327941E+01 OK ( 0.88 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.02 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-3 (142 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-1 (161 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-excl-R (144 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-4 (162 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462184 OK ( 10.24 sec) H2O_ADMM_MP2.inp -17.098151921339298 OK ( 12.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-4 (153 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-2 (163 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.12 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-excl-G (146 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-3 (164 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.23 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.06 sec) F_3.inp -24.171954774816 OK ( 0.06 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868752 OK ( 5.54 sec) Ru.inp -15.9518066199 OK ( 1.87 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.33 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.26 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.03 sec) slater_6.inp 3762956.0627537626 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.93 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750971 OK ( 2.92 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.26 sec) C_tpss.inp -37.801438870459 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-2 (147 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-5 (165 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664188 OK ( 1.72 sec) c8_broy.inp -43.77621008751564 OK ( 2.25 sec) c8_broy_gop.inp -44.22132785400994 OK ( 3.61 sec) c8_broy_gapw.inp -41.31719460954756 OK ( 2.98 sec) c8_broy_gapw_gop.inp -41.82739236900962 OK ( 6.75 sec) Ne_nlcc_md.inp -70.15254024270874 OK ( 5.03 sec) c8_broy_elpa.inp -43.77621008751427 OK ( 2.40 sec) Ne_GAPW_nlcc_md.inp -70.17028025545696 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-4 (155 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-laplace-mp2 (166 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198523 OK ( 4.71 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522755 OK ( 4.51 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 3.96 sec) CH4-BP-CAUCHY.inp -8.07859057522754 OK ( 3.70 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 4.21 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 4.89 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003715837 OK ( 4.33 sec) admm_dbcsr_thread_dist.inp -217.92582068611387 OK ( 10.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-3 (150 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-1 (167 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.26 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.19 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.06 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-3 (154 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rpa-cubic-scaling (168 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST/libvori test_01.inp - OK ( 11.54 sec) test_02.inp - OK ( 20.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST/libvori (157 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-3 (169 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST/libbqb test_01.inp - OK ( 33.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST/libbqb (158 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-2 (170 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679316E+00 OK ( 10.97 sec) ch3.inp 2.83902802056E+01 OK ( 4.89 sec) ch4-admm.inp -7.10695138080E+00 OK ( 10.32 sec) h2o.inp 1.26297506381E+01 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-stress (160 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-3 (171 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.17 sec) wat_freq_norot.inp 1736.710173 OK ( 0.15 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.11 sec) wat_md_vib_init.inp 165.643771 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.60 sec) N3dye_geoopt.inp 0.5616272352 OK ( 16.92 sec) N3dye_vib_bfgs.inp 1503.824417 OK ( 3.69 sec) N3dye_vib_bfgs2.inp 1721.151837 OK ( 1.33 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.40 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.37 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.29 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.21 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-5-vib (159 of 263) done in 38.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731288391 OK ( 9.49 sec) H2_tz2p_lri_diag.inp -1.05776908393432 OK ( 2.92 sec) H2_tz2p_lri_ot.inp -1.10263848159796 OK ( 3.51 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.25 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.97 sec) O2_debug_ints.inp - OK ( 2.92 sec) H2O_lri_stress.inp -17.14960221356054 OK ( 2.49 sec) H2O_lri_inv_autoselect.inp -17.14529622380671 OK ( 1.17 sec) H2O_lri_shg.inp -10.25090613732705 OK ( 1.30 sec) H2O_lri_molopt.inp -17.16068993975961 OK ( 10.99 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lrigpw (148 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-2 (172 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-3 (173 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-3 CO.inp -113.27555193628866 OK ( 3.04 sec) CO_xastpxhh.inp -103.60211898341124 OK ( 7.79 sec) CO_xastpval.inp -113.27555193676099 OK ( 0.62 sec) CO_xastpxhh_loclist.inp -89.94440214380697 OK ( 1.13 sec) CO_xes_core1homo0.inp -112.77416154443699 OK ( 3.37 sec) CO_xes_core0.5.inp -103.51266887220277 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-3 (164 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-15 (174 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483157 OK ( 7.23 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 8.85 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493825 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-laplace-mp2 (166 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-2 (175 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.14 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.05 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.05 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.08 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.03 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.08 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.09 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.17 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_19-11-04/tests/QS/regtest-sym-2 (163 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-2 (176 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.15 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.13 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.33 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.46 sec) c_32_Cr23C6.inp - OK ( 0.32 sec) c_32_Cr3Si.inp - OK ( 0.05 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.33 sec) c_32_fcc.inp - OK ( 0.08 sec) c_32_ferrite.inp - OK ( 0.12 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.35 sec) c_32_hferrite16.inp - OK ( 0.11 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.15 sec) c_32_spinel.inp - OK ( 0.21 sec) c_32_UB12.inp - OK ( 0.17 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.44 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-4 (162 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-2 (177 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287977 OK ( 5.54 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287976 OK ( 5.93 sec) CH3-BP-NONE.inp -7.36784986947972 OK ( 6.00 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 6.28 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702639 OK ( 6.29 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348304 OK ( 7.98 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-admm-1 (161 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-nonscc (178 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 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 ( 0.01 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.01 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.01 sec) G_C7v.inp - OK ( 0.01 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 ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 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 ( 0.04 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-5 (165 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-2 (179 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.37 sec) HeH-cdft-newton-fd1.inp -2.432124886310580 OK ( 5.59 sec) HeH-cdft-md-newton-1-1.inp -2.438122049222712 OK ( 3.28 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478555 OK ( 4.56 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478647 OK ( 4.21 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302543 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-3 (169 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-4 (180 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600146900110 OK ( 11.16 sec) 2H2O_dpa_2.inp -34.38595268435117 OK ( 10.29 sec) 2H2O_dpa_3.inp -34.38555848576812 OK ( 12.85 sec) 2H2O_dpa_4.inp -34.32111658908121 OK ( 9.17 sec) 2H2O_dpa_5.inp -34.38555838189965 OK ( 15.14 sec) 2H2O_dpa_6.inp -34.32111656322550 OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lrigpw-2 (149 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-5 (181 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 4.84 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.67 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.14 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.58 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.05 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005359068 OK ( 5.37 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644226319 OK ( 4.75 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 9.51 sec) G0W0_OH_PBE.inp 11.80 OK ( 9.40 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.60 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gw-cubic (151 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-shell-pol (182 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.80 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.06 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.04 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.02 sec) c_17_B50.inp - OK ( 0.40 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sym-1 (167 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-stress (183 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085235 OK ( 5.15 sec) si8_lsd_broy_wc_list.inp 992.1693045909 OK ( 5.08 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823987 OK ( 4.64 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.84 sec) c8_kerker.inp -44.11857062837732 OK ( 1.26 sec) c8_pmix.inp -43.56688833744247 OK ( 1.34 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-6-3 (173 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hirshfeld (184 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.00 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.82 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.00 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 1.07 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.83 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.08 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.53 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.04 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.41 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.66 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.14 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.94 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.12 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 1.00 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468398 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-2 (172 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-image (185 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.34 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.32 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.28 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.36 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.15 sec) ethene.inp 0.300193181240E-02 OK ( 0.29 sec) butane.inp 0.465913117368E-01 OK ( 1.15 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.12 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.28 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.55 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.28 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.29 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.24 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.16 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.41 sec) h2po4.inp -0.793833783008E+01 OK ( 0.69 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.93 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.66 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.84 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.15 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.15 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-2 (170 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-4 (186 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.82 sec) HeH-cdft-newton-fd1backward.inp -2.80098998663803 OK ( 1.64 sec) HeH-cdft-newton-fd2.inp -2.71319886157061 OK ( 1.92 sec) HeH-cdft-newton-fd1central.inp -2.76357380127766 OK ( 1.85 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852645844664 OK ( 5.43 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516544 OK ( 1.20 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929191 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-2 (177 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-meta (187 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.30 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.59 sec) H+.inp 0.016349647995117 OK ( 0.51 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.29 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632446 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 ( 2.60 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.89 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.61 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.10 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.96 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.03 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.84 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.46 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.02 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-3 (171 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-2 (188 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.36 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.34 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.55 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.51 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.84 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.05 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.95 sec) ace_ala_nme_pm6_07.inp -67.527158015932855 OK ( 1.26 sec) ace_ala_nme_pm6_08.inp -67.527158187577925 OK ( 1.50 sec) ace_ala_nme_pm6_09.inp -67.527158187577925 OK ( 1.46 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.01 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.99 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.81 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.31 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.42 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-2 (176 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine-2 (189 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581156 OK ( 2.63 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728325 OK ( 3.42 sec) CH3-hybrid-handh-lsd.inp -39.50416074421395 OK ( 3.40 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535587 OK ( 3.44 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303239 OK ( 3.30 sec) NE-hybrid-HSE03-lda.inp -128.91384797314009 OK ( 3.26 sec) NE-hybrid-HSE06-lda.inp -128.80112152310474 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-2 (175 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-1 (190 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467940 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.16 sec) ch2o-r.inp -5.81373413468792 OK ( 0.12 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008767 OK ( 0.69 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.67 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.39 sec) h2o-32_4.inp -131.07520911521166 OK ( 2.61 sec) MoS.inp -2.99616182900092 OK ( 0.31 sec) n2.inp -4.86560729572791 OK ( 0.55 sec) s2.inp -4.83731808711857 OK ( 0.14 sec) ch2o_atprop.inp -5.81281420275334 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.40 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.73 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 ( 0.57 sec) si_kp2.inp - OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/DFTB/regtest-nonscc (178 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-4 4ring1.inp -596.99320460531544 OK ( 2.33 sec) 4ring2.inp -596.99253696237929 OK ( 2.18 sec) 5ring1.inp -747.21035426293429 OK ( 2.09 sec) 5ring2.inp -747.21035426293406 OK ( 2.07 sec) 5ring3.inp -747.20965558442379 OK ( 2.17 sec) 6ring1.inp -896.90110401254969 OK ( 2.06 sec) 6ring2.inp -896.90118006227249 OK ( 1.66 sec) 6ring3.inp -896.90058084918076 OK ( 2.18 sec) 6ring4.inp -896.90057395781059 OK ( 1.98 sec) 6ring5.inp -896.90289319870112 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-4 (180 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/DFTB/regtest (192 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.27 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.37 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.36 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.36 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.25 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.27 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.39 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.24 sec) fixed_points.inp 17.200199874623515 OK ( 0.01 sec) mtd_test0.inp -0.752844452895E-02 OK ( 6.21 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.65 sec) mtd_test0_cuthill.inp -0.876148634961E-02 OK ( 6.93 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 6.65 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-15 (174 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/xTB/regtest (193 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.45 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.50 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.70 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.64 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.59 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-5 (181 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-9 (194 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST test_01.inp - OK ( 5.60 sec) test_02.inp - OK ( 1.68 sec) test_pw.inp - OK ( 0.21 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 48.18 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.09 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.06 sec) dbcsr_multistack.inp - OK ( 0.26 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.33 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.29 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.26 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.25 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.15 sec) dbcsr_io_1.inp - OK ( 0.08 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.14 sec) test_eri_mme_accuracy.inp - OK ( 1.04 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.74 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.01 sec) test_eri_mme_performance.inp - OK ( 2.42 sec) test_minimax.inp - OK ( 0.46 sec) test_shg_integrals_01.inp - OK ( 2.11 sec) test_shg_integrals_02.inp - OK ( 0.80 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.72 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.81 sec) grid_ref_backend_nonortho.inp -18.04976254477433 OK ( 0.34 sec) grid_validate_nonortho.inp -18.04976254477436 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/LIBTEST (156 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-gapw (195 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429018165 OK ( 11.10 sec) input_shell.inp -178.836492432583498 OK ( 11.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-shell-pol (182 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-1 (196 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.41 sec) htest_2.inp -17.14603641519601 OK ( 0.40 sec) htest_3.inp -17.14603641519600 OK ( 0.46 sec) htest_4.inp -17.14603641519599 OK ( 0.43 sec) htest_5.inp -17.14603641519600 OK ( 0.39 sec) htest_6.inp -17.14603641519600 OK ( 0.64 sec) htest_7.inp -17.13771713041177 OK ( 0.48 sec) htest_8.inp -17.13771713041176 OK ( 0.41 sec) htest_9.inp -17.13771713041175 OK ( 0.68 sec) hlsd_1.inp -16.81101156813313 OK ( 0.73 sec) hlsd_2.inp -16.81101156813313 OK ( 1.04 sec) hlsd_3.inp -16.81101156813312 OK ( 0.72 sec) hlsd_4.inp -16.81101156813313 OK ( 0.68 sec) hlsd_5.inp -16.81101156813313 OK ( 0.84 sec) hlsd_6.inp -16.80070757658130 OK ( 0.87 sec) hlsd_7.inp -16.80070757658131 OK ( 0.71 sec) hlsd_8.inp -16.80070757658131 OK ( 1.32 sec) hlsd_9.inp -16.80070757658131 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hirshfeld (184 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-4 (197 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 4.52 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 4.90 sec) Cu-H2-qmmm-image-2.inp -1.15440438005067 OK ( 4.33 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 8.16 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-image (185 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-1 (198 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.36 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.53 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.28 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.13 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.27 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.40 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.12 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.13 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.30 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.78 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.74 sec) sod.inp 0.119421504330E+02 OK ( 0.26 sec) sod2.inp 0.119421504330E+02 OK ( 0.26 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.19 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.20 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.00 sec) H2O-ST_debug.inp 0.000001982584 OK ( 4.23 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.33 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.31 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.36 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.74 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-2 (179 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-chi-1 (199 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669219 OK ( 0.29 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.34 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.21 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.30 sec) o2_ot_chol_1.inp -31.70785812512633 OK ( 0.32 sec) o2_ot_chol_diis_1.inp -31.82229826058809 OK ( 0.50 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 0.33 sec) o2_ot_lwdn_diis_1.inp -31.81621403029273 OK ( 0.54 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.13 sec) h2o_ot_precond_3.inp -15.99989407904096 OK ( 0.16 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.14 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.12 sec) h2o_ot_precond_7.inp -15.97103079420194 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390916 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.17 sec) no_ot_precond_3.inp -24.42342773822943 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785846600652 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.26 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.26 sec) no_ot_precond_10.inp -24.51330398781546 OK ( 0.25 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine-2 (189 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-14 (200 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.37 sec) H2-vib_tc.inp -5.75148845 OK ( 5.70 sec) H2O-2.inp -17.14619644944920 OK ( 0.83 sec) H2O-3.inp -17.14553123442888 OK ( 0.95 sec) H2O-4.inp -17.14677584577016 OK ( 0.99 sec) ZrO.inp -62.20561057734425 OK ( 0.54 sec) Ar-12.inp -21.04251999575885 OK ( 0.77 sec) Ar-13.inp -21.12624107439688 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-2-1 (190 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-10 (201 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260892 OK ( 3.18 sec) 2gly_IT-NEB-CV.inp -1.78745287523494 OK ( 4.82 sec) 2gly_IT-NEB-CV-res.inp -1.79824935487838 OK ( 1.85 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294905676 OK ( 8.12 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84473712812144 OK ( 7.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-4 (186 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine (202 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494483 OK ( 11.17 sec) H2O-02.inp -17.157097357546629 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-2 (188 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-1 (203 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844601 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.12 sec) fdeb_1.inp - OK ( 1.11 sec) fdeb_2.inp - OK ( 1.01 sec) fdeb_3.inp - OK ( 0.98 sec) fdeb_4.inp - OK ( 1.18 sec) fdeb_5.inp - OK ( 0.95 sec) fdeb_6.inp - OK ( 1.32 sec) fdeb_7.inp - OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/DFTB/regtest (192 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest_2 (204 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 20.98 sec) acid_water_meta.inp -79.84585655596975 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-meta (187 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-1 (205 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.24 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.17 sec) epc_2.inp -5.77017237051011 OK ( 0.23 sec) epc_3.inp -5.77019903377017 OK ( 0.25 sec) epc_4.inp -5.77021119370205 OK ( 0.31 sec) fdeb_1.inp - OK ( 1.06 sec) fdeb_2.inp - OK ( 1.22 sec) fdeb_3.inp - OK ( 0.86 sec) fdeb_4.inp - OK ( 1.38 sec) fdeb_5.inp - OK ( 0.98 sec) fdeb_6.inp - OK ( 1.53 sec) fdeb_7.inp - OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/xTB/regtest (193 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-2 (206 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.13 sec) crys_per_qmmm_anal.inp -0.03306937253920 OK ( 2.18 sec) crys_per_qmmm_spln.inp -0.03306936689208 OK ( 2.08 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.46 sec) acn-qmmm-re.inp -14.78512402427832 OK ( 0.62 sec) acn-conn-1.inp -291.88277950528618 OK ( 2.41 sec) wat_nacl.inp -16.691503876245207 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-4 (197 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-2-erf (207 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.53 sec) HeH-cdft-secant.inp -2.43380161367024 OK ( 2.57 sec) HeH-cdft-broyden-bt1.inp -2.43247404298157 OK ( 4.03 sec) HeH-cdft-broyden-bt2.inp -2.43226496743120 OK ( 3.93 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786047061 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-4-1 (196 of 263) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730770 OK ( 2.30 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.46 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 6.70 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-gapw (195 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-md-lgvregion (208 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-2-swave (209 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905854 OK ( 8.14 sec) C2H4_GRRM.inp -13.92453880694736 OK ( 0.28 sec) h2o_GRRM.inp 1465.675518 OK ( 3.73 sec) C2H4_frozen_GRRM.inp -13.92453880694737 OK ( 0.33 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.49 sec) C2H4_SCINE.inp -13.13721155240711 OK ( 0.41 sec) h2o_SCINE.inp 1465.675518 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gpw-9 (194 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-8 (210 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052114074 OK ( 2.45 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.30 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.08 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.46 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.28 sec) dftd3src1.inp -0.02610167828267 OK ( 5.13 sec) dftd3src2.inp -0.01190472610032 OK ( 8.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-2 (211 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.23 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.05 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.11 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.29 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.92 sec) argon.inp -0.211229963864E+00 OK ( 1.01 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.96 sec) water_1.inp 0.374760458659E-02 OK ( 1.25 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.18 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.96 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-1-1 (198 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-eda (212 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.62 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.68 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.68 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.71 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.42 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.75 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.53 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.78 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/SE/regtest_2 (204 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-gauss (213 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.06 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.27 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.74 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.93 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.86 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.03 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-14 (200 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-3 (214 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.97 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.15 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.44 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-chi-1 (199 of 263) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668600 OK ( 2.09 sec) water-cdft-1.inp 7.980507208154 OK ( 0.45 sec) water-cdft-2.inp 7.980507208154 OK ( 0.44 sec) water-cdft-3.inp 7.980507208154 OK ( 0.43 sec) water-cdft-4.inp 7.980507208154 OK ( 0.34 sec) water-cdft-5.inp 7.980507208154 OK ( 0.48 sec) water-cdft-6.inp 7.980507208154 OK ( 0.37 sec) water-cdft-9.inp 9.993315307080 OK ( 4.99 sec) water-cdft-7.inp 7.895327942825 OK ( 0.36 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-1 (203 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-epr-2 (215 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-1-vib (216 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994159 OK ( 1.36 sec) NO2-ROKS.inp -203.77833570926839 OK ( 2.66 sec) C-levelshift.inp -37.44694658478046 OK ( 1.35 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.45 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-gapw-2 (206 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-all-electron (217 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316852E-02 OK ( 3.01 sec) LiH-stress-lda-uks.inp -5.41331233597E-02 OK ( 4.11 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 4.02 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 7.04 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.34 sec) SiC-stress-tpss.inp 1.33145056109E+00 OK ( 20.10 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-stress (183 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-1 (218 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.88 sec) h2o_ot_refine_2.inp -17.09533893327908 OK ( 0.86 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.97 sec) h2o_ot_refine_diis_2.inp -17.13286784415033 OK ( 1.06 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 1.28 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 1.35 sec) o2_ot_refine_diis_1.inp -31.68975974949761 OK ( 1.74 sec) o2_ot_refine_diis_2.inp -31.26277230138914 OK ( 1.51 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.43 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine (202 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FARMING/regtest-1 (219 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007052 OK ( 6.52 sec) Li.inp -7.442887463667535 OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mp2-1 (205 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-1 (220 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.21 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.13 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.52 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.69 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.58 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.55 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.06 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.26 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.55 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.17 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.93 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.75 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-10 (201 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-9 (221 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030405 OK ( 1.48 sec) langevin_regions-2.inp -34.29678091855111 OK ( 1.34 sec) langevin_regions-3.inp -34.28350497030418 OK ( 1.41 sec) langevin_regions-4.inp -34.28727330165456 OK ( 1.51 sec) langevin_regions-5.inp -34.36743843099360 OK ( 2.03 sec) langevin_regions-6.inp -34.36335813031017 OK ( 1.94 sec) langevin_regions-7.inp -34.37404120268303 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-md-lgvregion (208 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine-3 (222 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.47 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.49 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.29 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.48 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.35 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.44 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.51 sec) HeH-cdft-5.inp 0.1451730892930 OK ( 0.76 sec) HeH-cdft-6.inp 0.1451730892930 OK ( 0.84 sec) HeH-cdft-7.inp 0.1451730892930 OK ( 0.77 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.32 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-2 (211 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-11 (223 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.91 sec) G87_2.inp -0.145433971013E+01 OK ( 3.58 sec) G96.inp -0.136974966200E+01 OK ( 2.91 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.00 sec) water.inp -0.217671791223E-04 OK ( 0.85 sec) water_vel.inp 0.326955141887E-03 OK ( 0.95 sec) water_2.inp 0.210987116850E-02 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-8 (210 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-as (224 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 11.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-eda (212 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-1 (225 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-2-swave (209 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-13 (226 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178051 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554816 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093018 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 1.93 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146001 OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.28 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-2-erf (207 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-3 (227 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.90 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.32 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-all-electron (217 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-2 (228 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088582 OK ( 2.32 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104166 OK ( 2.43 sec) H2O-hybrid-pbe0.inp -76.31995335312675 OK ( 2.33 sec) H2O-hybrid-b3lyp.inp -76.37338940401862 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hybrid-1 (218 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-3-1 (229 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-gauss (213 of 263) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.50 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.27 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-epr-2 (215 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mom-1 (230 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-1 (231 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.56 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 ( 0.45 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-9 (221 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-3 (232 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880667 OK ( 1.84 sec) wfn_ex2.inp -636.12635360968011 OK ( 1.65 sec) wfn_ex3.inp -636.12635356503858 OK ( 2.22 sec) wfn_ex4.inp -636.12635359101137 OK ( 2.28 sec) H2O-4.inp -636.04298707893838 OK ( 2.98 sec) LiH.inp 1.04528094398E+01 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-3 (214 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/optimize_input/regtest-1 (233 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.11 sec) farming-2.inp - OK ( 1.15 sec) farming-3.inp - OK ( 1.09 sec) farming-4.inp - OK ( 1.13 sec) farming-5.inp - OK ( 1.23 sec) farming-6.inp - OK ( 0.97 sec) farming-7.inp - OK ( 1.25 sec) farming-8.inp - OK ( 1.12 sec) farming-9.inp - OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FARMING/regtest-1 (219 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-spin-spin-1 (234 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.43 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.45 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232899 OK ( 0.76 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232900 OK ( 0.77 sec) h2o_ot_refine_3.inp -17.08884672065217 OK ( 0.27 sec) h2o_ot_refine_4.inp -17.11857283464192 OK ( 0.33 sec) o2_ot_refine_3.inp -31.60858514413055 OK ( 0.56 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.45 sec) h2o_ot_precond_1.inp -16.05766867329449 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.13 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-refine-3 (222 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-properties/resp (235 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.22 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 ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.26 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 ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-11 (223 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-2 (236 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760514E+03 OK ( 0.50 sec) driver-restart.inp 0.1076965059321575E+03 OK ( 0.93 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/optimize_input/regtest-1 (233 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-1 (237 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.26 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.37 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-1 (220 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-field (238 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775246 OK ( 1.27 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.05 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.03 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-1 (231 of 263) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153418 OK ( 0.85 sec) He_pao_initguess_exp.inp -2.888972913350861 OK ( 0.59 sec) He_pao_initguess_fock.inp -2.888972913350861 OK ( 0.56 sec) He_pao_initguess_rotinv.inp -2.888972913350861 OK ( 0.47 sec) He_pao_initguess_gth.inp -2.888972913350861 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-pao-3 (232 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-3 (239 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-optbas (240 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.59 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.77 sec) H2-rtp.inp -0.90223968349592 OK ( 1.08 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.17 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.03 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rtp-1 (225 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-linearscaling (241 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-field efield.inp - OK ( 0.21 sec) dfield.inp - OK ( 0.12 sec) efield_md.inp 0.374760458659E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-field (238 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SWARM/regtest-glbopt-1 (242 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.27 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.13 sec) H2.inp -0.037305167769230 OK ( 0.09 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SE/regtest-3-1 (237 of 263) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.22 sec) be.inp -14.49107600944335 OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-as (224 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/TAMC/regtest (243 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS (244 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.59 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 2.33 sec) HeH-cdft-state-2-reversed.inp -1.819391902439 OK ( 2.36 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575904 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-cdft-3-1 (229 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-3 (245 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.37 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.92 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-3 (227 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lsroks (246 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.91 sec) ch4-gapw-issc-2.inp 0.1124123675279296E+01 OK ( 0.86 sec) no-gapw-issc-1.inp 0.2411285287368094E+03 OK ( 0.99 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.83 sec) he-polar-1.inp 0.136258E+02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-spin-spin-1 (234 of 263) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-lrigpw (247 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.45 sec) 2gly_DIIS-NEB.inp -2.62726002521102 OK ( 1.62 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471839 OK ( 1.08 sec) 2gly_DIIS-SD-2.inp -1.06490775360935 OK ( 1.05 sec) 2gly_DIIS-DNEB.inp -1.91989337360656 OK ( 1.07 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-2 (228 of 263) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.88 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.87 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.86 sec) h2o_pbe_mom_s3.inp -16.81975343065713 OK ( 0.83 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.06 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 0.76 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-mom-1 (230 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-2 (248 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-fftw (249 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.58 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.07 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-13 (226 of 263) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-quip (250 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.49 sec) w3-filter.inp -51.14051793253746 OK ( 0.86 sec) w3-filter-2.inp -78.30555080313482 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-linearscaling (241 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-libxc (251 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.49 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.47 sec) vib-mixed.inp 2160.693948 OK ( 3.26 sec) dip-mixed.inp -17.248506334912932 OK ( 0.81 sec) vib-int-mixed.inp 2284.489403 OK ( 14.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ot-1-vib (216 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-plumed2 (252 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.51 sec) CH3OH_periodic.inp 2.456029 OK ( 0.45 sec) graphite.inp -1.073313 OK ( 1.64 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.40 sec) graphite_REPEAT.inp 0.006058 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-properties/resp (235 of 263) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-quip (250 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sto (253 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-laplace-mp2-cubic (254 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.59 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NEB/regtest-3 (245 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-4 (255 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-plumed2 (252 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-trustr (256 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983240 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-fftw (249 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097052 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QMMM/QS/regtest-lrigpw (247 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nlmo (257 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lsroks O2.inp -31.43642997434297 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-lsroks (246 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/ATOM/regtest-libxc (251 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-ri (258 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-gal19 (259 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NNP/regtest-1 (260 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845321 OK ( 1.14 sec) opt-1.inp -.46916008E+03 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-optbas (240 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-as-1 (261 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.51 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nmr-2 (236 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-spgr (262 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.10 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-3 (239 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-spgr (263 of 263) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171477 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-gal19 (259 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/TAMC/regtest dimer.inp -31.336010762485749 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/TAMC/regtest (243 of 263) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.35 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.29 sec) LJ10_mincrawl_1.inp -0.28422445E-01 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/SWARM/regtest-glbopt-1 (242 of 263) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/FE/regtest-2 (248 of 263) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.10 sec) zro_print_atoms.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/Fist/regtest-spgr (263 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sto H2O_t1.inp -75.65968909944500 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-sto (253 of 263) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS C.inp -5.33863059845552 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS (244 of 263) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-spgr copper.inp 225 OK ( 1.46 sec) quartz.inp 154 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-spgr (262 of 263) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.78 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.87 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 0.65 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.63 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.63 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154342 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154342 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154267 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160779 OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.64 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154342 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154342 OK ( 0.61 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154338 OK ( 0.62 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-dm-ls-scf-4 (255 of 263) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 9.39 sec) Si-nlmos.inp 118.5296581662 OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-nlmo (257 of 263) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720015 OK ( 7.78 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943467 OK ( 8.09 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943460 OK ( 7.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-ri-laplace-mp2-cubic (254 of 263) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596791 OK ( 5.38 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840163079 OK ( 5.33 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269154 OK ( 3.46 sec) Cubic_RPA_CH3.inp -7.414901056474786 OK ( 6.89 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952452 OK ( 4.65 sec) RPA_kpoints_H2O.inp -17.384612021186509 OK ( 31.83 sec) RPA_kpoints_H2O_batched.inp -17.384612021323505 OK ( 70.49 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519520 OK ( 8.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-rpa-cubic-scaling (168 of 263) done in 141.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 8.50 sec) FHchain-dogleg.inp -99.282984855904004 OK ( 19.79 sec) water-ionic-md-cauchy.inp -33.942337065603326 OK ( 3.14 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 12.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-almo-trustr (256 of 263) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 4.92 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.17 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.70 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 27.48 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.65 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/NNP/regtest-1 (260 of 263) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358275 OK ( 2.95 sec) H2O-hfx-identity.inp -75.70775582869236 OK ( 2.48 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303450149 OK ( 10.71 sec) H2O-hybrid-b3lyp.inp -76.15358900493872 OK ( 0.88 sec) CH-hfx-ri-mo.inp -37.91967383839829 OK ( 0.69 sec) CH-hfx-ri-rho.inp -38.26006228354928 OK ( 5.59 sec) CH3-ADMM.inp -7.36918928538355 OK ( 3.77 sec) CH3-hfx-converged.inp -7.21317273070840 OK ( 13.53 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949235866 OK ( 19.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-hfx-ri (258 of 263) done in 65.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 3.46 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.80 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 2.92 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.05 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 3.36 sec) h2_gapw_2-4.inp 10.57997133 OK ( 3.48 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.52 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.46 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 2.63 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.57 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.93 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.85 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 2.03 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.08 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 2.16 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.17 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 2.67 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.62 sec) h2o_gapw_2-2.inp -76.01197041050615 OK ( 2.88 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 2.88 sec) ch2_gapw_2-3.inp -38.91914381184117 OK ( 4.90 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 4.88 sec) ch2_gapw_pp_2-3.inp -6.51646227467055 OK ( 5.09 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.06 sec) ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 4.63 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/tests/QS/regtest-as-1 (261 of 263) done in 95.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-03-06_19-11-04 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=89.27, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=34.67319999999985, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=22.085200000000015, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.303999999999977, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.33, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.04, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3377 Total number of tests 3377 GREPME 0 0 3377 0 3377 X Summary: correct: 3377 / 3377; 16min Status: OK -------------------------------------------------------------------------- Regtest took 949.00 seconds. -------------------------------------------------------------------------- Sat Mar 6 19:26:52 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-03-06 19:26:52+00:00