StartDate: 2020-12-05 11:57:36+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-ssmp... success :-) #################### Running Image cp2k-ssmp #################### ========== Fetching Git Commit ========== Submodule path 'exts/dbcsr': checked out 'd622ca07c5224cfc18dae50ca57b556645c34096' CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Dec 5 12:06:46 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d622ca07c5224cfc18dae50ca57b556645c34096 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitAuthorEmail: dmitry.ryndyk@tu-dresden.de CommitSubject: Update link in INSTALL.md --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /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 # 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-4.3.4/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' -std=c99 -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-4.3.4/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' $(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-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/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/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/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/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/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/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 -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-rc19 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/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 (0x00007ffd00fa9000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f89a8e12000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f89a8e09000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f89a8dfd000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f89a8c28000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f89a8c0c000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f89a8be9000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f89a89c7000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f89a89bf000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f89a7e40000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f89a7b87000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f89a7a38000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f89a7a0c000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f89a79cb000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f89a79b1000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f89a7966000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f89a7774000) /lib64/ld-linux-x86-64.so.2 (0x00007f89a8e63000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f89a6f81000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f89a6f5d000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f89a6c54000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f89a6c47000) -------------------------------------------------------------------------- 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 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-2020-12-05_12-06-46/test/UNIT/parallel_rng_types_unittest (1 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/UNIT/parallel_rng_types_unittest (1 of 257) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/test/UNIT/memory_utilities_unittest (2 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/UNIT/memory_utilities_unittest (2 of 257) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/test/UNIT/libcp2k_unittest (3 of 257) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/test/UNIT/grid_collocate_unittest (4 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-corr_dipm (5 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-gapw (6 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/UNIT/libcp2k_unittest (3 of 257) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/UNIT/grid_collocate_unittest (4 of 257) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rs-dhft (7 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sos-mp2-lr (8 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rpa-lr (9 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-lr (10 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-xastdp (11 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-negf (12 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-negf-fft (13 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa-axk (14 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa-rse (15 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-hirshfeld (16 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-embed (17 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pod (18 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-1 (19 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-2 (20 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.76 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.36 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.35 sec) HeH-cdft-3.inp 1.197176182617 OK ( 0.42 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-hirshfeld (16 of 257) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-3 (21 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143973 OK ( 5.31 sec) H2O-srLDAlrMP2.inp -14.953293495369580 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rs-dhft (7 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-diag (22 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753310 OK ( 11.68 sec) Cubic_RPA_RSE_H2.inp -1.174785704100756 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa-rse (15 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-1 (23 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661840 OK ( 11.84 sec) H2O-sos-mp2-lr.inp -16.861066997407921 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sos-mp2-lr (8 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-2 (24 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.58 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 23.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-corr_dipm (5 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-3 (25 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260556 OK ( 7.10 sec) H2O-mp2-gpw-lr.inp -16.964068900720928 OK ( 5.41 sec) H2O-ri-mp2-lr.inp -16.861821881789265 OK ( 9.00 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036549 OK ( 15.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-lr (10 of 257) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-4 (26 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556683 OK ( 8.82 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022145 OK ( 4.74 sec) H2O-rpa-axk-lr.inp -16.840956522833988 OK ( 16.96 sec) H2O-rpa-cubic-lr.inp -16.867724875646335 OK ( 10.42 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756902 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rpa-lr (9 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-5 (27 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 1.36 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.46 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 0.44 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.72 sec) H2O-32-xtb-ls-5.inp -92.315984900840107 OK ( 0.65 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.59 sec) H2O-32-xtb-ls-7.inp -92.315984880279302 OK ( 0.64 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.61 sec) H2O-xtb-tc2-1.inp -92.315984177510927 OK ( 0.62 sec) H2O-xtb-tc2-2.inp -92.315984177511098 OK ( 0.66 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.32 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.40 sec) h2o_vib.inp 1465.675518 OK ( 3.09 sec) tmol.inp -41.908538858132424 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-4 (26 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-debug (28 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-negf li_chain.inp - OK ( 58.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-negf (12 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-strong (29 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405795663 OK ( 31.80 sec) RPA_AXK_H2O_svd.inp -17.230359322892113 OK ( 31.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa-axk (14 of 257) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-5 (30 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 63.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-negf-fft (13 of 257) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Pimd/regtest-1 (31 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.21 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.92 sec) h2o_emd.inp -5.76683221354589 OK ( 3.14 sec) si8_wan.inp -14.36403406802529 OK ( 2.27 sec) si_kp.inp -14.75266668155252 OK ( 4.08 sec) tmol.inp -41.90853885813244 OK ( 0.71 sec) ch2o.inp -7.84456570305607 OK ( 0.20 sec) ch2o_print.inp -7.84456570305607 OK ( 0.31 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.33 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.94 sec) ch2o_loc.inp -13.55045387785836 OK ( 1.17 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.75 sec) si_print.inp -14.75266668154351 OK ( 3.65 sec) si_band.inp -14.75266668154351 OK ( 3.33 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.28 sec) graphite-stm.inp -7.91352193418843 OK ( 5.92 sec) si_dos.inp -14.75266668154351 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-3 (25 of 257) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Pimd/regtest-2 (32 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.77 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 3.50 sec) H2O-field.inp - OK ( 6.98 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.97 sec) HF-field.inp -5.62817044142137 OK ( 2.20 sec) HF-field-gopt.inp -5.66007154655109 OK ( 0.81 sec) HF-field-debug.inp - OK ( 11.77 sec) HF-dfilter-debug.inp - OK ( 6.97 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 3.03 sec) HF-dfield.inp -5.66099020966660 OK ( 0.90 sec) HF-dfield-debug.inp - OK ( 6.48 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.17 sec) HF-loc-field-gopt.inp -5.66976248254018 OK ( 0.95 sec) HF-loc-field-debug.inp - OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-2 (24 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-grad (33 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102558 OK ( 0.89 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 1.85 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 3.54 sec) He2H-cdft-state-2a.inp 1.994632273702 OK ( 3.19 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 1.52 sec) He2H-mixed-cdft-1.inp -6.84813719546468 OK ( 1.26 sec) He2H-mixed-cdft-2.inp -7.90368523727390 OK ( 1.26 sec) He2H-mixed-cdft-3.inp -5.78009324692927 OK ( 1.00 sec) He2H-mixed-cdft-4.inp -6.73674733751256 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-5 (30 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-2 (34 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 42.81 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 41.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-3 (21 of 257) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-2 (35 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.05 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.29 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.46 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.23 sec) tmol.inp -41.90853885813244 OK ( 0.57 sec) h2.inp -1.03458111733093 OK ( 0.29 sec) h2_kab.inp -0.99816595710837 OK ( 0.36 sec) h2o-md.inp -185.14802701162756 OK ( 12.57 sec) h2o_str.inp -5.76547341028038 OK ( 4.89 sec) h2o-atprop.inp -185.16704903779581 OK ( 15.57 sec) h2o-atprop0.inp -187.45499307089042 OK ( 2.31 sec) si_geo.inp -14.55678348978412 OK ( 2.88 sec) si_kp.inp -14.75431646565681 OK ( 32.97 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-1 (23 of 257) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-2 (36 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846674 OK ( 2.10 sec) He2-cdft-diag-1.inp -4.526329437291669 OK ( 2.27 sec) He2-cdft-diag-2.inp -4.526329530761017 OK ( 2.26 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 1.05 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 0.98 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 0.93 sec) He2-mixed-cdft-diag-5.inp 444.493471275988 OK ( 1.19 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 0.95 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 0.94 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112217188 OK ( 1.94 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417367339 OK ( 1.96 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790157268 OK ( 1.01 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520658 OK ( 13.88 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492849 OK ( 12.37 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423310 OK ( 15.36 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178714 OK ( 14.91 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401368 OK ( 8.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-diag (22 of 257) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-3 (37 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.37 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.36 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.24 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.89 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.44 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.25 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 0.91 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.19 sec) ch3br_atprop_nonbond.inp -11.78101985876917 OK ( 33.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-debug (28 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-p-efield (38 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716029 OK ( 12.35 sec) bn.inp -50.599959228811905 OK ( 18.20 sec) BNH2-sheet.inp -13.641848377424100 OK ( 11.56 sec) FH-chain.strong.inp -98.638850796748443 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-strong (29 of 257) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-stress (39 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 12.74 sec) h2o_polar.inp 0.164538039002E+02 OK ( 16.41 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.63 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.96 sec) h2o_gga.inp 0.163373158129E+02 OK ( 31.21 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 32.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-1 (19 of 257) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa (40 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.06 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.57 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.23 sec) H2O-B3LYP-full-restart.inp - OK ( 1.12 sec) CO-PBE0.inp 519.471902 OK ( 6.86 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 15.01 sec) H2O-32-ot_solver.inp 500.422869 OK ( 22.18 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.83 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.22 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.27 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 3.99 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 3.83 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 21.62 sec) CH3-PBE-uks.inp 265.243341 OK ( 19.62 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.29 sec) Ar-HF-2p-SOC-os.inp 261.347682 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-xastdp (11 of 257) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kg (41 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918427 OK ( 7.83 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918431 OK ( 8.83 sec) CH3-BP-CAUCHY.inp -7.34857884918429 OK ( 8.45 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959329 OK ( 5.64 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 14.12 sec) H2O-ADMMP-OPTX.inp -16.84585714177492 OK ( 3.47 sec) O2-triplet-ADMMS.inp -31.32005439239378 OK ( 27.50 sec) MD-1.inp -8.05212222523917 OK ( 20.20 sec) H2-geo-ALL.inp -1.15560300364514 OK ( 15.89 sec) MD-2-ALL.inp -8.05318571883472 OK ( 15.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-gapw (6 of 257) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ec (42 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 29.70 sec) ice.inp -46.31849039724643 OK ( 10.93 sec) ice2.inp -46.30633640910418 OK ( 32.20 sec) Ru_geo.inp -7.01246011344383 OK ( 17.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/xTB/regtest-5 (27 of 257) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-4 (43 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331261177E+02 OK ( 39.29 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 39.46 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 16.85 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 44.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-debug-2 (20 of 257) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-8 (44 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212945 OK ( 19.08 sec) hellium-pbe-4A.inp -4.96152027219922 OK ( 36.81 sec) hellium-pbe-5A.inp -4.96149931112131 OK ( 23.90 sec) ethylene-pbe-4A.inp -26.56120428945649 OK ( 18.46 sec) furane-pbe-4A.inp -80.83277823390675 OK ( 48.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pod (18 of 257) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-3 (45 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 12.77 sec) ch2o_t2.inp 0.241502E+00 OK ( 18.12 sec) ch2o_t3.inp 0.182932E+00 OK ( 11.07 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-3 (37 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-3 (46 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545767137E-01 OK ( 5.27 sec) H2O_stress_numdiag_mme.inp 7.69448736324E-02 OK ( 9.57 sec) H2_stress_num.inp -3.92969741187E+00 OK ( 16.65 sec) H2_stress_num_mme.inp -1.10026731243E+00 OK ( 9.88 sec) CH3_stress_an.inp 1.66383002179E+01 OK ( 14.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-stress (39 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-5 (47 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454206 OK ( 11.45 sec) H2O_grad_gpw.inp -16.990049478648636 OK ( 15.37 sec) H2_H2_no_freeHFX.inp -2.307711033963864 OK ( 7.95 sec) O2_dyn.inp -31.519148246527713 OK ( 8.86 sec) O2_dyn_mme.inp 0.50585576 OK ( 13.46 sec) CH_dyn_screen.inp -5.700371305320616 OK ( 11.03 sec) MOM_MP2_geoopt.inp -13.969021671912291 OK ( 10.93 sec) H2O_MD_mme.inp -17.056807611801219 OK ( 16.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-grad (33 of 257) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx (48 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 14.44 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110455 OK ( 16.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-3 (46 of 257) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-2 (49 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379978 OK ( 1.22 sec) H2O-sl.inp -16.68704759379971 OK ( 1.67 sec) H2O-lsd-c.inp -16.68704759379977 OK ( 1.30 sec) H2O-lsd-sl.inp -16.68704759379971 OK ( 1.82 sec) H2O-lsd-c_ic.inp -16.68704759379977 OK ( 1.31 sec) H2O-lsd-sl_ic.inp -16.68704759379971 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-2 (49 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-7-1 (50 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385556811 OK ( 14.60 sec) H2O_H2_pbe_mp2.inp -18.317851247003354 OK ( 21.27 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814227 OK ( 7.35 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805931916 OK ( 51.02 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711901 OK ( 6.67 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558170 OK ( 6.41 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 11.84 sec) H2O_H2_pbe_grid.inp -18.324624975505508 OK ( 13.81 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387275 OK ( 6.01 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378191 OK ( 5.76 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.15 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765874 OK ( 23.52 sec) H2O_H2_pbe_FAB.inp -18.382658543409711 OK ( 20.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-embed (17 of 257) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mom-2 (51 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375817 OK ( 7.84 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243771 OK ( 7.27 sec) RI_RPA_CH3.inp -7.415612316029154 OK ( 10.15 sec) RI_RPA_H2O_SYRK.inp -17.145691221375817 OK ( 7.40 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 3.02 sec) RI_RPA_H2O_minimax.inp -17.145691263471011 OK ( 7.14 sec) RI_RPA_H2O_PBE0.inp -17.122863632433315 OK ( 7.91 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055323 OK ( 10.98 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747135 OK ( 3.93 sec) RI_RPA_H2O_svd.inp -17.145632690184616 OK ( 7.48 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844836 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-rpa (40 of 257) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw (52 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kg H2_MD.inp -3.154884989802234 OK ( 12.04 sec) H2_MD-2.inp -3.154887170342019 OK ( 10.45 sec) H2_MD-3.inp -2.128219668106003 OK ( 6.96 sec) H2-libxc.inp -3.045353063882915 OK ( 0.60 sec) H2-libxc-ot.inp -3.045353063674080 OK ( 2.25 sec) H2-libxc-diag.inp -3.045353063886820 OK ( 1.15 sec) geo-phase-1.inp -2.229629395691196 OK ( 15.69 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444312 OK ( 0.73 sec) H2_KG-2.inp -3.226998202953294 OK ( 2.92 sec) H2_H2O-xcLC.inp -18.143825548681090 OK ( 1.32 sec) H2_H2O-xcLLP.inp -18.143534965542155 OK ( 1.16 sec) H2_H2O-xcPW86.inp -18.143043341041928 OK ( 1.16 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 1.22 sec) H2_H2O-xcT92.inp -18.143724635395206 OK ( 1.34 sec) H2_H2O_ks.inp -18.130229623675486 OK ( 3.76 sec) H2_H2O_lsks.inp -18.130225855669273 OK ( 3.33 sec) H2-none.inp -3.359680382777774 OK ( 1.88 sec) H2_H2O-vdW.inp -18.149003391709467 OK ( 1.49 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.25 sec) H2_H2O-kglri.inp -18.315743045075223 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kg (41 of 257) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rel (53 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 1.60 sec) H2_H2O_ec.inp -18.464108628179215 OK ( 3.24 sec) H2_H2O_ecprim.inp -18.407102543305900 OK ( 2.83 sec) 2H2O_ecmao.inp -34.083890171069790 OK ( 12.94 sec) 2H2O_ecmao2.inp -34.502458683169813 OK ( 53.08 sec) H2O_ec.inp -17.262953794247288 OK ( 1.99 sec) HF_ec_dipole.inp -24.891706036834908 OK ( 6.50 sec) HF_ec_field.inp -24.890870603139049 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ec (42 of 257) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-qps (54 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328590 OK ( 1.31 sec) H2O_pao_exp.inp -17.202700832967739 OK ( 8.14 sec) H2O_pao_fock.inp -17.202700809208132 OK ( 14.85 sec) H2O_pao_rotinv.inp -17.202692126978828 OK ( 37.04 sec) H2O_pao_eq_prim.inp -17.202700829854233 OK ( 0.72 sec) H2O_pao_gth.inp -17.202684748190418 OK ( 15.25 sec) H2O_pao_exp_cluster.inp -17.202700830166599 OK ( 0.76 sec) H2O_pao_exp_cluster_sp.inp -17.202700287006071 OK ( 0.64 sec) H2O_pao_exp_sp.inp -17.202700688069562 OK ( 0.62 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 15.64 sec) H2O_pao_exp_hybrid.inp -17.202700830086542 OK ( 2.99 sec) H2O_pao_fock_hybrid.inp -17.202700806800976 OK ( 4.78 sec) H2O_pao_rotinv_hybrid.inp -17.202694072089873 OK ( 12.52 sec) H2O_pao_gth_hybrid.inp -17.202681595947027 OK ( 1.96 sec) H2O_ref2.inp -17.202822380855974 OK ( 1.39 sec) H2O_pao_rotinv_restart.inp -17.202811347277780 OK ( 1.45 sec) H2O_pao_check_grad.inp - OK ( 8.10 sec) H2O_pao_mixing.inp -17.204697953018226 OK ( 11.22 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-2 (35 of 257) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-1 (55 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564015 OK ( 3.23 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855240 OK ( 4.49 sec) evGW_H2O_PBE.inp -17.052437673831552 OK ( 3.60 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859590567 OK ( 6.82 sec) evGW_OH_PBE.inp -16.414920515690824 OK ( 6.03 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185076147 OK ( 2.79 sec) G0W0_H2O_PBE_periodic.inp -17.144843116439343 OK ( 8.60 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.22 sec) evGW_OH_PBE_svd.inp -16.452864482281178 OK ( 5.89 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671244723 OK ( 2.95 sec) scGW0_H2O_PBE.inp -17.118441200805261 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw (52 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-1 (56 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860780 OK ( 2.44 sec) H2O-field-gopt-lsd.inp -16.84348812829858 OK ( 4.11 sec) H2O-field.inp -15.90320150373306 OK ( 0.65 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 1.14 sec) HF-field.inp -24.70767796237157 OK ( 5.61 sec) HF-field-gopt.inp -24.70292863028858 OK ( 16.66 sec) HF-field-debug.inp - OK ( 29.44 sec) HF-dfilter-debug.inp - OK ( 13.34 sec) HF-dfield-gopt.inp -24.70417205608759 OK ( 11.43 sec) HF-dfield.inp -24.70404339826457 OK ( 5.63 sec) HF-dfield-debug.inp - OK ( 22.05 sec) HF-loc-field.inp -24.70412191165763 OK ( 5.88 sec) HF-loc-field-gopt.inp -24.72100063320945 OK ( 18.26 sec) HF-loc-field-debug.inp - OK ( 12.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-p-efield (38 of 257) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-3 (57 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 24.57 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 23.08 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 32.81 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 21.44 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.45 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 19.84 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 15.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-2 (36 of 257) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-slab (58 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 14.47 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 15.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-1 (55 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-pseudo (59 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.82 sec) hcn_ts_r.inp 0.0841824083 OK ( 4.26 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.62 sec) hcn_ts_fix_e.inp -0.0641024000 OK ( 7.18 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.70 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.52 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.19 sec) hcn_md.inp -16.50121471895391 OK ( 5.39 sec) hcn_meta_coord.inp -16.65113632013786 OK ( 5.30 sec) hcn_meta_chaincoord.inp -16.64019903493721 OK ( 5.55 sec) hcn_meta_chaincoord_kind.inp -16.64019903493736 OK ( 6.06 sec) H2O_meta_pop.inp -17.15519746745783 OK ( 5.89 sec) H2O_meta_langevin.inp -17.16840571762255 OK ( 6.42 sec) Au13ico_mtd.inp -433.32355790139434 OK ( 19.47 sec) Au12_rmsd_AB_mtd.inp -397.79481882170865 OK ( 13.92 sec) Au12_rmsd_A_mtd.inp -397.77606915972586 OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-3 (45 of 257) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-scc (60 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.96 sec) H2O-6.inp -17.14603641519600 OK ( 0.36 sec) H2-geo-1.inp -0.58531808518588 OK ( 0.84 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.40 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.96 sec) H2-geo-4.inp -1.09108573600832 OK ( 6.29 sec) H2-geo-5.inp -1.15154865140328 OK ( 14.53 sec) Cu.inp -64.51883502594866 OK ( 1.31 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.79 sec) H2O-debug-2.inp -16.00183627257294 OK ( 1.09 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.86 sec) H2O-debug-4.inp -15.74262975093199 OK ( 0.87 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 6.00 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.55 sec) H2O-debug-7.inp -34.01122049555189 OK ( 10.39 sec) C2H4-meta.inp -14.34735860769570 OK ( 1.11 sec) test-pdb.inp -115.77996962551708 OK ( 3.09 sec) H2O+SC.inp - OK ( 1.76 sec) spin_restraint.inp -4.63868802467847 OK ( 2.42 sec) H2O-meta_g.inp -17.16168353866054 OK ( 4.54 sec) H2O-meta_hydro.inp -77.65379785769183 OK ( 4.84 sec) H2O-7.inp -17.14737299451043 OK ( 1.61 sec) H2O_wavelet_free.inp -16.59417144640767 OK ( 1.20 sec) H2O_wavelet_free2.inp -16.58217277110834 OK ( 1.18 sec) H2O_wavelet_XZ.inp -16.58705134722994 OK ( 1.06 sec) NO2-EFG-1.inp 0.2895206349758013E+00 OK ( 0.88 sec) H2O-8.inp -16.99998002341155 OK ( 1.16 sec) H2O-9.inp -17.16151288984307 OK ( 5.73 sec) H.inp -0.40345508311902 OK ( 0.89 sec) basis_none_1.inp -17.10569678759886 OK ( 13.76 sec) basis_none_2.inp -17.11076726695886 OK ( 10.20 sec) cell-1.inp -21.0495583581 OK ( 0.82 sec) cell-2.inp -21.0496558677 OK ( 0.77 sec) He3_multi_ddapc.inp -7.33496693634061 OK ( 1.43 sec) N.inp -9.66927782045864 OK ( 0.55 sec) N_notfixedMM.inp -9.66080047890017 OK ( 0.52 sec) h2o-otdiag.inp -17.09951347030336 OK ( 1.79 sec) h2o-diag.inp -16.10105776251674 OK ( 0.35 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.87 sec) h2o-otdiag-lsd.inp -12.43939517338343 OK ( 2.01 sec) H2O-extpot.inp -17.140002715568528 OK ( 5.38 sec) H-extpot.inp 0.367583149161672 OK ( 2.17 sec) H2O-analytic_vee.inp -17.165089831920312 OK ( 7.24 sec) H2O-read_cube.inp -17.165069594404322 OK ( 2.82 sec) 2H2O_meta_welltemp.inp -34.16302155139827 OK ( 2.76 sec) ND3_meta_welltemp.inp -11.80921591725138 OK ( 1.49 sec) H2O-gapw.inp -17.13880431623731 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-4 (43 of 257) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-scc-2 (61 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-3 cc1.inp -45.38964266770474 OK ( 46.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-3 (57 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-debug (62 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.24 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.23 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.42 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-debug (62 of 257) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-3 (63 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 18.56 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505703 OK ( 18.55 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 23.80 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 28.24 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153641 OK ( 22.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mom-2 (51 of 257) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot (64 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rel h2o-1.inp -75.93975427735241 OK ( 5.84 sec) h2o-2.inp -75.93978939363605 OK ( 5.61 sec) h2o-3.inp -75.94409355367750 OK ( 18.74 sec) h2o-4.inp -75.95928403942587 OK ( 21.13 sec) h2o-5.inp -75.51398967229555 OK ( 17.83 sec) Hg_rel.inp -19596.66535617611225 OK ( 22.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rel (53 of 257) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-1 (65 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089184 OK ( 1.78 sec) H2O-hfx-2.inp -75.88215405089183 OK ( 1.59 sec) H2O-hfx-3.inp -75.90339016479501 OK ( 1.60 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.95 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.72 sec) H2O_pw.inp -3.7204188635 OK ( 3.57 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.49 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.87 sec) 4H2O-disk.inp -301.75610704462309 OK ( 6.37 sec) 4H2O-mix-disk-ram.inp -301.75610704462309 OK ( 5.92 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462281 OK ( 14.14 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.89 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.62 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.21 sec) H2O-hfx-atprop.inp -16.95511512921456 OK ( 2.29 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.22 sec) H2O-hfx-ls-rtp.inp -16.83980778496803 OK ( 4.63 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 5.26 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.75 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx (48 of 257) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-1 (66 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 5.63 sec) si8_kerker.inp -31.15224294859112 OK ( 5.38 sec) si8_pulay.inp -31.16058546019676 OK ( 5.11 sec) si8_broy.inp -31.14863007620930 OK ( 4.96 sec) si8_pulay_md.inp -31.16148751713602 OK ( 22.93 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 10.43 sec) si8_pulay_reduce.inp -31.16058546019728 OK ( 5.99 sec) si8_pulay_restore.inp -31.16058546019660 OK ( 5.64 sec) si8_pulay_inverse.inp -31.16058546019730 OK ( 5.69 sec) si8_pulay_inv_dbcsr.inp -31.16058546019481 OK ( 5.50 sec) si8_pulay_off.inp -33.01431207828092 OK ( 5.59 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 5.79 sec) si8_pulay_mocubes.inp -31.16058546019676 OK ( 6.18 sec) si7c_kerker_test4.inp -32.89092890929136 OK ( 6.74 sec) si7c_kerker_test4_nopmix.inp -32.96309487122826 OK ( 6.30 sec) si7c_pulay_gapw.inp -32.83710556026509 OK ( 8.46 sec) si7c_broy_gapw.inp -32.76991775845796 OK ( 9.78 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208412 OK ( 11.70 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 2.00 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873954 OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-5 (47 of 257) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-3 (67 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.95 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.95 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.16 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.86 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.03 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.38 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.29 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.26 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.34 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.35 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.82 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.11 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.75 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.76 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.89 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.94 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.06 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.28 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.92 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.11 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.41 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.36 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.14 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.17 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.25 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.26 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.19 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.45 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.46 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.40 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.44 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.16 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.46 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.39 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.60 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.61 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.04 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.10 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.43 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.02 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.41 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.30 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.02 sec) UO2-4x4x4-core-shell-debug.inp 0.000014003771 OK ( 1.77 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.79 sec) UO2-4x4x4-autofit.inp -948.240950200418865 OK ( 1.29 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.16 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.32 sec) UO2-2x2x2-coord-0.inp -77.461096471996498 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.461096471996427 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.17 sec) UO2-2x2x2-coord-3.inp -77.461096471996470 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-7-1 (50 of 257) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-3 (68 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.52 sec) si8_broy_stm.inp -30.92831595126388 OK ( 5.07 sec) si8_broy_wc.inp 1902.3468816754 OK ( 3.72 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.71 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.15 sec) si8_broy_dav_t300.inp -30.97124289408432 OK ( 5.87 sec) si8_broy_dav_t300_r.inp -31.06536104797053 OK ( 8.50 sec) si8_broy_dav_t5000_r.inp -31.15851464193583 OK ( 5.95 sec) si8_broy_dav_t300_lsd.inp -30.97300207097160 OK ( 11.31 sec) si8_broy_std_md.inp -31.06548770703456 OK ( 15.81 sec) si8_broy_dav_md.inp -31.07283550686775 OK ( 15.53 sec) si8_broy_davsparse_md.inp -31.06607603274020 OK ( 12.87 sec) si8_broy_ch.inp -30.95911274385506 OK ( 11.04 sec) mao_1.inp -34.30168601758594 OK ( 12.99 sec) mao_2.inp -34.30168601758594 OK ( 11.54 sec) mao_3.inp -34.30168601758594 OK ( 11.09 sec) mao_4.inp -16.76483187199747 OK ( 11.80 sec) mao_5.inp -17.15424637321070 OK ( 3.23 sec) local_energy.inp -34.30165995965530 OK ( 4.04 sec) local_stress.inp -31.06560242697200 OK ( 15.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-8 (44 of 257) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-opt (69 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 42.25 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 43.45 sec) w512_pint_nose.inp 9.5780711530209661 OK ( 2.60 sec) w512_pint_gle.inp -3.5646497002020383 OK ( 3.63 sec) w512_pint_pile.inp 3.1079980573535928 OK ( 5.04 sec) w512_pint_piglet.inp 218.99114652708761 OK ( 30.80 sec) w512_pint_qtb_fp0.inp 3.1097152626528479 OK ( 5.71 sec) w512_pint_qtb_fp1.inp 3.1102704018038123 OK ( 5.44 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048169 OK ( 6.44 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.39 sec) he32_density.inp -2.1415575929544192E-005 OK ( 5.86 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 26.73 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.24 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 23.39 sec) water-in-helium-striding.inp 9.2149634888322951E-002 OK ( 23.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Pimd/regtest-2 (32 of 257) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-block (70 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083886869 OK ( 8.59 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082637242 OK ( 26.15 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.01 sec) H2O-ADMMS.inp -16.85334183947315 OK ( 4.00 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 27.10 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257185 OK ( 33.76 sec) O2-triplett-ADMMS.inp -31.21968910762698 OK ( 6.09 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-qps (54 of 257) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ls-rtp (71 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 38.77 sec) Ar_2.inp -1055.79170847233172 OK ( 2.78 sec) Ar_3.inp -1055.30526447111333 OK ( 2.88 sec) Al_1_4.inp -8.27931596226250 OK ( 30.22 sec) H_sym.inp - OK ( 1.32 sec) cc1.inp -45.64761389790370 OK ( 38.01 sec) cc2.inp -46.03625569798417 OK ( 38.16 sec) C_bs.inp -11.26359819446581 OK ( 2.99 sec) C_band1.inp -45.08915810850815 OK ( 14.27 sec) C_band2.inp -45.08915810850815 OK ( 13.16 sec) C_band3.inp -45.08903830921255 OK ( 17.67 sec) ccn1.inp 12.8455 OK ( 8.84 sec) ccn2.inp 12.8456 OK ( 15.93 sec) ccn3.inp 3.7586 OK ( 6.23 sec) ccn4.inp 3.7586 OK ( 8.57 sec) cc2_lri.inp -55.63725190906160 OK ( 16.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-2 (34 of 257) done in 262.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest-force-mixing (72 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.26 sec) h2o_pint_qs_nve.inp -17.137404051037006 OK ( 11.84 sec) h2o_pint_qs_nose.inp -17.129537082566596 OK ( 10.63 sec) h2o_pint_qs_nose_restart.inp -17.129536882619821 OK ( 10.52 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.14 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.15 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.14 sec) he32_only.inp -2.1415575929544192E-005 OK ( 44.86 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 51.55 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 47.03 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 46.85 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 45.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Pimd/regtest-1 (31 of 257) done in 302.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-xc (73 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 23.92 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 24.90 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 21.86 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 24.76 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 21.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-slab (58 of 257) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-wfn-fitting (74 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.68 sec) H+.TI.inp 0.01842623370778 OK ( 0.57 sec) He2H-.inp -0.64219584509867 OK ( 0.54 sec) H+-bloechl.inp 0.01842328533411 OK ( 0.39 sec) He2H-bloechl-md.inp -0.53855807719160 OK ( 0.69 sec) He2H-bloechl.inp -0.33998448719771 OK ( 0.33 sec) H2O-bloechl.inp -17.15579833529084 OK ( 2.20 sec) H2O-bloechl-Spl.inp -17.15578542650812 OK ( 2.56 sec) H2O-bloechl-restraint.inp -17.14839328266773 OK ( 3.46 sec) CN.inp 0.751382 OK ( 0.49 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.07 sec) 2H2O_bsse.inp -0.000221 OK ( 1.35 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.95 sec) 3H2O_bsse.inp -1.271011 OK ( 2.69 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.61 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.83 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 1.00 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.74 sec) H2O-ref-1.inp -17.14023455320292 OK ( 1.65 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.88 sec) H2O-ata.inp -17.14619644944920 OK ( 0.92 sec) CN-lowdin.inp 1.000000 OK ( 0.44 sec) H-ROKS.inp -0.47437344093798 OK ( 0.66 sec) N-ROKS.inp -9.72861898224380 OK ( 0.66 sec) O2-ROKS.inp -31.86289250218329 OK ( 2.71 sec) H+solv1.inp -0.10460403923657 OK ( 2.44 sec) H2O-solv.inp -14.76967241543179 OK ( 2.12 sec) H2O-solv2.inp -14.76967241543179 OK ( 1.96 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.32 sec) dynamics.inp -15.53408184309009 OK ( 0.42 sec) CH3OH.inp - OK ( 0.45 sec) rsgrid-dist-2.inp -17.15330028606844 OK ( 1.84 sec) rsgrid-dist-3.inp -16.47649111001175 OK ( 1.85 sec) dynamics-2.inp -17.19699427513595 OK ( 1.98 sec) ghost_overlap.inp -17.10554013359485 OK ( 1.89 sec) ghost_overlap_vdw.inp -17.10561530430209 OK ( 1.96 sec) NO2-mulliken.inp 1.000000 OK ( 2.65 sec) NO2-lowdin.inp 1.000000 OK ( 2.77 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.74 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242797 OK ( 6.44 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577837 OK ( 11.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-3 (63 of 257) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt (75 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.39 sec) geo_opt_cg_2pnt.inp -35.282422123859924 OK ( 0.36 sec) geo_opt_cg_fit.inp -35.282422125840029 OK ( 0.82 sec) geo_opt_cg_gold.inp -35.282422125930829 OK ( 0.77 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.24 sec) cell_opt_direct_bfgs.inp -35.644084205321533 OK ( 0.54 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340768 OK ( 0.68 sec) cell_opt_direct_cg_gold.inp -35.644084195146860 OK ( 2.33 sec) cell_opt_direct_lbfgs.inp -35.644084204231753 OK ( 0.43 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653770 OK ( 2.38 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084165696761 OK ( 1.54 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938768 OK ( 3.70 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084194773953 OK ( 2.75 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197828739 OK ( 1.06 sec) cs_geo_opt_bfgs.inp -34.165775691655028 OK ( 0.44 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242078 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 1.27 sec) cs_geo_opt_cg_gold.inp -34.165775835825755 OK ( 1.18 sec) cs_geo_opt_lbfgs.inp -34.165775670048369 OK ( 0.22 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233420 OK ( 0.63 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048984 OK ( 0.64 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578925 OK ( 2.21 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212213 OK ( 0.31 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 1.22 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395764594527 OK ( 1.00 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859435206 OK ( 1.98 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395867816797 OK ( 1.66 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395819202145 OK ( 1.01 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266611 OK ( 0.41 sec) cell_sym_cubic.inp -129.122479141939266 OK ( 2.21 sec) cell_sym_hexagonal.inp -129.052065332925253 OK ( 2.69 sec) cell_sym_monoclinic.inp -129.286370338479628 OK ( 2.58 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702795273 OK ( 2.40 sec) cell_sym_none.inp -129.286370317531578 OK ( 2.59 sec) cell_sym_orthorhombic.inp -129.286369453128202 OK ( 2.11 sec) cell_sym_rhombohedral.inp -129.034371050821619 OK ( 1.74 sec) cell_sym_tetragonal_ab.inp -129.236924464298397 OK ( 2.14 sec) cell_sym_tetragonal_ac.inp -129.221951293743814 OK ( 2.22 sec) cell_sym_tetragonal_bc.inp -129.123186086826138 OK ( 1.83 sec) cell_sym_tetragonal.inp -129.236924462397155 OK ( 2.07 sec) cell_sym_triclinic.inp -129.286370348034779 OK ( 2.76 sec) cell_opt_constraint_none.inp -1210.562919202331841 OK ( 1.39 sec) cell_opt_constraint_xy.inp -1210.460826328579060 OK ( 1.35 sec) cell_opt_constraint_z.inp -1210.524637046931957 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-opt (69 of 257) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-stda (76 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 11.28 sec) H2-block-02.inp -5.92585104418980 OK ( 10.72 sec) H2-block-03.inp -5.92585104418980 OK ( 11.40 sec) H2-block-04.inp -5.92585104418980 OK ( 11.60 sec) H2-block-05.inp -6.05772455352327 OK ( 3.17 sec) H2-block-06.inp -5.79943194410651 OK ( 23.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-block (70 of 257) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-libxc (77 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.20 sec) ch2o-2.inp -5.75087368892707 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.34 sec) H+.inp 0.23499952945092 OK ( 0.63 sec) ch2o-4.inp -5.75087369849490 OK ( 0.21 sec) ch2o-5.inp -5.75463063389098 OK ( 0.94 sec) ch2o.inp -5.75087391751536 OK ( 0.09 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134768 OK ( 2.94 sec) h2o-2.inp -130.54671457542995 OK ( 2.00 sec) h2o-3.inp -130.53135445145836 OK ( 2.98 sec) h2o-4.inp -130.55701202522678 OK ( 3.26 sec) h2o.inp -130.41378131485675 OK ( 1.47 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.53 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.17 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.10 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.15 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.14 sec) h2o-5.inp -130.55701160134768 OK ( 3.25 sec) test-lsd.inp -5.75878702495212 OK ( 0.63 sec) fa_atprop.inp -5.75463073188988 OK ( 0.22 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129313 OK ( 8.56 sec) h2o_md.inp -130.43511524968488 OK ( 6.38 sec) h2o_emd.inp -4.06522754234820 OK ( 2.05 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.76 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.79 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.60 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.51 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.63 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.79 sec) h2o_disp3.inp -130.76542984866683 OK ( 6.98 sec) h2o-6.inp -131.25337252595787 OK ( 7.14 sec) h2o-7.inp -131.26536755467669 OK ( 8.68 sec) h2o-atprop1.inp -130.77763634728410 OK ( 10.64 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.18 sec) h2o-atprop3.inp -131.33465894123012 OK ( 7.84 sec) c_kp1.inp -13.76936383448729 OK ( 5.23 sec) c_kp2.inp -13.76786043591555 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-scc (60 of 257) done in 127.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395036 OK ( 0.60 sec) NO2_lsd.inp -41.80953286582680 OK ( 2.00 sec) Ar-2.inp -21.04944231395037 OK ( 0.64 sec) Ar-3.inp -21.04610871679218 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 2.77 sec) H2O-tddfpt-saop.inp -17.25120086999108 OK ( 7.20 sec) Ar-4.inp -21.02354170107168 OK ( 0.97 sec) Ar-5.inp -20.99356122927982 OK ( 0.54 sec) pyridine.inp -57.88808976772958 OK ( 1.64 sec) Ar-12.inp -20.98454527375588 OK ( 0.19 sec) Ar-6.inp -63.10192148105104 OK ( 0.46 sec) Ar-7.inp -63.10192148105122 OK ( 0.46 sec) Ar-8.inp -63.10192148105123 OK ( 0.46 sec) Ar-9.inp -63.29915444324044 OK ( 0.77 sec) Ar-10.inp -63.29916456439260 OK ( 0.62 sec) Ar-11.inp -63.29916456439261 OK ( 0.60 sec) Ar-13.inp -21.19887770475324 OK ( 1.53 sec) K2.inp -0.37652979317666 OK ( 1.34 sec) H2.inp -1.06345574964566 OK ( 0.27 sec) H2O-geoopt.inp -17.15265559026889 OK ( 1.50 sec) H2O-fixed.inp -17.15247383327695 OK ( 1.26 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.47 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.52 sec) H2-inpp.inp - OK ( 0.33 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.60 sec) core_pp_1.inp -17.06757316686468 OK ( 0.25 sec) core_pp_2.inp -16.52445511182569 OK ( 0.40 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.07 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.66 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.30 sec) H2O-none.inp -17.64549062000246 OK ( 0.23 sec) H2O-noheader.inp -17.64549062000246 OK ( 0.23 sec) h4.t1.inp -2.09271001057910 OK ( 0.41 sec) h4.t2.inp -1.16908577343932 OK ( 0.50 sec) h4.t3.inp -2.02728809228925 OK ( 0.51 sec) h4.t4.inp 2.20545334174383 OK ( 0.60 sec) h4.t5.inp -2.09271001057910 OK ( 0.45 sec) h2.t1.inp -1.13667556232085 OK ( 4.83 sec) h2.t2.inp -1.13667556232085 OK ( 4.65 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 23.36 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.85 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.89 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.85 sec) Ne_debug.inp -34.33457110264343 OK ( 2.66 sec) ghost_md.inp 0.00000000000000 OK ( 2.56 sec) hf.inp -19.51410572417632 OK ( 0.24 sec) He_PBE.inp -1.14398524502662 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-1 (65 of 257) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-2 (78 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-1 (79 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227775 OK ( 12.77 sec) C-HF-q4-semi.inp 7.4532331010 OK ( 8.64 sec) C-rsPBE-q4-semi.inp 7.3738759358 OK ( 9.12 sec) C-rsPBE-q4-num.inp 7.3738759279 OK ( 3.31 sec) C-rsPBE-q4-num-herm.inp 7.3738759817 OK ( 2.29 sec) H-B3LYP-q1.inp 2.5428627072 OK ( 13.52 sec) O-B97-q6.inp 30.4819188073 OK ( 11.12 sec) O-PBE0-q6.inp 2055.4450843683 OK ( 22.42 sec) O_KG.inp 0.9385716530E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.06 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.31 sec) C_nlcc_3.inp 21.5227069917 OK ( 5.89 sec) C_nlcc_4.inp 1463.9399633960 OK ( 33.43 sec) upf1.inp -5.352864657647 OK ( 0.50 sec) upf2.inp -5.363886120382 OK ( 0.43 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.08 sec) C_basis1.inp -37.747721651890 OK ( 0.22 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.27 sec) C_grb.inp -5.360945665362 OK ( 0.52 sec) Li_NLCC.inp 0.5527955347 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-pseudo (59 of 257) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-2 (80 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 33.45 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 25.27 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 14.42 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 16.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-1 (66 of 257) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-12 (81 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.36 sec) C2H4.inp -13.40449179131767 OK ( 2.14 sec) He2_ddapc_constraint.inp -5.12409717641059 OK ( 2.34 sec) He2_ddapc_constraint-2.inp -45.93905884816869 OK ( 2.44 sec) He2_ddapc_constraint-3.inp -6.83736408109278 OK ( 3.36 sec) He2_none.inp -5.14307655580264 OK ( 1.17 sec) He2_none_full_all.inp -5.14633419449041 OK ( 2.88 sec) He2_none_full_single.inp -5.14635296460518 OK ( 2.66 sec) He2_none_full_inverse.inp -5.14635321502638 OK ( 2.64 sec) He2_lumos.inp - OK ( 6.60 sec) H2O-geo-ot-evals.inp -16.79779859561355 OK ( 1.07 sec) H2O-geo-ot-mols.inp -33.56384349082596 OK ( 2.04 sec) H2O-geo-ot-pdos.inp -17.11010057083340 OK ( 3.62 sec) H2O-geo-pdos.inp -17.11090886162144 OK ( 3.39 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 4.71 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083340 OK ( 5.32 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 4.98 sec) H2O-geo-ot-lumo-all.inp -17.08951226957513 OK ( 3.81 sec) sic_ddapc_rt.inp -13.49756236388642 OK ( 1.38 sec) He2_ddapc_constraint-4.inp -5.11306984458366 OK ( 2.58 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 12.94 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115975 OK ( 6.60 sec) sic_energy.inp -16.68885651353138 OK ( 0.59 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.63 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.20 sec) He_a_xz.inp -2.79892418663802 OK ( 0.21 sec) He_a_yz.inp -2.79892418663802 OK ( 0.22 sec) He_a_xy.inp -2.79892418663802 OK ( 0.23 sec) He_a_x.inp -2.79892988624923 OK ( 0.20 sec) He_a_y.inp -2.79892988624923 OK ( 0.25 sec) He_a_z.inp -2.79892988624923 OK ( 0.21 sec) H2O-geo-dos-1.inp -17.11090886164499 OK ( 3.62 sec) H2O-geo-dos-2.inp -17.11090886164526 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot (64 of 257) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lvlshift (82 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718474 OK ( 3.98 sec) wfn_mix_1.inp -16.04727317022380 OK ( 1.68 sec) wfn_mix_2.inp -17.19408422718476 OK ( 6.55 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 5.98 sec) wfn_mix_loc-1.inp -16.86459883779042 OK ( 3.09 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.15 sec) wfn_mix_loc_mark-1.inp -16.75084004876560 OK ( 2.23 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.89 sec) H2O-delta-01.inp -16.81088193411482 OK ( 14.83 sec) H2O-delta-02.inp -17.17819891050897 OK ( 6.74 sec) H2O-delta-03.inp -16.81088185881683 OK ( 15.40 sec) H2O-delta-04.inp -17.17819854564583 OK ( 6.99 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.42 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-3 (67 of 257) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-plus_u (83 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903334 OK ( 6.33 sec) argon06.inp -85.18920856558532 OK ( 3.51 sec) argon07.inp -85.02497817793814 OK ( 6.81 sec) argon08.inp -85.02306261372580 OK ( 7.28 sec) argon09.inp -85.02787775598838 OK ( 3.92 sec) argon10.inp -85.02786470427139 OK ( 4.43 sec) argon11.inp -84.67837136855137 OK ( 7.80 sec) argon12.inp -84.67843111945433 OK ( 10.38 sec) argon13.inp -84.81673425605995 OK ( 5.70 sec) argon14.inp -84.69943317947229 OK ( 3.34 sec) argon-beef.inp -42.46387625350557 OK ( 13.08 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.43 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.77 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 8.32 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-3 (68 of 257) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-3 (84 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.74 sec) base2.inp -4.08611630192434 OK ( 2.98 sec) base3.inp -4.08519715577319 OK ( 6.64 sec) str1.inp -4.08612900850098 OK ( 8.57 sec) str2.inp -32.67544573650540 OK ( 46.82 sec) str3.inp -4.08521550626912 OK ( 45.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-scc-2 (61 of 257) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-4 (85 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055958 OK ( 2.92 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 2.64 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.44 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.40 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.29 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.68 sec) H2O-ls-emd-scf-restart.inp -17.08906866055958 OK ( 0.94 sec) H2O-ls-emd-mcweeny.inp -17.08906866055947 OK ( 3.17 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336581 OK ( 1.16 sec) emd-KG.inp -18.11820168769541 OK ( 2.14 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.99 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.73 sec) H2O-ls-emd-mixing.inp -17.08894042536573 OK ( 6.57 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 67.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ls-rtp (71 of 257) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-1 (86 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.12 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.09 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.93 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.03 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.38 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.40 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.09 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.31 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.55 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.31 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.38 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt (75 of 257) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw-ic-model (87 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 12.72 sec) 3H2_PBE.inp -0.79527067237614 OK ( 20.11 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 13.06 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 22.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-xc (73 of 257) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-md (88 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw-ic-model (87 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-1 (89 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 87.06 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest-force-mixing (72 of 257) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-mp2 (90 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-1 c_1.inp -45.10384660417702 OK ( 14.64 sec) c_2.inp -45.68042106170510 OK ( 22.01 sec) c_3.inp -45.66762356227650 OK ( 14.88 sec) c_4.inp -45.66762356227650 OK ( 15.63 sec) c_5.inp -46.02680478900000 OK ( 9.04 sec) c_6.inp -45.65758013574233 OK ( 9.50 sec) c_gapw.inp -302.06260708591344 OK ( 14.79 sec) c_gapwxc.inp -45.66746891470723 OK ( 13.40 sec) cn_1.inp -49.27303752714176 OK ( 22.14 sec) c_dos.inp -45.65699752126597 OK ( 70.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kp-1 (56 of 257) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-2 (91 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.31 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.32 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.13 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 0.94 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.43 sec) acn-3.inp - OK ( 1.09 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.12 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.65 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.44 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.71 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.86 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.24 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.28 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.28 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.44 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.45 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.18 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.33 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.39 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.40 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.40 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.35 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.25 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.21 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.47 sec) mfi_geo2.inp 0.0119785072 OK ( 1.17 sec) mfi_geo3.inp 0.0000039863 OK ( 1.55 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.89 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.85 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.89 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.89 sec) argon_opt_cell.inp -0.1961397698 OK ( 6.30 sec) argon_opt_cell_ks.inp -0.1951729060 OK ( 5.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.22 sec) Si_tersoff.inp -4.9278652447 OK ( 1.75 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.53 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.52 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-12 (81 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nonortho (92 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.87 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 15.02 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.33 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.21 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.22 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.80 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.87 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.40 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.37 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.43 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.76 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.71 sec) water_xTB.inp 0.185374E+00 OK ( 9.33 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-tddfpt-stda (76 of 257) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-4 (93 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314649 OK ( 0.35 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 5.18 sec) H2O-qmmm-gauss-2.inp -16.86188849951836 OK ( 0.75 sec) H2O-qmmm-gauss-3.inp -16.83342020737270 OK ( 0.88 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.65 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 0.77 sec) H2O-qmmm-gauss-6.inp -16.78375982393348 OK ( 0.75 sec) H2O-qmmm-gauss-7.inp -16.89896479548629 OK ( 0.67 sec) H2O-qmmm-gauss-8.inp -16.87501328403233 OK ( 0.76 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.69 sec) H2O-qmmm-gauss-10.inp -16.76034008277715 OK ( 0.57 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.93 sec) H2O-qmmm-gauss-12.inp -16.85836829399485 OK ( 0.80 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 1.93 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.32 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.34 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.73 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.48 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.56 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.31 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.26 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 15.73 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357933 OK ( 23.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-1 (79 of 257) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest (94 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071334 OK ( 12.06 sec) CH3-PBE0.inp -7.36936246287984 OK ( 8.70 sec) CH3-PBE0_TC.inp -7.35880126707158 OK ( 19.81 sec) CH4-HSE06.inp -8.07752172778783 OK ( 7.64 sec) CH4-HSE06_2.inp -8.07752172778784 OK ( 7.53 sec) CH4-HSE06_TC_2.inp -8.07752172778783 OK ( 12.29 sec) CH4-rsLDA.inp -8.07876568953362 OK ( 8.70 sec) CH4-PBE0.inp -8.07859057522751 OK ( 6.06 sec) CH4-PBE0_TC.inp -8.06493647354300 OK ( 12.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-wfn-fitting (74 of 257) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-7-2 (95 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887047 OK ( 29.07 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 28.68 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 18.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-2 (78 of 257) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-uks-1 (96 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 5.45 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826017 OK ( 3.85 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542262 OK ( 3.60 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826018 OK ( 4.04 sec) MD-1.inp -8.09070010110914 OK ( 16.75 sec) MD-2_OT.inp -8.08815690678229 OK ( 16.72 sec) MD-2_no_OT.inp -8.08817594713424 OK ( 16.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-4 (85 of 257) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-periodic (97 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.25 sec) H2O-rks-otcg.inp 0.00810424619528 OK ( 2.88 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.17 sec) H2O-uks-otcg.inp 0.00708256745245 OK ( 4.16 sec) H2O-rks-diag-mulliken.inp 0.04016461164775 OK ( 2.40 sec) H2O-rks-otcg-mulliken.inp 0.04016161487099 OK ( 3.14 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.37 sec) H2O-uks-otcg-mulliken.inp 0.04340807277167 OK ( 3.46 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.02 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.32 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.44 sec) H2O-uks-otcg-lowdin.inp 0.03279099851184 OK ( 1.63 sec) H2O-rks-u_ramping.inp 0.04016157904428 OK ( 6.34 sec) H2O-uks-u_ramping.inp 0.04016672561385 OK ( 10.51 sec) H2O-rks-u_ramping_reset.inp 0.04016030373197 OK ( 8.53 sec) H2O-uks-u_ramping_reset.inp 0.04016518519810 OK ( 13.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-plus_u (83 of 257) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-4 (98 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 10.66 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.85 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 9.21 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.37 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 9.51 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.11 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 9.15 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lvlshift (82 of 257) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-1 Ac.inp -24338.791030113985 OK ( 0.07 sec) Ag.inp -5315.691187428915 OK ( 0.39 sec) Al.inp -242.815232497790 OK ( 0.23 sec) Am.inp -30427.792798441511 OK ( 0.38 sec) Ar.inp -526.694446799817 OK ( 0.21 sec) As.inp -2260.822276847711 OK ( 0.32 sec) At.inp -21838.167125322670 OK ( 0.06 sec) Au.inp -19017.203789898005 OK ( 0.12 sec) Ba.inp -8135.267022793090 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252380 OK ( 0.50 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137158 OK ( 0.17 sec) Br.inp -2573.230344502085 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.06 sec) Cd.inp -4755.162250522530 OK ( 0.02 sec) Ce.inp -7580.953295739575 OK ( 0.20 sec) Cf.inp -32945.088998310348 OK ( 0.08 sec) C.inp -37.800453482379 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.06 sec) Cm.inp -32145.587504854830 OK ( 0.08 sec) Co.inp -1380.064008932948 OK ( 0.19 sec) Cr.inp -1048.280115347617 OK ( 0.20 sec) Cs.inp -7783.852858867020 OK ( 0.33 sec) Cu.inp -1660.947580362260 OK ( 0.38 sec) Dy.inp -12424.359254432246 OK ( 0.28 sec) Er.inp -13365.376348109590 OK ( 0.23 sec) Es.inp -28975.418149043009 OK ( 0.02 sec) Eu.inp -11038.900942216113 OK ( 0.27 sec) Fe.inp -1269.185907354047 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344706 OK ( 0.21 sec) Fr.inp -24256.533496930089 OK ( 0.22 sec) Ga.inp -141.305136524845 OK ( 0.07 sec) Gd.inp -10382.687670791554 OK ( 0.19 sec) Ge.inp -2076.605271023542 OK ( 0.47 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084761 OK ( 0.12 sec) Hg.inp -18489.969415112235 OK ( 0.48 sec) H.inp -0.457648648451 OK ( 0.02 sec) Ho.inp -12061.463640656371 OK ( 0.25 sec) I.inp -6277.337937891361 OK ( 0.02 sec) In.inp -5742.002592064511 OK ( 0.31 sec) Ir.inp -16809.392853649289 OK ( 0.35 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503371 OK ( 0.08 sec) La.inp -8907.178393447923 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558623 OK ( 0.14 sec) Lu.inp -13847.754838320005 OK ( 0.09 sec) Md.inp -32034.920390459109 OK ( 0.10 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992358 OK ( 0.15 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.54 sec) Nb.inp -3788.706944734590 OK ( 0.16 sec) Nd.inp -9285.360557295486 OK ( 0.47 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129009 OK ( 0.37 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846992 OK ( 0.09 sec) Np.inp -26324.227023421863 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778860 OK ( 0.18 sec) Pa.inp -25009.637645804305 OK ( 0.18 sec) Pb.inp -19523.620036653567 OK ( 0.37 sec) Pd.inp -4937.941493761924 OK ( 0.38 sec) P.inp -341.025422074613 OK ( 0.62 sec) Pm.inp -9651.249736044874 OK ( 0.24 sec) Po.inp -20670.502303047517 OK ( 0.21 sec) Pr.inp -8895.969300207924 OK ( 0.10 sec) Pt.inp -16995.855824396465 OK ( 0.13 sec) Pu.inp -27028.459891878891 OK ( 0.42 sec) Ra.inp -14723.104398983764 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.30 sec) Re.inp -15779.783125021482 OK ( 0.10 sec) Rh.inp -4682.991529519679 OK ( 0.04 sec) Rn.inp -21819.776384259454 OK ( 0.52 sec) Ru.inp -4438.882360361489 OK ( 0.22 sec) Sb.inp -6310.230407621406 OK ( 0.17 sec) Sc.inp -758.665287388327 OK ( 0.15 sec) Se.inp -2401.120959563850 OK ( 0.23 sec) Si.inp -289.360567005379 OK ( 0.22 sec) S.inp -398.093297681921 OK ( 0.22 sec) Sm.inp -10038.122558654823 OK ( 0.39 sec) Sn.inp -6019.814831869660 OK ( 0.21 sec) Sr.inp -3129.388218546492 OK ( 0.17 sec) Ta.inp -14795.474901677364 OK ( 0.24 sec) Tb.inp -11229.649115708387 OK ( 0.14 sec) Tc.inp -4206.714144398869 OK ( 0.10 sec) Te.inp -6614.277191170433 OK ( 0.32 sec) Th.inp -24362.665311389956 OK ( 0.37 sec) Ti.inp -849.069869775764 OK ( 0.26 sec) Tl.inp -18964.980392422643 OK ( 0.12 sec) Tm.inp -12943.673231341250 OK ( 0.39 sec) U.inp -25598.130377186135 OK ( 0.67 sec) V.inp -941.660675122607 OK ( 0.06 sec) W.inp -15283.018032218415 OK ( 0.23 sec) Xe.inp -5307.534782330837 OK ( 0.16 sec) Yb.inp -13395.794054369175 OK ( 0.13 sec) Y.inp -3333.557345854181 OK ( 0.10 sec) Zn.inp -1699.535304184786 OK ( 0.07 sec) Zr.inp -3536.662607697575 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-1 (86 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw (99 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-6 (100 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 1.03 sec) H2_pao_exp.inp -1.160920889695268 OK ( 8.99 sec) H2_pao_fock.inp -1.160920879098253 OK ( 8.94 sec) H2_pao_rotinv.inp -1.160920882476208 OK ( 3.07 sec) H2_pao_gth.inp -1.160920853937988 OK ( 6.69 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.82 sec) H2_pao_exp_checkgrad.inp - OK ( 1.64 sec) H2_pao_fock_checkgrad.inp - OK ( 2.23 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.56 sec) H2_pao_gth_checkgrad.inp - OK ( 5.27 sec) H2_pao_fock_checkforces.inp - OK ( 3.48 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.38 sec) H2O_hybrid_ML.inp -17.187378917546496 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-1 (89 of 257) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-1 (101 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 18.58 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 17.16 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272430 OK ( 17.34 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781666 OK ( 18.48 sec) si8_lsd_broy_stm.inp -30.92831595126392 OK ( 8.31 sec) si8_lsd_broy_wc_ene.inp 1440.4655686701 OK ( 6.48 sec) si8_lsd_broy_wc.inp 2032.3788466076 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-2 (80 of 257) done in 97.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581155 OK ( 4.04 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 3.33 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 3.09 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 6.24 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581153 OK ( 3.17 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715241 OK ( 4.12 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.53 sec) H2O-tpssx_libxc.inp -33.88300963208440 OK ( 2.64 sec) diamond_br89_libxc_uks.inp -11.06581614908316 OK ( 36.68 sec) diamond_br89_libxc.inp -11.06581614908316 OK ( 17.94 sec) H2O-tpss_lsd.inp -34.34060245665611 OK ( 7.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-libxc (77 of 257) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-2-2 (102 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-1 (103 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012313 OK ( 21.49 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 16.97 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 2.69 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 12.32 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 38.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-3 (84 of 257) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-1 (104 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361563 OK ( 13.48 sec) almo-md-full-x-then-scf.inp -136.986095054992035 OK ( 20.43 sec) almo-md-no-aspc.inp -136.473484272127422 OK ( 7.54 sec) xalmo-scf-md.inp -136.705599283542540 OK ( 14.06 sec) almo-md.inp -136.622582484211478 OK ( 8.33 sec) almo-md-wannier.inp -136.473478973445481 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-md (88 of 257) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-4 (105 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877219 OK ( 10.99 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 3.58 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839580 OK ( 7.37 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 4.91 sec) opt_basis_O_ext_init.inp -0.09704622652534 OK ( 8.56 sec) opt_basis_O_auto_gen.inp -0.09700205087820 OK ( 9.56 sec) opt_basis_O_num_func.inp -0.09706587666928 OK ( 8.56 sec) RI_MP2_CH3_auto.inp -7.283986189880473 OK ( 4.76 sec) RI_MP2_H2O_svd.inp -17.049450979836433 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-mp2 (90 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kind (106 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.16 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549280 OK ( 0.32 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310796 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742065 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.32 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.50 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.24 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735509 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.44 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.51 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.50 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 0.79 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 1.03 sec) UO2-2x2x2-genpot_units.inp -77.461096432231315 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232667 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309727 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722217 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219341 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.32 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101447 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.44 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.73 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.31 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115207 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089852 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232652 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543828 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549223 OK ( 0.25 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499245 OK ( 0.32 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.37 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067510 OK ( 0.21 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845270 OK ( 0.60 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851864 OK ( 0.21 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855587 OK ( 0.23 sec) UO2-4x4x4-fixd.inp -619.588154772235725 OK ( 0.66 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.06 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.14 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.17 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-7-2 (95 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-polar (107 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nonortho graphite.inp -0.195249325146E+02 OK ( 1.24 sec) graphite2.inp -0.197272966936E+02 OK ( 1.35 sec) graphite3.inp -0.195249325148E+02 OK ( 1.36 sec) graphite-stm.inp - OK ( 12.01 sec) graphite-lumo.inp -15.517030 OK ( 2.94 sec) graph_b111.inp 2.15956187930E+01 OK ( 16.96 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 22.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nonortho (92 of 257) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-5 (108 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.01 sec) CH4-PBE0_TC.inp -7.94392207394999 OK ( 5.33 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 6.07 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 9.40 sec) CH4-PBE0_TC_LRC.inp -7.96099821193449 OK ( 7.24 sec) farming-1.inp - OK ( 10.93 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853426 OK ( 1.55 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 9.46 sec) wB97X-V.inp -1.11098988553848 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-4 (98 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-1 (109 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.30 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.44 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.15 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.33 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.57 sec) no-gapw-1.inp 0.243661E+04 OK ( 3.90 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.75 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.33 sec) no-gapw-4.inp 0.329467E+03 OK ( 3.55 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.47 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.41 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.29 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 3.47 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 3.83 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.89 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.81 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.52 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.24 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.22 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.52 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.11 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-6 (100 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-2 (110 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247673 OK ( 2.36 sec) ZrF2-PM6.inp -986.05934590950574 OK ( 0.50 sec) Hg_cat.inp -17.60873200000000 OK ( 0.09 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087855 OK ( 0.16 sec) FeC.inp -545.05816363206486 OK ( 0.13 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.10 sec) FeH_8cat.inp -46.77363824958209 OK ( 0.12 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 1.99 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247673 OK ( 2.01 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.00 sec) c2h5cl.inp -567.95662868872785 OK ( 8.39 sec) sio2.inp -655.26147156431932 OK ( 2.91 sec) stp1.inp -1789.84713338782581 OK ( 0.16 sec) stp2.inp -1866.80999960499639 OK ( 0.21 sec) stp3.inp -1830.57737362865350 OK ( 0.19 sec) stp4.inp -1855.59205973407529 OK ( 0.16 sec) stp6.inp -1789.84713338782581 OK ( 0.13 sec) scan_zn_1w_cp2k.inp -282.31129947389252 OK ( 1.91 sec) zn_1w_debug.inp -329.29454943711676 OK ( 9.24 sec) H2O-32.inp -10178.11028409466417 OK ( 5.54 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.24 sec) 2h2o_disp1.inp -649.05174548613786 OK ( 0.14 sec) 2h2o_disp2.inp -649.05174548613786 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-2-2 (102 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-1 (111 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 5.25 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 5.21 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.90 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.66 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.92 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.01 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 5.87 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.06 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 5.49 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.12 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 5.63 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-uks-1 (96 of 257) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-4 (112 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.36 sec) mol.inp -0.713831957463E+02 OK ( 18.69 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.22 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.16 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.09 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 0.98 sec) water_3_full.inp -12.8190719912 OK ( 0.59 sec) water_3_full_num.inp -12.8190719693 OK ( 0.68 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.17 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.04 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.19 sec) zwitt.inp -0.336338875788E+02 OK ( 3.06 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.08 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.86 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.85 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest (94 of 257) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-4 (113 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504458429 OK ( 2.66 sec) H2O-trunc-auto.inp -75.99943504458420 OK ( 2.71 sec) H2O-coul-0.inp -76.02314790926968 OK ( 1.76 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.68 sec) CH3-trunc-auto.inp -39.13005530688504 OK ( 3.47 sec) CH3-trunc-1.inp -39.36116309707274 OK ( 4.22 sec) CH3-trunc-auto-md.inp -0.387264302079E+02 OK ( 8.24 sec) CH3-coul-0.inp -39.39910229689028 OK ( 3.89 sec) h2o-respa.inp -76.02310918725310 OK ( 17.30 sec) h2o-respa_restart.inp -76.02267217093851 OK ( 10.97 sec) H2O-id-auto.inp -88.00800458675090 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-periodic (97 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-3 (114 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-4 CO.inp -111.98853660284649 OK ( 0.68 sec) CO_xastpxfh.inp -92.34078808086232 OK ( 1.68 sec) CO_xastpxfh_locall.inp -92.76703520816109 OK ( 2.30 sec) CO_xastpxfh_150Ry.inp -92.84739365620250 OK ( 3.10 sec) CO_xastpxfh_pdos.inp -92.34078808086232 OK ( 2.05 sec) H2O_gpw.inp -17.10774257570855 OK ( 3.03 sec) Ne-BP.inp -128.04346037104051 OK ( 1.39 sec) H2O_gpw_full_gapw.inp -17.10774257570853 OK ( 3.02 sec) H2O_Onopaw.inp -17.10774257570876 OK ( 3.27 sec) H2O_allnopaw.inp -16.14000416634561 OK ( 29.66 sec) H2O_Hnopaw_pp.inp -14.67461500143094 OK ( 0.52 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.50 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.70 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.67 sec) H2O_Onopaw_gop.inp -17.10699808931171 OK ( 2.73 sec) Fe.inp -1169.32261586005689 OK ( 0.78 sec) H2O_constant_extpot_GAPW.inp -17.15693243216127 OK ( 4.00 sec) H2O_uniform_efield_GAPW.inp -17.15696477358688 OK ( 6.56 sec) O2_xas_beta_spin.inp -20.79715367779695 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-4 (93 of 257) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-2 (115 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005917 OK ( 5.53 sec) H2_dist_0.9_pao.inp -1.153696829899783 OK ( 5.55 sec) H2_dist_1.2_pao.inp -1.105593015895772 OK ( 5.05 sec) H2_dist_0.9_GP.inp -1.153605590906296 OK ( 0.57 sec) H2_dist_0.9_NN.inp -1.153602373738027 OK ( 2.72 sec) H2_dist_0.9_LAZY.inp -1.153510619362345 OK ( 0.74 sec) H2_GP_pot_checkforces.inp - OK ( 4.42 sec) H2_GP_overlap_checkforces.inp - OK ( 3.73 sec) H2_GP_r12_checkforces.inp - OK ( 4.09 sec) H2_LAZY_checkforces.inp - OK ( 4.39 sec) H2_NN_r12_checkforces.inp - OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-4 (105 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-3 (116 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-1 H2O.inp -17.13993294347300 OK ( 1.54 sec) H2O-print.inp -17.13993294347304 OK ( 3.09 sec) H2O-OT-1.inp -17.13993288711862 OK ( 1.72 sec) H2O-OT-2.inp -17.13993271169244 OK ( 1.22 sec) H2O-OT-3.inp -17.14010565296114 OK ( 4.65 sec) H2O-OT-4.inp -17.13983663796177 OK ( 0.85 sec) H2O-OT-5.inp -17.14028120016564 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441038945 OK ( 2.52 sec) H2-1.inp -0.81434928939898 OK ( 2.06 sec) H2-2.inp -0.80551808334131 OK ( 1.54 sec) H2-3.inp -0.81893458480549 OK ( 2.03 sec) Ar-14.inp -20.95260103651521 OK ( 0.28 sec) Ar-15.inp -20.94915328744419 OK ( 0.40 sec) Ar-16.inp -20.95260103651521 OK ( 0.29 sec) Ar-17.inp -20.94915310647788 OK ( 0.32 sec) Ar-18.inp -20.95260103651521 OK ( 0.30 sec) Ar-19.inp -20.94915329488904 OK ( 0.37 sec) Ar-20.inp -20.95260103651521 OK ( 0.28 sec) Ar-21.inp -20.94915329581137 OK ( 0.34 sec) H2O-7.inp -16.61131960956055 OK ( 0.37 sec) H2O-8.inp -16.81098263922691 OK ( 1.28 sec) H2O-9.inp -16.81101028393630 OK ( 0.84 sec) H2O-10.inp -16.81101154661028 OK ( 0.94 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 2.46 sec) H2O-OT-ASPC-2.inp -17.13994191008368 OK ( 2.07 sec) H2O-OT-ASPC-3.inp -17.13994199189055 OK ( 2.61 sec) H2O-OT-ASPC-4.inp -17.13994198373831 OK ( 2.70 sec) H2O-OT-ASPC-5.inp -17.13993068768177 OK ( 1.40 sec) H2O-OT-ASPC-6.inp -17.13941008477999 OK ( 1.41 sec) H2O-bs_input.inp -17.13993294347304 OK ( 1.48 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.22 sec) H2O-broyden-2.inp -17.16049547987237 OK ( 2.22 sec) H2O-inverse_up.inp -17.14017488222622 OK ( 1.89 sec) H2O-magnetic.inp 0.00000000 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-1 (101 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hole-funct (117 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414027 OK ( 0.81 sec) H2O-gapw-all.inp -75.88129901177510 OK ( 0.85 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.32 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.33 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.37 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 2.27 sec) H2S-gapw.inp -11.26886317831779 OK ( 0.71 sec) HF_gapw_all_LB.inp -98.78814781392236 OK ( 0.70 sec) OF_gapw_all_lsd_LB.inp -174.10093735008610 OK ( 1.92 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.40 sec) He2-all.inp -5.00398521082511 OK ( 0.65 sec) He2-all-md.inp -5.02915069972228 OK ( 3.46 sec) H2O-gapw-gth-pvh.inp -17.16034506414027 OK ( 0.81 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 1.72 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.56 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.57 sec) Be_GAPW.inp -14.78558413889653 OK ( 0.49 sec) Na_atom.inp -154.80563563672936 OK ( 3.05 sec) h2o_dist.inp -17.10541211309396 OK ( 2.17 sec) H2S-gapw-gop.inp -11.25667348799470 OK ( 1.96 sec) H2S-gapw-ot.inp -11.03318649928664 OK ( 0.88 sec) H2S-gapw-gop-ot.inp -11.25777225805328 OK ( 2.43 sec) xrd.inp - OK ( 0.92 sec) HF_gapw_TPSS.inp -100.48684877597205 OK ( 37.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw (99 of 257) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/MC/regtest (118 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703095 OK ( 14.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sccs-2 (115 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-2 (119 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-1 CO.inp -110.24233125201546 OK ( 0.30 sec) CO_xastphh.inp -100.25171072116751 OK ( 0.57 sec) CO_xastphh_r.inp -90.51322995242360 OK ( 1.11 sec) CO_xastpfh.inp -79.09997117400229 OK ( 1.44 sec) CH3SH_xastpfh_overlap.inp -430.51912534155173 OK ( 16.76 sec) CH3SH_xastpfh_list.inp -430.51907934798260 OK ( 4.48 sec) c8_pmix_gapw_all.inp -302.63376739633344 OK ( 8.02 sec) c8_pmix_gapw_all_xashh.inp -297.77088288775252 OK ( 6.11 sec) c8_broy_gapw_all.inp -303.76231051465561 OK ( 1.88 sec) c8_broy_gapw_all_xashh.inp -296.95066303780760 OK ( 15.39 sec) CO_xastpfh_gsot.inp -79.09997113686551 OK ( 2.23 sec) CO_xastpflex.inp -104.77564814878789 OK ( 5.37 sec) CO_xastpflex_c0.3l0.7.inp -96.35021358044553 OK ( 0.81 sec) CO_xastpflex_c0.3.inp -96.24333752598545 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-1 (103 of 257) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-bs (120 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kind ch2o_1.inp -22.56644338703134 OK ( 0.69 sec) ch2o_2.inp -22.56644338703134 OK ( 0.67 sec) ch2o_3.inp -59.93603129436971 OK ( 0.71 sec) ch2o_4.inp -59.93603129436948 OK ( 0.66 sec) ch2o_5.inp -22.56644338703136 OK ( 0.64 sec) ch2o_6.inp -59.93603129436968 OK ( 0.76 sec) ch2o_7.inp -22.56644338703134 OK ( 0.73 sec) ch2o_8.inp -22.56644338703134 OK ( 0.69 sec) ch2o_9.inp -22.56644338703134 OK ( 0.52 sec) H2_upf.inp -1.13501865189588 OK ( 8.57 sec) H2O_upf.inp -17.11483044255617 OK ( 13.70 sec) CH2O_upf.inp -22.74204128037544 OK ( 18.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-kind (106 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-filtermat (121 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.52 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.78 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.41 sec) H2O_md_polar.inp 0.635494006655 OK ( 24.83 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.20 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.16 sec) h2o_LRraman_LRI.inp 0.004262664083 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-polar (107 of 257) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-4 (122 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276494 OK ( 8.17 sec) CH3_GPW.inp -7.299545357478633 OK ( 12.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-3 (114 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-7 (123 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725427749 OK ( 6.80 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 7.83 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 19.72 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 20.14 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467385 OK ( 1.82 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 1.61 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550852 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-1 (104 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-pol (124 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560505 OK ( 4.59 sec) almo-no-deloc.inp -137.557304847837088 OK ( 4.20 sec) s-almo-no-deloc.inp -376.101195108669060 OK ( 7.32 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437611 OK ( 7.50 sec) FH-chain.inp -98.108319996507760 OK ( 4.03 sec) ion-pair.inp -115.006279639490828 OK ( 45.16 sec) LiF.inp -127.539319485674838 OK ( 20.54 sec) zero-electron-frag.inp -98.728605260075256 OK ( 6.70 sec) matrix-iterate.inp -127.379124535160557 OK ( 26.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-2 (91 of 257) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-6 (125 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668838062 OK ( 5.99 sec) Al2O3.inp -202.455703790514008 OK ( 4.66 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.34 sec) Co_complex.inp -134.129933982060720 OK ( 1.45 sec) N3_rp_md.inp -270.165560049589089 OK ( 9.83 sec) N3_dp_md.inp -270.165693708852132 OK ( 9.21 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 8.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-4 (113 of 257) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.42 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.47 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.55 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.99 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.33 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.56 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.48 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.78 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.78 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.96 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.41 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.87 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-1 (109 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-2 (126 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-2-1 (127 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 4.70 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832586 OK ( 5.14 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.04 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.01 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.38 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730599 OK ( 1.88 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 0.80 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835270 OK ( 4.81 sec) CH_GV09_1.0.inp -4.43307760724242 OK ( 7.79 sec) H2O_GV09_1.0.inp -13.36025091212553 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hole-funct (117 of 257) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-2 (128 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 3.54 sec) almo-guess.inp -137.653042892982569 OK ( 9.42 sec) almo-scf.inp -137.652214083391300 OK ( 9.66 sec) almo-d.inp -85.963944793056839 OK ( 11.11 sec) almo-fullx.inp -137.653899517152837 OK ( 4.03 sec) almo-fullx-then-scf.inp -137.653043387272305 OK ( 6.78 sec) almo-then-wannier.inp -137.653091045559279 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-1 (111 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sparsity (129 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 17.78 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.04 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.49 sec) arginine.inp 0.109450724370E+00 OK ( 0.21 sec) arginine0.inp 0.115267385339E+00 OK ( 0.24 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.24 sec) water_reord.inp 0.183700943310E-02 OK ( 1.03 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.32 sec) liquid.inp -0.857747949868E+02 OK ( 1.58 sec) wat125.inp -0.201482786158E+01 OK ( 0.55 sec) wat125_Tanneal.inp 125.766658 OK ( 0.48 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.51 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.77 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.28 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.15 sec) acn-2.inp - OK ( 1.08 sec) H2OFe-5_75-2.inp - OK ( 0.60 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-5 (108 of 257) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-2 (130 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.43 sec) N3-2.inp -29.65932125325839 OK ( 1.76 sec) N3-3.inp -29.49104040671558 OK ( 2.06 sec) N3-4.inp -29.21393266856225 OK ( 1.97 sec) N3-5.inp -29.50636857424957 OK ( 3.98 sec) N3-6.inp -29.47155900769478 OK ( 2.07 sec) N3-7.inp -29.34245996476021 OK ( 2.54 sec) N3-8.inp -27.49588880541654 OK ( 1.93 sec) N3-9.inp -29.51855129848756 OK ( 1.52 sec) N3-10.inp -29.76885496566531 OK ( 0.93 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.56 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.70 sec) H-1.inp -0.48747822927139 OK ( 0.23 sec) H-2.inp -0.48747588716604 OK ( 0.26 sec) H2O-1.inp -15.42239209735924 OK ( 0.32 sec) H2O.inp -17.16150637179356 OK ( 1.11 sec) H2O-dist-1.inp -34.28553811389403 OK ( 0.74 sec) H2O-dist-2.inp -34.28553811389402 OK ( 0.70 sec) H2O-dist-3.inp -34.28553811389403 OK ( 0.67 sec) H2O-dist-4.inp -34.28553811389403 OK ( 0.71 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.27 sec) H2_trip.inp -0.71619563505474 OK ( 0.65 sec) C-sic-1.inp -5.25260234791280 OK ( 1.18 sec) C-sic-2.inp -5.28420620593522 OK ( 0.84 sec) C_ot.inp -5.33746454516260 OK ( 0.40 sec) C_fermi.inp -5.34109284627951 OK ( 0.39 sec) Al_fermi.inp -8.17296838739046 OK ( 3.50 sec) H2O-plan-2.inp - OK ( 1.84 sec) H2O-plan-3.inp - OK ( 17.58 sec) H2O-broy.inp -15.92280592863552 OK ( 0.57 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-2 (110 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-2 (131 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.84 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.15 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.43 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.28 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.65 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 4.06 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.01 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.30 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 4.29 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.67 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.37 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 1.77 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.19 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.04 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.31 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 1.33 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 1.89 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 1.78 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.00 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.00 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.71 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.37 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.41 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.02 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.58 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.85 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-4 (112 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest (132 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507716 OK ( 4.45 sec) H2O_DSD-BLYP.inp -76.311305833142086 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-2 (131 of 257) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-1 (133 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743438 OK ( 2.18 sec) H2O-3.inp -23.374149178307945 OK ( 6.36 sec) N3-rp_colvar.inp -270.215634431172816 OK ( 8.46 sec) Periclase.inp -44.998481897025613 OK ( 2.63 sec) Periclase_2.inp -42.823082156795863 OK ( 6.42 sec) H2O-MNDO-KDSOd.inp -351.37908064005393 OK ( 2.29 sec) LM-KSDO.inp -5270.28169316244475 OK ( 4.39 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 5.51 sec) SiO2.inp -2190.75485771895046 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-2 (119 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-dm (134 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.66 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.24 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.29 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 5.94 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.57 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.44 sec) no_list-1.inp 0.111931E+04 OK ( 3.52 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.48 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.97 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.91 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.80 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.30 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-4 (122 of 257) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-md-extrap (135 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833877386 OK ( 11.03 sec) cu2cl6_m3_std.inp -169.43148332887364 OK ( 11.34 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859166 OK ( 11.58 sec) cu2cl6_m3_clp6cud9.inp -183.76051965976922 OK ( 10.79 sec) o2.inp -31.67129696553779 OK ( 11.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-bs (120 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-3 (136 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.04 sec) c2h4.inp -311.78373390456755 OK ( 0.05 sec) ch2o.inp -475.58698781898636 OK ( 0.06 sec) ch4.inp -180.05471494670994 OK ( 0.04 sec) ch4-restart.inp -180.05471494670991 OK ( 0.02 sec) h2o.inp -348.56201315272011 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.28 sec) h2op.inp -325.35457974557693 OK ( 0.08 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.19 sec) nh4.inp -256.98965446201566 OK ( 0.12 sec) st.inp -2068.33296097918947 OK ( 0.55 sec) ch4-ot.inp -180.05385433112991 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 4.57 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.29 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.26 sec) hf_z.inp -499.28113628477752 OK ( 0.21 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.44 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375430 OK ( 0.18 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.17 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.16 sec) md.inp -233.396761017508652 OK ( 3.34 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.33 sec) hcl.inp -279.22122951626682 OK ( 2.94 sec) hcl_ot.inp -279.22471953347070 OK ( 9.15 sec) hcl_z.inp -279.21403016786428 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-2-1 (127 of 257) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-3 (137 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587653 OK ( 1.11 sec) Ar-ref-2.inp -42.09263109461510 OK ( 1.27 sec) Ar-ref-3.inp -42.11488990470006 OK ( 7.81 sec) Ar-ref-4.inp -42.28547136845742 OK ( 9.80 sec) Ar-ref-5.inp -42.11488990470009 OK ( 3.81 sec) Ar-ref-6.inp -42.28547136845744 OK ( 4.24 sec) Ar-ref-7.inp -42.28547136845743 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sparsity (129 of 257) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-2 (138 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400325 OK ( 6.27 sec) si8_broy_kry.inp -31.06534449791099 OK ( 8.58 sec) si8_broy_kry_r.inp -31.06537126808047 OK ( 18.33 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.66 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 5.15 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 10.76 sec) md-01.inp -0.116386167908E+01 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-7 (123 of 257) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-epr-1 (139 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.94 sec) deca_cg.inp -0.710872118265616 OK ( 0.51 sec) deca_sc.inp -0.252779471272460 OK ( 0.72 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949824 OK ( 2.43 sec) nacl_sc.inp -160.303854183861347 OK ( 5.68 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.86 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.64 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.02 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-pol (124 of 257) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-4 (140 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.09 sec) MC_QS_restart.inp -51.34909000 OK ( 3.81 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.62 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.28 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.42 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.48 sec) virial.inp -.723498E+03 OK ( 0.59 sec) hmc.inp -2.49775342 OK ( 15.46 sec) MC_QS_cluster.inp -123.50714373283110 OK ( 41.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/MC/regtest (118 of 257) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-3 (141 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641254885 OK ( 14.07 sec) Si_bulk8-2.inp -31.297821641307092 OK ( 14.46 sec) Si_bulk8-3.inp -31.297821641289463 OK ( 13.27 sec) Si_bulk8-4.inp -31.297821641255315 OK ( 13.66 sec) Si_bulk8-5.inp -31.297821641850074 OK ( 13.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-filtermat (121 of 257) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-3 (142 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287983 OK ( 6.09 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371469 OK ( 7.05 sec) CH3-BP-CAUCHY.inp -7.36936246287983 OK ( 7.07 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 7.34 sec) CH4-BP-MO_DIAG.inp -8.07859057522751 OK ( 4.62 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522751 OK ( 4.36 sec) CH4-BP-NONE.inp -8.07630758920433 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-2 (130 of 257) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-excl-R (143 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319557 OK ( 4.44 sec) CH3_B2PLYP_allelec.inp -39.834792818663693 OK ( 10.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-3 (136 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-3 (144 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.33 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.02 sec) JAC_distr.inp -0.123353543684E+03 OK ( 17.06 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.41 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.26 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.55 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.25 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.83 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.76 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.68 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.65 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.22 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.19 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.25 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.36 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.25 sec) cubane_15.inp 0.1143720633 OK ( 0.52 sec) cubane_0.inp 0.1143720633 OK ( 0.56 sec) cf_genpot_debug.inp - OK ( 0.28 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.18 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.33 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.56 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.06 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 ( 0.51 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.53 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.37 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.51 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-6 (125 of 257) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-excl-G (145 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.06 sec) ch2o.inp -475.58698781898755 OK ( 0.08 sec) ch4.inp -180.05471494670994 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.17 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.26 sec) h2op.inp -325.35457974557693 OK ( 0.08 sec) hcn.inp -346.49686119222844 OK ( 0.05 sec) hf.inp -499.98506659307856 OK ( 0.20 sec) nh4.inp -256.98965446201572 OK ( 0.10 sec) st.inp -2068.33296099509835 OK ( 0.72 sec) ch4-ot.inp -180.05385433112991 OK ( 0.23 sec) h2o_lsd-ot.inp -348.56201309940320 OK ( 3.81 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509693 OK ( 0.25 sec) NO2-ROKS.inp -746.41195754912064 OK ( 0.23 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.05 sec) h2op_2.inp -329.25843415467216 OK ( 0.75 sec) h2po4.inp -2630.34613336777602 OK ( 2.94 sec) geom.inp -5484.98115383717959 OK ( 4.78 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700595 OK ( 0.19 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.20 sec) H2O-MNDOD.inp -351.41062850631874 OK ( 0.27 sec) hcl.inp -277.98253318495546 OK ( 0.06 sec) brcl.inp -421.70439235613486 OK ( 0.09 sec) sih_x.inp -96.26092844300443 OK ( 0.06 sec) sih_y.inp -96.26092844300445 OK ( 0.06 sec) tio.inp -349.24954119989445 OK ( 0.07 sec) tio_noheader.inp -349.24954119989445 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232279437 OK ( 1.20 sec) h2o_gks_e.inp -312.28506268669315 OK ( 1.11 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.55 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.58 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.57 sec) dimer_atprop.inp -697.08211512092680 OK ( 0.94 sec) h2o_vib.inp 1922.908930 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest (132 of 257) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-2 (146 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.40 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.39 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.28 sec) H2_curvy-1.inp -27.808687287776717 OK ( 2.65 sec) H2_curvy-2.inp -27.808687287776717 OK ( 7.39 sec) H2_curvy-3.inp -27.808687287776717 OK ( 2.64 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 0.79 sec) H2O-ewindow-01.inp -17.178459065026129 OK ( 7.72 sec) H2O-dft-ecube.inp -51.496123149380814 OK ( 5.29 sec) H2O-dipole.inp 0.48621123 OK ( 3.80 sec) H2O-restart-write.inp -51.496123149380814 OK ( 3.48 sec) H2O-restart-read.inp -51.496123418413539 OK ( 1.65 sec) H2O-restart-read-curvy.inp -51.496124073690233 OK ( 2.44 sec) H2O-curvy-prop.inp -17.163926787928457 OK ( 4.18 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.32 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.35 sec) ch4_DIIS-TRS4.inp -7.995026750654164 OK ( 0.79 sec) cho_DIIS-TRS4.inp -22.137028020221521 OK ( 1.20 sec) C_TRS4.inp -5.308652362861568 OK ( 39.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-3 (116 of 257) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lrigpw (147 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 7.80 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 8.67 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 11.06 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230291 OK ( 1.84 sec) Ar_neumann.inp -21.07453252008573 OK ( 24.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-1-2 (126 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lrigpw-2 (148 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021504 OK ( 1.36 sec) extrap-2.inp -34.29743946995540 OK ( 1.65 sec) extrap-3.inp -34.29743946992273 OK ( 1.46 sec) extrap-4.inp -23.96820620699228 OK ( 1.58 sec) extrap-5.inp -34.29743946992069 OK ( 1.49 sec) extrap-6.inp -34.29743970375889 OK ( 1.47 sec) extrap-7.inp -24.76638357918311 OK ( 1.80 sec) extrap-8.inp -34.29743792263049 OK ( 1.30 sec) extrap-9.inp -34.29743942804858 OK ( 1.73 sec) extrap-10.inp -34.29743946992066 OK ( 1.67 sec) extrap-1-far.inp -34.03789069166168 OK ( 1.50 sec) extrap-2-far.inp -34.03789067208713 OK ( 1.39 sec) extrap-3-far.inp -34.03789067213881 OK ( 1.38 sec) extrap-4-far.inp -34.03789067210360 OK ( 1.37 sec) extrap-5-far.inp -34.03789067213880 OK ( 1.35 sec) extrap-6-far.inp -34.03789055570327 OK ( 1.29 sec) extrap-7-far.inp -34.03789064672603 OK ( 1.58 sec) extrap-8-far.inp -34.03789067213796 OK ( 1.24 sec) extrap-9-far.inp -34.03789088339543 OK ( 1.72 sec) extrap-10-far.inp -34.03789067213881 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-md-extrap (135 of 257) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-3 (149 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523586 OK ( 7.03 sec) CH3-BP-NONE_DM.inp -7.36784986947988 OK ( 6.63 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 7.99 sec) CH4-BP-NONE_DM.inp -8.07630758920452 OK ( 4.31 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 4.96 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826017 OK ( 3.92 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-dm (134 of 257) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw-cubic (150 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 1.78 sec) H2-big-2.inp -27.808422055526421 OK ( 1.65 sec) H2-big-3.inp -27.808586398678511 OK ( 1.77 sec) H2-big-4.inp -27.808505168773515 OK ( 1.68 sec) H2-big-5.inp -18.233645147453288 OK ( 0.74 sec) H2-big-6.inp -18.233645147453288 OK ( 0.66 sec) H2-big-7.inp -27.808422055039291 OK ( 3.30 sec) H2-big-8.inp -27.808422055039291 OK ( 2.82 sec) H2-big-9.inp -27.808395635729635 OK ( 1.71 sec) H2-big-10.inp -27.861567560802602 OK ( 7.63 sec) H2-big-11.inp -27.861590186666021 OK ( 14.97 sec) H2-big-12.inp -27.808422055039291 OK ( 1.83 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.24 sec) H2-big-nimages.inp -27.808422055039298 OK ( 1.75 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.04 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-1 (133 of 257) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-1 (151 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.12 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.77 sec) nh3-meta-ref.inp - OK ( 0.38 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.68 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.66 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.72 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.72 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.63 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.75 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.98 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.24 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.19 sec) loop.inp -0.110975214201E+01 OK ( 0.42 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.13 sec) cycbut.inp 0.146699955633E+00 OK ( 0.13 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.08 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.12 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.96 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.25 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.26 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.17 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.24 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.77 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.73 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.19 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.72 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.67 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.77 sec) nh3-meta-walks_2r.inp 0.146633526506E-01 OK ( 0.59 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424983 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-4 (140 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-4 (152 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 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 ( 0.15 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 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 -0.040180698535281 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.11 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-excl-R (143 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-3 (153 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.35 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.62 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.21 sec) al2o3.inp -0.281494799779E+03 OK ( 0.82 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.12 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.39 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.45 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.50 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.46 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.28 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.19 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.53 sec) NaCl.inp -0.754271873807E+02 OK ( 0.59 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.51 sec) water_2_TS.inp -0.0007023080 OK ( 3.04 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.95 sec) argon.inp -0.0001787063 OK ( 2.19 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.42 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.45 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.91 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-3 (141 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-4 (154 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/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 ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.11 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.12 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-excl-G (145 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/LIBTEST (155 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.66 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.97 sec) dftd3_t6.inp -84.2986351038 OK ( 3.81 sec) dftd3_t7.inp -84.2986244998 OK ( 4.39 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.63 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.57 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.41 sec) dftd3_t11.inp -84.2986400085 OK ( 4.45 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.57 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.66 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.64 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.78 sec) argon-vdW-DF1.inp -85.04054534692295 OK ( 1.47 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.45 sec) argon-vdW-DF-cx.inp -84.54205188165938 OK ( 1.48 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.45 sec) argon-vdW-DF-optB88.inp -84.83650261177550 OK ( 2.59 sec) argon-vdW-DF-optPBE.inp -84.83934531956025 OK ( 2.65 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.39 sec) argon-vdW-DF-cx0p.inp -42.30331559084036 OK ( 23.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-2 (128 of 257) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-5-vib (156 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.90 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.11 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.04 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.22 sec) H2Om.inp -75.90112324269103 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-epr-1 (139 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-stress (157 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868781 OK ( 5.62 sec) Ru.inp -15.9518066199 OK ( 1.99 sec) Ru_basis.inp -15.951806619855 OK ( 0.04 sec) Ru_conf.inp -15.9897774741 OK ( 3.15 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.05 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 ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.20 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0625616303 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.70 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766750982 OK ( 2.85 sec) C.inp -37.799871796427 OK ( 0.20 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-2 (146 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-1 (158 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842997 OK ( 4.63 sec) H2O-meta.inp -17.16168353866069 OK ( 4.15 sec) H2O-meta_res0.inp -17.16173774136885 OK ( 1.70 sec) H2O-meta_res1.inp -17.16200759021138 OK ( 1.07 sec) H2O-meta_res2.inp -17.16019189141382 OK ( 2.75 sec) H2O-meta_res3.inp -17.16211383662714 OK ( 3.01 sec) H2O-tpss.inp -34.47564039700802 OK ( 2.52 sec) H2O-tpss_new.inp -34.47564039700802 OK ( 2.16 sec) farming.inp - OK ( 5.21 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.52 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.74 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-2 (138 of 257) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-4 (159 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 27.96 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042430 OK ( 15.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ps-implicit-2-3 (137 of 257) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-2 (160 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223290 OK ( 5.63 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401864 OK ( 2.46 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312681 OK ( 2.44 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702191 OK ( 6.58 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245473470 OK ( 2.26 sec) Li-hybrid-MCY3.inp -7.46323602712927 OK ( 10.04 sec) Ne-hybrid-MCY3.inp -128.86159937476847 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-3 (142 of 257) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-3 (161 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346207079237 OK ( 8.65 sec) H2O_B2PLYP.inp -76.294872753304574 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-double-hybrid-1 (151 of 257) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-5 (162 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.21 sec) C4H10-qmmm-gauss-1.inp -27.99615935897855 OK ( 0.65 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.70 sec) C4H10-qmmm-gauss-3.inp -16.28646466174809 OK ( 1.22 sec) C4H10-qmmm-gauss-4.inp -14.20640099563068 OK ( 1.25 sec) C4H10-qmmm-gauss-5.inp -14.20640099563060 OK ( 1.54 sec) C4H10-qmmm-gauss-6.inp -14.20640099562850 OK ( 1.51 sec) C4H10-qmmm-gauss-7.inp -14.93841856837060 OK ( 1.51 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.79 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.85 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.91 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.14 sec) sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 1.81 sec) sio2-qmmm-gauss-2.inp -487.31898448595399 OK ( 1.95 sec) sio2-qmmm-gauss-3.inp -488.02714102071286 OK ( 1.19 sec) constr.inp -28.2314151411 OK ( 4.18 sec) C4H10-qmmm-gauss-12.inp -14.20640099563049 OK ( 1.33 sec) constr_hb_mm.inp -30.72831524249982 OK ( 2.83 sec) constr_hb_qm.inp -30.55019251858397 OK ( 2.66 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-3 (144 of 257) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-laplace-mp2 (163 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462202 OK ( 11.21 sec) H2O_ADMM_MP2.inp -17.098151921346112 OK ( 13.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-4 (152 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-1 (164 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.04 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 ( 0.05 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.13 sec) c_27_TiS2.inp - OK ( 0.04 sec) c_27_TlF.inp - OK ( 0.02 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.10 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 ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.25 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.19 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.05 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-3 (153 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rpa-cubic-scaling (165 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.05 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.11 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 ( 0.10 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.06 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 ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.05 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 ( 0.06 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.12 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.25 sec) c_27_CaCl2.inp - OK ( 0.02 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-2 (160 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-3 (166 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 4.43 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522751 OK ( 4.21 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 5.46 sec) CH4-BP-CAUCHY.inp -8.07859057522751 OK ( 4.28 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 5.04 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 4.83 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003716264 OK ( 4.94 sec) admm_dbcsr_thread_dist.inp -217.92583344338718 OK ( 10.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-3 (149 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-2 (167 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 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 ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 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 ( 0.03 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 ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.01 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 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 ( 0.02 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-5 (162 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-3 (168 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.25 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.13 sec) c_32_Ca33Ge.inp - OK ( 0.12 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.46 sec) c_32_Cr23C6.inp - OK ( 0.45 sec) c_32_Cr3Si.inp - OK ( 0.05 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.13 sec) c_32_fluorite.inp - OK ( 0.15 sec) c_32_Ga4Ni3.inp - OK ( 0.33 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.24 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.14 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.20 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.31 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.28 sec) c_32_UB12.inp - OK ( 0.22 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.17 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.40 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-4 (159 of 257) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-2 (169 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-3 CO.inp -113.27555193628851 OK ( 2.76 sec) CO_xastpxhh.inp -103.60211898341117 OK ( 7.36 sec) CO_xastpval.inp -113.27555193676089 OK ( 0.60 sec) CO_xastpxhh_loclist.inp -89.94440214381611 OK ( 1.47 sec) CO_xes_core1homo0.inp -112.77416154443702 OK ( 3.49 sec) CO_xes_core0.5.inp -103.51266887220275 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-3 (161 of 257) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-3 (170 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 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 ( 0.10 sec) wat_md_vib_init.inp 165.643771 OK ( 0.06 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.45 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.86 sec) N3dye_vib_bfgs.inp 1503.828647 OK ( 3.26 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 1.24 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.39 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.15 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.24 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-5-vib (156 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-15 (171 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731291699 OK ( 10.00 sec) H2_tz2p_lri_diag.inp -1.05776908391952 OK ( 3.55 sec) H2_tz2p_lri_ot.inp -1.10263848158055 OK ( 3.19 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.17 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.27 sec) O2_debug_ints.inp - OK ( 2.49 sec) H2O_lri_stress.inp -17.14960221355643 OK ( 2.17 sec) H2O_lri_inv_autoselect.inp -17.14529622380521 OK ( 1.09 sec) H2O_lri_shg.inp -10.25090613732701 OK ( 1.33 sec) H2O_lri_molopt.inp -17.16068955229208 OK ( 12.35 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lrigpw (147 of 257) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679372E+00 OK ( 11.41 sec) ch3.inp 2.83902800987E+01 OK ( 5.81 sec) ch4-admm.inp -7.10694480485E+00 OK ( 9.72 sec) h2o.inp 1.26297506449E+01 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-stress (157 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-2 (172 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-2 (173 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664189 OK ( 1.88 sec) c8_broy.inp -43.77621008751375 OK ( 2.13 sec) c8_broy_gop.inp -44.22132785401021 OK ( 5.49 sec) c8_broy_gapw.inp -41.31719460954763 OK ( 3.51 sec) c8_broy_gapw_gop.inp -41.82739236900893 OK ( 7.29 sec) Ne_nlcc_md.inp -70.15254024270564 OK ( 5.16 sec) c8_broy_elpa.inp -43.77621008751643 OK ( 2.68 sec) Ne_GAPW_nlcc_md.inp -70.17028025545689 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-4 (154 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-2 (174 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483167 OK ( 7.85 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 9.25 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493825 OK ( 9.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-laplace-mp2 (163 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-nonscc (175 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/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 ( 1.18 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.15 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.02 sec) c_12_Al2CdS4.inp - OK ( 0.03 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.35 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.13 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.14 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sym-1 (164 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-2 (176 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/LIBTEST test_01.inp - OK ( 5.79 sec) test_02.inp - OK ( 1.64 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 10.51 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 ( 0.14 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.06 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.20 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.40 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.28 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.32 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.28 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.89 sec) test_eri_mme_accuracy.inp - OK ( 0.89 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.95 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.72 sec) test_eri_mme_performance.inp - OK ( 1.80 sec) test_minimax.inp - OK ( 0.69 sec) test_shg_integrals_01.inp - OK ( 1.49 sec) test_shg_integrals_02.inp - OK ( 0.62 sec) grid_ref_backend_ortho.inp -21.04944231395036 OK ( 0.65 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.84 sec) grid_ref_backend_nonortho.inp -18.04976254477435 OK ( 0.38 sec) grid_validate_nonortho.inp -18.04976254477435 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/LIBTEST (155 of 257) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-4 (177 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287983 OK ( 6.27 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287983 OK ( 6.17 sec) CH3-BP-NONE.inp -7.36784986947989 OK ( 6.32 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 7.58 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702659 OK ( 6.36 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348439 OK ( 7.93 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-admm-1 (158 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-5 (178 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.63 sec) HeH-cdft-newton-fd1.inp -2.432124886013684 OK ( 6.26 sec) HeH-cdft-md-newton-1-1.inp -2.438122049523582 OK ( 3.09 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478143 OK ( 3.85 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478945 OK ( 4.31 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302564 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-3 (166 of 257) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-shell-pol (179 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599534017064 OK ( 11.16 sec) 2H2O_dpa_2.inp -34.38594668967971 OK ( 11.73 sec) 2H2O_dpa_3.inp -34.38555824176793 OK ( 12.01 sec) 2H2O_dpa_4.inp -34.32111650517788 OK ( 8.32 sec) 2H2O_dpa_5.inp -34.38555814016469 OK ( 15.96 sec) 2H2O_dpa_6.inp -34.32111671964849 OK ( 14.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lrigpw-2 (148 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-stress (180 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.39 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.61 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.49 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.59 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.72 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.73 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.88 sec) ace_ala_nme_pm6_07.inp -67.527158015932855 OK ( 1.49 sec) ace_ala_nme_pm6_08.inp -67.527158187577925 OK ( 1.64 sec) ace_ala_nme_pm6_09.inp -67.527158187577925 OK ( 1.69 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.99 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.97 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.96 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.24 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.38 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-2 (173 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hirshfeld (181 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.01 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.79 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.21 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 1.07 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.08 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.63 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.07 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.49 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.56 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.04 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.34 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.17 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 1.01 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468284 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-2 (169 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-image (182 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.62 sec) HeH-cdft-newton-fd1backward.inp -2.80099069966786 OK ( 1.58 sec) HeH-cdft-newton-fd2.inp -2.71319506780184 OK ( 1.66 sec) HeH-cdft-newton-fd1central.inp -2.76357383062425 OK ( 1.80 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852697055997 OK ( 4.94 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516549 OK ( 1.12 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811926978 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-2 (174 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-4 (183 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.14 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.97 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.02 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.21 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.18 sec) ethene.inp 0.300193181240E-02 OK ( 0.32 sec) butane.inp 0.465913117368E-01 OK ( 1.00 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.51 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.38 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.45 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.38 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.36 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.37 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.31 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.36 sec) h2po4.inp -0.793833783008E+01 OK ( 0.55 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.00 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.26 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.37 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889378E+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-2020-12-05_12-06-46/tests/Fist/regtest-1-2 (167 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-meta (184 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581152 OK ( 2.27 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728225 OK ( 3.75 sec) CH3-hybrid-handh-lsd.inp -39.50416074421300 OK ( 3.40 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535490 OK ( 3.37 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303138 OK ( 3.82 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 3.53 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-2 (172 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-2 (185 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.54 sec) H+.inp 0.016349647995117 OK ( 0.54 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 ( 0.04 sec) multipole_charge_check.inp -15.287641646632448 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.42 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.41 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.09 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.48 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.04 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.92 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.92 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.19 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.21 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.70 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-3 (168 of 257) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.10 sec) ch2o-3.inp -5.81373413468792 OK ( 0.12 sec) ch2o-r.inp -5.81373413468792 OK ( 0.12 sec) h2-1.inp -0.70875565358819 OK ( 0.02 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 ( 0.10 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.57 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.50 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.37 sec) h2o-32_4.inp -131.07520911521169 OK ( 2.56 sec) MoS.inp -2.99616182900092 OK ( 0.40 sec) n2.inp -4.86560729572791 OK ( 0.64 sec) s2.inp -4.83731808711857 OK ( 0.14 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.05 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.39 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.71 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.60 sec) si_kp2.inp - OK ( 7.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/DFTB/regtest-nonscc (175 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine-2 (186 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-1 (187 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137082853 OK ( 6.40 sec) si8_lsd_broy_wc_list.inp 992.1693045329 OK ( 5.96 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823407 OK ( 6.59 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.66 sec) c8_kerker.inp -44.11857062837736 OK ( 1.54 sec) c8_pmix.inp -43.56688833744248 OK ( 1.42 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-6-3 (170 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-1 (188 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.21 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.38 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.86 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.12 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 8.93 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005365261 OK ( 5.77 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644224827 OK ( 5.94 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 9.69 sec) G0W0_OH_PBE.inp 11.80 OK ( 9.28 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.30 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 9.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gw-cubic (150 of 257) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/DFTB/regtest (189 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.27 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.39 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.33 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.29 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.27 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.37 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.38 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452858E-02 OK ( 5.83 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.55 sec) mtd_test0_cuthill.inp -0.876148635153E-02 OK ( 5.83 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.81 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-15 (171 of 257) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/xTB/regtest (190 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-4 4ring1.inp -596.99320476510616 OK ( 2.31 sec) 4ring2.inp -596.99253712398786 OK ( 2.22 sec) 5ring1.inp -747.21035426294236 OK ( 2.22 sec) 5ring2.inp -747.21035426294213 OK ( 1.90 sec) 5ring3.inp -747.20965558443515 OK ( 1.80 sec) 6ring1.inp -896.90110401254583 OK ( 1.93 sec) 6ring2.inp -896.90118006226942 OK ( 1.87 sec) 6ring3.inp -896.90058084917769 OK ( 1.89 sec) 6ring4.inp -896.90057395795247 OK ( 1.97 sec) 6ring5.inp -896.90289274364420 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-4 (177 of 257) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-9 (191 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.32 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.40 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.31 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.09 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.31 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.53 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.32 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.48 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.69 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.99 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.07 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.02 sec) H2O-ST_debug.inp 0.000001982998 OK ( 4.14 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.25 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.25 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.07 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.12 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-2 (176 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-gapw (192 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.41 sec) htest_2.inp -17.14603641519600 OK ( 0.39 sec) htest_3.inp -17.14603641519601 OK ( 0.44 sec) htest_4.inp -17.14603641519600 OK ( 0.35 sec) htest_5.inp -17.14603641519601 OK ( 0.41 sec) htest_6.inp -17.14603641519600 OK ( 0.64 sec) htest_7.inp -17.13771713041177 OK ( 0.48 sec) htest_8.inp -17.13771713041177 OK ( 0.48 sec) htest_9.inp -17.13771713041177 OK ( 0.69 sec) hlsd_1.inp -16.81101156813314 OK ( 0.70 sec) hlsd_2.inp -16.81101156813314 OK ( 1.12 sec) hlsd_3.inp -16.81101156813314 OK ( 0.73 sec) hlsd_4.inp -16.81101156813314 OK ( 0.62 sec) hlsd_5.inp -16.81101156813313 OK ( 1.05 sec) hlsd_6.inp -16.80070757658131 OK ( 0.82 sec) hlsd_7.inp -16.80070757658131 OK ( 0.79 sec) hlsd_8.inp -16.80070757658130 OK ( 1.15 sec) hlsd_9.inp -16.80070757658130 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hirshfeld (181 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-1 (193 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795217 OK ( 0.35 sec) h2o_ot_lwdn_1.inp -17.09607220197873 OK ( 0.31 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.27 sec) o2_ot_chol_1.inp -31.70785812512633 OK ( 0.40 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.48 sec) o2_ot_lwdn_1.inp -31.70373819277471 OK ( 0.41 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.41 sec) h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407904096 OK ( 0.17 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.13 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.18 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.18 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.23 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.22 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.25 sec) no_ot_precond_6.inp -24.52785846600652 OK ( 0.21 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.25 sec) no_ot_precond_8.inp -24.50843741735983 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398781547 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine-2 (186 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-4 (194 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.50 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.21 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.46 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.06 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 5.13 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-5 (178 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-1 (195 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/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 ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 0.93 sec) fdeb_2.inp - OK ( 0.96 sec) fdeb_3.inp - OK ( 0.78 sec) fdeb_4.inp - OK ( 1.02 sec) fdeb_5.inp - OK ( 0.62 sec) fdeb_6.inp - OK ( 1.03 sec) fdeb_7.inp - OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/DFTB/regtest (189 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-chi-1 (196 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.85 sec) H2-vib_tc.inp -5.75148845 OK ( 7.27 sec) H2O-2.inp -17.14619644944920 OK ( 0.87 sec) H2O-3.inp -17.14553123442888 OK ( 0.99 sec) H2O-4.inp -17.14677584577017 OK ( 0.91 sec) ZrO.inp -62.20520122490162 OK ( 0.66 sec) Ar-12.inp -21.04251999575884 OK ( 0.82 sec) Ar-13.inp -21.12624107439688 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-2-1 (187 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-14 (197 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.21 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.19 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.20 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.21 sec) epc_3.inp -5.77019903377017 OK ( 0.23 sec) epc_4.inp -5.77021119370205 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.00 sec) fdeb_2.inp - OK ( 1.05 sec) fdeb_3.inp - OK ( 0.94 sec) fdeb_4.inp - OK ( 1.18 sec) fdeb_5.inp - OK ( 0.94 sec) fdeb_6.inp - OK ( 1.18 sec) fdeb_7.inp - OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/xTB/regtest (190 of 257) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260898 OK ( 3.23 sec) 2gly_IT-NEB-CV.inp -1.78745287540003 OK ( 3.79 sec) 2gly_IT-NEB-CV-res.inp -1.79824935553879 OK ( 1.78 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294903943 OK ( 7.57 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84473021137165 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-4 (183 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-10 (198 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine (199 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 19.12 sec) acid_water_meta.inp -79.84585655597166 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-meta (184 of 257) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-1 (200 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 4.96 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 4.99 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 5.17 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 8.95 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-image (182 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest_2 (201 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429052356 OK ( 14.83 sec) input_shell.inp -178.836492432629569 OK ( 15.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-shell-pol (179 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-1 (202 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494483 OK ( 11.95 sec) H2O-02.inp -17.157097357546629 OK ( 12.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-2 (185 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-2 (203 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113736 OK ( 3.15 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.30 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.27 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.45 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.24 sec) dftd3src1.inp -0.02610167828267 OK ( 5.27 sec) dftd3src2.inp -0.01190472610032 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dft-vdw-corr-1 (188 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-2-erf (204 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.05 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.04 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.05 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.08 sec) argon.inp -0.211229963864E+00 OK ( 0.82 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.70 sec) water_1.inp 0.374760458659E-02 OK ( 1.02 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.90 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-1-1 (195 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-md-lgvregion (205 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.63 sec) HeH-cdft-secant.inp -2.43380161367021 OK ( 2.35 sec) HeH-cdft-broyden-bt1.inp -2.43247404298224 OK ( 3.81 sec) HeH-cdft-broyden-bt2.inp -2.43226496743120 OK ( 3.76 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788180650 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-4-1 (193 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-2-swave (206 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.23 sec) crys_per_qmmm_anal.inp -0.03306937253922 OK ( 2.14 sec) crys_per_qmmm_spln.inp -0.03306936689213 OK ( 2.27 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.41 sec) acn-qmmm-re.inp -14.78512402428148 OK ( 0.68 sec) acn-conn-1.inp -291.98859227589838 OK ( 2.33 sec) wat_nacl.inp -16.691503876245211 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-4 (194 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-8 (207 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730748 OK ( 2.29 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.82 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 6.61 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-gapw (192 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-2 (208 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.71 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.70 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.73 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.69 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.54 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.58 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.49 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.68 sec) Si_tersoff_qmmm.inp -3418.06809308963102 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/SE/regtest_2 (201 of 257) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668600 OK ( 2.00 sec) water-cdft-1.inp 7.980507208154 OK ( 0.43 sec) water-cdft-2.inp 7.980507208154 OK ( 0.40 sec) water-cdft-3.inp 7.980507208154 OK ( 0.44 sec) water-cdft-4.inp 7.980507208154 OK ( 0.36 sec) water-cdft-5.inp 7.980507208154 OK ( 0.36 sec) water-cdft-6.inp 7.980507208154 OK ( 0.44 sec) water-cdft-9.inp 9.993315307080 OK ( 4.81 sec) water-cdft-7.inp 7.895327942825 OK ( 0.35 sec) water-cdft-8.inp 7.980463707323 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-1 (200 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-eda (209 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-gauss (210 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.87 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.07 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.98 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.08 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.01 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.84 sec) imp_test_11.inp 0.804574647188983 OK ( 0.01 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 ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 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 ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-14 (197 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-3 (211 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.79 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.91 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 5.94 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-chi-1 (196 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-epr-2 (212 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.13 sec) NO2-ROKS.inp -203.77833570926828 OK ( 2.49 sec) C-levelshift.inp -37.44694658478227 OK ( 1.31 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.44 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gapw-2 (203 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-1-vib (213 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.19 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.64 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.54 sec) nh3-meta-2.inp 0.646119453293E-02 OK ( 0.63 sec) nh3-meta-3.inp 0.256487807804E-02 OK ( 0.67 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.29 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.50 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.52 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.25 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.83 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.77 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-10 (198 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-all-electron (214 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.93 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 0.84 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 1.07 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 1.10 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 1.62 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 1.45 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 1.53 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 1.59 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.37 sec) o2_ot_refine_roks.inp -31.23722653728791 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine (199 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-1 (215 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566767 OK ( 17.68 sec) C2H4_GRRM.inp -13.92453880694737 OK ( 0.32 sec) h2o_GRRM.inp 1465.675518 OK ( 2.90 sec) C2H4_frozen_GRRM.inp -13.92453880694737 OK ( 0.35 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.04 sec) C2H4_SCINE.inp -13.13721155240712 OK ( 0.57 sec) h2o_SCINE.inp 1465.675518 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-gpw-9 (191 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FARMING/regtest-1 (216 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007038 OK ( 6.67 sec) Li.inp -7.442887463667534 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mp2-1 (202 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-1 (217 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030243 OK ( 1.45 sec) langevin_regions-2.inp -34.29678091855099 OK ( 1.39 sec) langevin_regions-3.inp -34.28350497030237 OK ( 1.36 sec) langevin_regions-4.inp -34.28727330165424 OK ( 1.40 sec) langevin_regions-5.inp -34.36743843099453 OK ( 1.87 sec) langevin_regions-6.inp -34.36335813030762 OK ( 1.68 sec) langevin_regions-7.inp -34.37404120268275 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-md-lgvregion (205 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-9 (218 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.49 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.36 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.33 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.39 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.44 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.50 sec) HeH-cdft-5.inp 0.1451730892935 OK ( 0.89 sec) HeH-cdft-6.inp 0.1451730892935 OK ( 0.81 sec) HeH-cdft-7.inp 0.1451730892935 OK ( 0.84 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-2 (208 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine-3 (219 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-gauss (210 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-11 (220 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633616 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584140 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125532 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146001 OK ( 2.00 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381623 OK ( 2.00 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-2-erf (204 of 257) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-2-swave (206 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-as (221 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-1 (222 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.68 sec) G87_2.inp -0.145433971013E+01 OK ( 2.88 sec) G96.inp -0.136974966200E+01 OK ( 2.57 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.92 sec) water.inp -0.217671791223E-04 OK ( 1.13 sec) water_vel.inp 0.326955141887E-03 OK ( 1.11 sec) water_2.inp 0.210987116850E-02 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-8 (207 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-13 (223 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-eda (209 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-3 (224 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.72 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.05 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-epr-2 (212 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-2 (225 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.83 sec) farming-2.inp - OK ( 0.70 sec) farming-3.inp - OK ( 0.79 sec) farming-4.inp - OK ( 0.78 sec) farming-5.inp - OK ( 0.90 sec) farming-6.inp - OK ( 0.74 sec) farming-7.inp - OK ( 0.71 sec) farming-8.inp - OK ( 0.68 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FARMING/regtest-1 (216 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-3-1 (226 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880611 OK ( 1.52 sec) wfn_ex2.inp -636.12635360968045 OK ( 1.59 sec) wfn_ex3.inp -636.12635356503529 OK ( 1.91 sec) wfn_ex4.inp -636.12635359100943 OK ( 1.80 sec) H2O-4.inp -636.04298707894225 OK ( 2.83 sec) LiH.inp 1.04528094398E+01 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-3 (211 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mom-1 (227 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.73 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.42 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-all-electron (214 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-1 (228 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088586 OK ( 2.58 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104164 OK ( 2.22 sec) H2O-hybrid-pbe0.inp -76.31995335312681 OK ( 2.69 sec) H2O-hybrid-b3lyp.inp -76.37338940401864 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hybrid-1 (215 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-3 (229 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-9 (218 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/optimize_input/regtest-1 (230 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.28 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 ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-11 (220 of 257) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-spin-spin-1 (231 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.50 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683765 OK ( 0.56 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232898 OK ( 0.70 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232903 OK ( 0.66 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.35 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.29 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.49 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.45 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-refine-3 (219 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-properties/resp (232 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316909E-02 OK ( 3.41 sec) LiH-stress-lda-uks.inp -5.41331233602E-02 OK ( 4.69 sec) LiH-stress-pbe-rks.inp 3.10592428842E-01 OK ( 4.19 sec) LiH-stress-pbe-uks.inp 1.15090744257E-01 OK ( 7.09 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.79 sec) SiC-stress-tpss.inp 1.33145056111E+00 OK ( 24.85 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-stress (180 of 257) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-2 (233 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760514E+03 OK ( 0.33 sec) driver-restart.inp 0.1076965059321571E+03 OK ( 0.75 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/optimize_input/regtest-1 (230 of 257) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-1 (234 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.69 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 0.54 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 0.57 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 0.57 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-pao-3 (229 of 257) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.56 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.76 sec) H2-rtp.inp -0.90223968349592 OK ( 0.97 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.14 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.01 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rtp-1 (222 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-field (235 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-3 (236 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775306 OK ( 1.19 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.18 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.13 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-1 (228 of 257) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-optbas (237 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.47 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.06 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-1 (217 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-linearscaling (238 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.36 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SE/regtest-3-1 (234 of 257) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.41 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-13 (223 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SWARM/regtest-glbopt-1 (239 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/TAMC/regtest (240 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.59 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 2.14 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.13 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573390 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-cdft-3-1 (226 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS (241 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-field (235 of 257) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-3 (242 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.83 sec) ch4-gapw-issc-2.inp 0.1124123675279299E+01 OK ( 0.85 sec) no-gapw-issc-1.inp 0.2411285287906269E+03 OK ( 0.98 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.47 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.73 sec) he-polar-1.inp 0.136258E+02 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-spin-spin-1 (231 of 257) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lsroks (243 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.97 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.85 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.97 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.86 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.11 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 0.79 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-mom-1 (227 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-lrigpw (244 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.15 sec) 2gly_DIIS-NEB.inp -2.62726002521104 OK ( 1.41 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471839 OK ( 0.79 sec) 2gly_DIIS-SD-2.inp -1.06490775360937 OK ( 1.33 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 1.58 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-2 (225 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-2 (245 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.57 sec) CH3OH_periodic.inp 2.456029 OK ( 0.43 sec) graphite.inp -1.073313 OK ( 1.81 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.49 sec) graphite_REPEAT.inp 0.006058 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-properties/resp (232 of 257) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-fftw (246 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.62 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.05 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-3 (224 of 257) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-quip (247 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.17 sec) be.inp -14.49107600944470 OK ( 10.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-as (221 of 257) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-libxc (248 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.78 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NEB/regtest-3 (242 of 257) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097468 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QMMM/QS/regtest-lrigpw (244 of 257) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lsroks O2.inp -31.43642997434296 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-lsroks (243 of 257) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-quip (247 of 257) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-plumed2 (249 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28422032E-01 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/SWARM/regtest-glbopt-1 (239 of 257) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.58 sec) w3-filter.inp -51.14051793253785 OK ( 1.19 sec) w3-filter-2.inp -78.30555080313482 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-linearscaling (238 of 257) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sto (250 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-laplace-mp2-cubic (251 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-4 (252 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-trustr (253 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-plumed2 (249 of 257) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nlmo (254 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.02 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/ATOM/regtest-libxc (248 of 257) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-ri (255 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-gal19 (256 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983244 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-fftw (246 of 257) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NNP/regtest-1 (257 of 257) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.08 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-3 (236 of 257) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.48 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nmr-2 (233 of 257) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/FE/regtest-2 (245 of 257) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/TAMC/regtest dimer.inp -31.336010767953468 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/TAMC/regtest (240 of 257) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171480 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/Fist/regtest-gal19 (256 of 257) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845321 OK ( 1.34 sec) opt-1.inp -.46916008E+03 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-optbas (237 of 257) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.43 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.54 sec) vib-mixed.inp 2160.693948 OK ( 3.39 sec) dip-mixed.inp -17.248506334912967 OK ( 0.97 sec) vib-int-mixed.inp 2284.489403 OK ( 14.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ot-1-vib (213 of 257) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sto H2O_t1.inp -75.65968909944560 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-sto (250 of 257) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS C.inp -5.33863059845552 OK ( 6.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS (241 of 257) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.85 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.67 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.76 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 0.68 sec) H2O-dft-ls-PROOT5.inp -17.031737600350329 OK ( 0.65 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154349 OK ( 0.65 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154349 OK ( 0.63 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154267 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.61 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154349 OK ( 0.61 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.63 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154345 OK ( 0.63 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154349 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-dm-ls-scf-4 (252 of 257) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 8.78 sec) Si-nlmos.inp 118.5296581662 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-nlmo (254 of 257) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 4.51 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.17 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.66 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.60 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/NNP/regtest-1 (257 of 257) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719826 OK ( 7.98 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943429 OK ( 8.70 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943421 OK ( 8.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-ri-laplace-mp2-cubic (251 of 257) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596482 OK ( 5.18 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840162550 OK ( 5.70 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269153 OK ( 4.07 sec) Cubic_RPA_CH3.inp -7.414901056475153 OK ( 7.09 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952104 OK ( 4.66 sec) RPA_kpoints_H2O.inp -17.384612021186499 OK ( 32.73 sec) RPA_kpoints_H2O_batched.inp -17.384612021323498 OK ( 64.73 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519484 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-rpa-cubic-scaling (165 of 257) done in 135.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 9.91 sec) FHchain-dogleg.inp -99.282984855903976 OK ( 21.93 sec) water-ionic-md-cauchy.inp -33.942337065602942 OK ( 3.74 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-almo-trustr (253 of 257) done in 51.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359555 OK ( 2.91 sec) H2O-hfx-identity.inp -75.70775582863442 OK ( 2.24 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303454201 OK ( 10.91 sec) H2O-hybrid-b3lyp.inp -76.15358900493939 OK ( 0.89 sec) CH-hfx-ri-mo.inp -37.91967383839993 OK ( 0.64 sec) CH-hfx-ri-rho.inp -38.26006228354463 OK ( 4.76 sec) CH3-ADMM.inp -7.36918928538332 OK ( 4.41 sec) CH3-hfx-converged.inp -7.21317273074123 OK ( 15.13 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949205967 OK ( 20.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/tests/QS/regtest-hfx-ri (255 of 257) done in 66.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-12-05_12-06-46 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=87.06, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=36.77099999999998, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.49800000000001, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.66, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.78, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.16, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3331 Total number of tests 3331 GREPME 0 0 3331 0 3331 X Summary: correct: 3331 / 3331; 14min Status: OK -------------------------------------------------------------------------- Regtest took 868.00 seconds. -------------------------------------------------------------------------- Sat Dec 5 12:21:13 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-12-05 12:21:13+00:00