StartDate: 2020-06-03 19:48:09+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: 5ba09c0f20b6775f109672c28d7e8e5cbcf18b4c CommitTime: 2020-06-03 18:33:56 +0200 CommitAuthor: holly-t CommitSubject: libcp2k: add set_cell to libcp2k Trying to pull image cp2k-toolchain-gcc8... success :-) Trying to pull image cp2k-gcc8... success :-) #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== CommitSHA: 5ba09c0f20b6775f109672c28d7e8e5cbcf18b4c CommitTime: 2020-06-03 18:33:56 +0200 CommitAuthor: holly-t CommitSubject: libcp2k: add set_cell to libcp2k ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 47 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 Wed Jun 3 19:58:35 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35 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: 5ba09c0f20b6775f109672c28d7e8e5cbcf18b4c Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-06-03 18:33:56 +0200 CommitAuthor: holly-t CommitAuthorEmail: 43886750+holly-t@users.noreply.github.com CommitSubject: libcp2k: add set_cell to libcp2k --------------------------- 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 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 8.4.0-1ubuntu1~18.04) 8.4.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 8.4.0-1ubuntu1~18.04) 8.4.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (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-2020-06-03_19-58-35/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 (0x00007ffe4db25000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f679d39a000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f679d196000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f679cf77000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f679cb75000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f679c96e000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f679a6c8000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f679a33f000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f6799ec5000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f6799b27000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f67998f8000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f67996e0000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f67992ef000) /lib64/ld-linux-x86-64.so.2 (0x00007f67a1672000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f6798f10000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f6798cd0000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/test/UNIT/parallel_rng_types_unittest (1 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/UNIT/parallel_rng_types_unittest (1 of 249) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/test/UNIT/libcp2k_unittest (2 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-corr_dipm (3 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-gapw (4 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rs-dhft (5 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/UNIT/libcp2k_unittest (2 of 249) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sos-mp2-lr (6 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rpa-lr (7 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-lr (8 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-xastdp (9 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-negf (10 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-negf-fft (11 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa-axk (12 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa-rse (13 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-hirshfeld (14 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-embed (15 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pod (16 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-1 (17 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-2 (18 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.83 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.66 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.40 sec) HeH-cdft-3.inp 1.197176163430 OK ( 0.46 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-hirshfeld (14 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-3 (19 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143634 OK ( 7.04 sec) H2O-srLDAlrMP2.inp -14.953293495366056 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rs-dhft (5 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-diag (20 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775049 OK ( 12.46 sec) Cubic_RPA_RSE_H2.inp -1.174785704119884 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa-rse (13 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-1 (21 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.26 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 18.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-corr_dipm (3 of 249) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661950 OK ( 11.71 sec) H2O-sos-mp2-lr.inp -16.861066997407992 OK ( 10.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sos-mp2-lr (6 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-2 (22 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-3 (23 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265800 OK ( 7.12 sec) H2O-mp2-gpw-lr.inp -16.964068900721962 OK ( 4.98 sec) H2O-ri-mp2-lr.inp -16.861821881785964 OK ( 6.16 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033288 OK ( 15.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-lr (8 of 249) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-4 (24 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-negf li_chain.inp - OK ( 44.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-negf (10 of 249) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-5 (25 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621658 OK ( 8.23 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018877 OK ( 6.16 sec) H2O-rpa-axk-lr.inp -16.840956522838518 OK ( 16.50 sec) H2O-rpa-cubic-lr.inp -16.867724875644136 OK ( 9.03 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754216 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rpa-lr (7 of 249) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-strong (26 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 53.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-negf-fft (11 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-5 (27 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.30 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.42 sec) H2O-32-xtb-ls-3.inp -92.315985244652197 OK ( 0.69 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.80 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.71 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.76 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.68 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.70 sec) H2O-xtb-tc2-1.inp -92.315984177511083 OK ( 0.65 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.75 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.39 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.42 sec) h2o_vib.inp 1465.675518 OK ( 3.27 sec) tmol.inp -41.908538858132410 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-4 (24 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Pimd/regtest-1 (28 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411409178 OK ( 30.09 sec) RPA_AXK_H2O_svd.inp -17.230359328507134 OK ( 28.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa-axk (12 of 249) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Pimd/regtest-2 (29 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.21 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.50 sec) h2o_emd.inp -5.76683221354592 OK ( 3.15 sec) si8_wan.inp -14.36403406802527 OK ( 2.13 sec) si_kp.inp -14.75266668155263 OK ( 4.19 sec) tmol.inp -41.90853885813245 OK ( 0.86 sec) ch2o.inp -7.84456570305607 OK ( 0.27 sec) ch2o_print.inp -7.84456570305607 OK ( 0.30 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.98 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.47 sec) ch2o_loc.inp -13.55045387785701 OK ( 1.17 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.82 sec) si_print.inp -14.75266668154358 OK ( 3.56 sec) si_band.inp -14.75266668154358 OK ( 4.00 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.66 sec) graphite-stm.inp -7.91352193418836 OK ( 4.11 sec) si_dos.inp -14.75266668154358 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-3 (23 of 249) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-grad (30 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.86 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 2.77 sec) H2O-field.inp - OK ( 7.95 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.75 sec) HF-field.inp -5.62817044142137 OK ( 1.54 sec) HF-field-gopt.inp -5.66007154707200 OK ( 0.82 sec) HF-field-debug.inp - OK ( 9.17 sec) HF-dfilter-debug.inp - OK ( 5.96 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.39 sec) HF-dfield.inp -5.66099020966660 OK ( 0.94 sec) HF-dfield-debug.inp - OK ( 5.35 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.27 sec) HF-loc-field-gopt.inp -5.66976248337611 OK ( 1.21 sec) HF-loc-field-debug.inp - OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-2 (22 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-2 (31 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 1.00 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 2.30 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 4.11 sec) He2H-cdft-state-2a.inp 1.994632273696 OK ( 3.40 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 1.81 sec) He2H-mixed-cdft-1.inp -6.84813719548388 OK ( 1.51 sec) He2H-mixed-cdft-2.inp -7.90368523773391 OK ( 1.58 sec) He2H-mixed-cdft-3.inp -5.78009324692511 OK ( 1.16 sec) He2H-mixed-cdft-4.inp -6.73674733712281 OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-5 (27 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-2 (32 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716952 OK ( 11.74 sec) bn.inp -50.599959228811969 OK ( 9.63 sec) BNH2-sheet.inp -13.641848377424118 OK ( 10.64 sec) FH-chain.strong.inp -98.638850796748187 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-strong (26 of 249) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-2 (33 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 36.62 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 38.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-3 (19 of 249) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-3 (34 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 10.07 sec) h2o_polar.inp 0.164538039002E+02 OK ( 12.54 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.30 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.00 sec) h2o_gga.inp 0.163373158130E+02 OK ( 31.47 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 35.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-1 (17 of 249) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-p-efield (35 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.97 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.34 sec) ch2o_lsd.inp -7.19650182424156 OK ( 1.89 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.55 sec) tmol.inp -41.90853885813245 OK ( 0.79 sec) h2.inp -1.03458111733093 OK ( 0.46 sec) h2_kab.inp -0.99816595710836 OK ( 0.31 sec) h2o-md.inp -185.14802701162756 OK ( 12.55 sec) h2o_str.inp -5.76547341028038 OK ( 4.04 sec) h2o-atprop.inp -185.16704903779581 OK ( 14.27 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.28 sec) si_geo.inp -14.55678348978411 OK ( 3.40 sec) si_kp.inp -14.75431646565682 OK ( 42.78 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-1 (21 of 249) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-stress (36 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 13.51 sec) hellium-pbe-4A.inp -4.96152027219956 OK ( 28.24 sec) hellium-pbe-5A.inp -4.96149931118122 OK ( 21.74 sec) ethylene-pbe-4A.inp -26.56120428945601 OK ( 16.60 sec) furane-pbe-4A.inp -80.83277823390645 OK ( 42.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pod (16 of 249) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa (37 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846821 OK ( 2.51 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 3.07 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 2.85 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 2.17 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.29 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 2.15 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.84 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.94 sec) He2-mixed-cdft-diag-7.inp 535.869873289150 OK ( 1.91 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112759099 OK ( 2.57 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417912344 OK ( 2.33 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790076658 OK ( 1.89 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520584 OK ( 15.89 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492499 OK ( 14.36 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075421012 OK ( 19.99 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177514 OK ( 17.88 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401428 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-diag (20 of 249) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kg (38 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.52 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.58 sec) H2O-B3LYP-full.inp 519.822873 OK ( 10.11 sec) H2O-B3LYP-full-restart.inp - OK ( 1.25 sec) CO-PBE0.inp 519.471902 OK ( 7.04 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 18.17 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.87 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.34 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.43 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.81 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.32 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 24.65 sec) CH3-PBE-uks.inp 265.243341 OK ( 25.38 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.42 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-xastdp (9 of 249) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ec (39 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 13.39 sec) ch2o_t2.inp 0.241502E+00 OK ( 19.75 sec) ch2o_t3.inp 0.183087E+00 OK ( 9.82 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-3 (34 of 249) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-4 (40 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918422 OK ( 8.04 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918421 OK ( 9.30 sec) CH3-BP-CAUCHY.inp -7.34857884918417 OK ( 9.18 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959367 OK ( 6.17 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 12.18 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 3.29 sec) O2-triplet-ADMMS.inp -31.32005439206713 OK ( 30.34 sec) MD-1.inp -8.05212222523912 OK ( 21.99 sec) H2-geo-ALL.inp -1.15560300364526 OK ( 15.01 sec) MD-2-ALL.inp -8.05318571796015 OK ( 16.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-gapw (4 of 249) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-8 (41 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331249663E+02 OK ( 32.47 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 40.33 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 15.30 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 48.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-debug-2 (18 of 249) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-3 (42 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 36.57 sec) ice.inp -46.31849039724643 OK ( 11.43 sec) ice2.inp -46.30633640910419 OK ( 33.15 sec) Ru_geo.inp -7.01246011343760 OK ( 19.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/xTB/regtest-5 (25 of 249) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-3 (43 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454885 OK ( 14.68 sec) H2O_grad_gpw.inp -16.990049860863998 OK ( 12.44 sec) H2_H2_no_freeHFX.inp -2.307711033963851 OK ( 7.64 sec) O2_dyn.inp -31.519148246527113 OK ( 8.37 sec) O2_dyn_mme.inp 0.50585576 OK ( 14.17 sec) CH_dyn_screen.inp -5.700371246945851 OK ( 11.18 sec) MOM_MP2_geoopt.inp -13.969021676336039 OK ( 12.44 sec) H2O_MD_mme.inp -17.056807611794621 OK ( 19.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-grad (30 of 249) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-5 (44 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50946282E+00 OK ( 9.85 sec) H2O_stress_numdiag_mme.inp 7.69446727E-02 OK ( 10.43 sec) H2_stress_num.inp -3.92969741E+00 OK ( 16.55 sec) H2_stress_num_mme.inp -1.10026732E+00 OK ( 11.66 sec) CH3_stress_an.inp 1.66383000E+01 OK ( 13.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-stress (36 of 249) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx (45 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 12.63 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110423 OK ( 14.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-3 (43 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-2 (46 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.27 sec) H2O-sl.inp -16.68704759379986 OK ( 1.76 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.32 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 2.41 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.40 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-2 (46 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-7-1 (47 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385549425 OK ( 13.53 sec) H2O_H2_pbe_mp2.inp -18.317851247006562 OK ( 20.14 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684019301 OK ( 7.32 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935330 OK ( 55.80 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711928 OK ( 8.28 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558188 OK ( 8.43 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 15.74 sec) H2O_H2_pbe_grid.inp -18.324624975505614 OK ( 14.05 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 6.96 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 6.74 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.60 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765785 OK ( 22.59 sec) H2O_H2_pbe_FAB.inp -18.382658543409878 OK ( 19.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-embed (15 of 249) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mom-2 (48 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kg H2_MD.inp -3.154884556003676 OK ( 12.26 sec) H2_MD-2.inp -3.154887190743481 OK ( 10.33 sec) H2_MD-3.inp -2.128219662236260 OK ( 7.11 sec) H2-libxc.inp -3.045353063882907 OK ( 0.70 sec) H2-libxc-ot.inp -3.045353063674069 OK ( 2.44 sec) H2-libxc-diag.inp -3.045353063886812 OK ( 1.33 sec) geo-phase-1.inp -2.229629394824988 OK ( 17.69 sec) geo-phase-2.inp - OK ( 0.12 sec) H2_KG-1.inp -3.085715087444294 OK ( 0.83 sec) H2_KG-2.inp -3.226998199568296 OK ( 3.02 sec) H2_H2O-xcLC.inp -18.143825548681008 OK ( 1.15 sec) H2_H2O-xcLLP.inp -18.143534965542074 OK ( 1.08 sec) H2_H2O-xcPW86.inp -18.143043341041846 OK ( 1.02 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 1.11 sec) H2_H2O-xcT92.inp -18.143724635395124 OK ( 1.04 sec) H2_H2O_ks.inp -18.130229623675397 OK ( 1.96 sec) H2_H2O_lsks.inp -18.130225855669192 OK ( 1.87 sec) H2-none.inp -3.359680049088003 OK ( 1.92 sec) H2_H2O-vdW.inp -18.149003391709382 OK ( 1.25 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.55 sec) H2_H2O-kglri.inp -18.315743023323670 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kg (38 of 249) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw (49 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376172 OK ( 9.01 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244186 OK ( 7.11 sec) RI_RPA_CH3.inp -7.415612316027353 OK ( 11.21 sec) RI_RPA_H2O_SYRK.inp -17.145691221376197 OK ( 9.08 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 3.63 sec) RI_RPA_H2O_minimax.inp -17.145691263471399 OK ( 9.25 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 9.07 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055671 OK ( 11.67 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745199 OK ( 4.98 sec) RI_RPA_H2O_svd.inp -17.145632690184986 OK ( 9.16 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315846002 OK ( 7.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-rpa (37 of 249) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rel (50 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153533 OK ( 1.35 sec) H2_H2O_ec.inp -18.464108628179197 OK ( 3.09 sec) H2_H2O_ecprim.inp -18.407102543305761 OK ( 2.75 sec) 2H2O_ecmao.inp -34.083890171069200 OK ( 10.97 sec) 2H2O_ecmao2.inp -34.502458683000469 OK ( 54.08 sec) H2O_ec.inp -17.262953794247267 OK ( 2.14 sec) HF_ec_dipole.inp -24.891706036835398 OK ( 5.13 sec) HF_ec_field.inp -24.890870603139543 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ec (39 of 249) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-qps (51 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329223 OK ( 1.61 sec) H2O_pao_exp.inp -17.202700832968361 OK ( 8.73 sec) H2O_pao_fock.inp -17.202700809208775 OK ( 17.99 sec) H2O_pao_rotinv.inp -17.202692125282638 OK ( 40.22 sec) H2O_pao_eq_prim.inp -17.202700829854852 OK ( 0.70 sec) H2O_pao_gth.inp -17.202684748187924 OK ( 16.82 sec) H2O_pao_exp_cluster.inp -17.202700830167238 OK ( 0.92 sec) H2O_pao_exp_cluster_sp.inp -17.202698918721222 OK ( 0.66 sec) H2O_pao_exp_sp.inp -17.202700462587728 OK ( 0.85 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.49 sec) H2O_pao_exp_hybrid.inp -17.202700830087178 OK ( 3.57 sec) H2O_pao_fock_hybrid.inp -17.202700806801616 OK ( 4.96 sec) H2O_pao_rotinv_hybrid.inp -17.202694081320111 OK ( 15.44 sec) H2O_pao_gth_hybrid.inp -17.202681595947652 OK ( 2.06 sec) H2O_ref2.inp -17.202822380856809 OK ( 1.60 sec) H2O_pao_rotinv_restart.inp -17.202811345566911 OK ( 1.62 sec) H2O_pao_check_grad.inp - OK ( 8.84 sec) H2O_pao_mixing.inp -17.204697953018268 OK ( 11.91 sec) H2O_pao_minimal.inp -17.140031230471738 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-2 (32 of 249) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-1 (52 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 23.06 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 20.23 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 34.18 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 22.51 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 25.68 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 22.03 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 16.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-2 (33 of 249) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-1 (53 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861086 OK ( 2.50 sec) H2O-field-gopt-lsd.inp -16.84348812829870 OK ( 4.39 sec) H2O-field.inp -15.90320150373294 OK ( 0.75 sec) H2O-field-lsd.inp -15.92914916395195 OK ( 1.17 sec) HF-field.inp -24.70767796237129 OK ( 5.22 sec) HF-field-gopt.inp -24.70292863028887 OK ( 13.71 sec) HF-field-debug.inp - OK ( 26.15 sec) HF-dfilter-debug.inp - OK ( 13.32 sec) HF-dfield-gopt.inp -24.70417205608725 OK ( 9.93 sec) HF-dfield.inp -24.70404339826428 OK ( 5.23 sec) HF-dfield-debug.inp - OK ( 21.96 sec) HF-loc-field.inp -24.70412191165752 OK ( 5.35 sec) HF-loc-field-gopt.inp -24.72100063320896 OK ( 15.91 sec) HF-loc-field-debug.inp - OK ( 11.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-p-efield (35 of 249) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-3 (54 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.80 sec) hcn_ts_r.inp 0.0841824084 OK ( 4.02 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.20 sec) hcn_ts_fix_e.inp -0.0641025172 OK ( 8.55 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.84 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.51 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.65 sec) hcn_md.inp -16.50121471895408 OK ( 4.60 sec) hcn_meta_coord.inp -16.65113632013797 OK ( 5.60 sec) hcn_meta_chaincoord.inp -16.64019903493682 OK ( 5.58 sec) hcn_meta_chaincoord_kind.inp -16.64019903493687 OK ( 5.92 sec) H2O_meta_pop.inp -17.15519747297956 OK ( 5.41 sec) H2O_meta_langevin.inp -17.16840576039401 OK ( 6.25 sec) Au13ico_mtd.inp -433.32355790139536 OK ( 11.28 sec) Au12_rmsd_AB_mtd.inp -397.79481882166385 OK ( 8.41 sec) Au12_rmsd_A_mtd.inp -397.77606915972700 OK ( 8.34 sec) H2O-tpss_lsd.inp -34.34058398103719 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-3 (42 of 249) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-slab (55 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650717 OK ( 3.01 sec) si8_kerker.inp -31.15224294859118 OK ( 2.91 sec) si8_pulay.inp -31.16058546019717 OK ( 2.90 sec) si8_broy.inp -31.14863007620938 OK ( 2.85 sec) si8_pulay_md.inp -31.16148751713637 OK ( 11.79 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 5.01 sec) si8_pulay_reduce.inp -31.16058546019661 OK ( 3.22 sec) si8_pulay_restore.inp -31.16058546019737 OK ( 3.08 sec) si8_pulay_inverse.inp -31.16058546019661 OK ( 3.03 sec) si8_pulay_inv_dbcsr.inp -31.16058546019525 OK ( 3.04 sec) si8_pulay_off.inp -33.01431207828105 OK ( 3.05 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986723 OK ( 2.85 sec) si8_pulay_mocubes.inp -31.16058546019714 OK ( 2.96 sec) si7c_kerker_test4.inp -32.89092890929141 OK ( 3.48 sec) si7c_kerker_test4_nopmix.inp -32.96309487122829 OK ( 3.32 sec) si7c_pulay_gapw.inp -32.83710556026516 OK ( 4.70 sec) si7c_broy_gapw.inp -32.76991775845814 OK ( 5.49 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208420 OK ( 6.10 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739005 OK ( 1.28 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873959 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-5 (44 of 249) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-pseudo (56 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.64 sec) si8_broy_stm.inp -30.92831595126398 OK ( 3.44 sec) si8_broy_wc.inp 1902.3471986718 OK ( 2.67 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 2.56 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 2.65 sec) si8_broy_dav_t300.inp -30.97124289407196 OK ( 3.27 sec) si8_broy_dav_t300_r.inp -31.06536104796931 OK ( 4.33 sec) si8_broy_dav_t5000_r.inp -31.15851464124944 OK ( 3.01 sec) si8_broy_dav_t300_lsd.inp -30.97300207097181 OK ( 5.86 sec) si8_broy_std_md.inp -31.06548770703525 OK ( 7.80 sec) si8_broy_dav_md.inp -31.07283550686750 OK ( 7.97 sec) si8_broy_davsparse_md.inp -31.06607603274057 OK ( 7.50 sec) si8_broy_ch.inp -30.95911274385516 OK ( 5.54 sec) mao_1.inp -34.30168601758584 OK ( 11.14 sec) mao_2.inp -34.30168601758594 OK ( 10.68 sec) mao_3.inp -34.30168601758575 OK ( 10.44 sec) mao_4.inp -16.76483187199736 OK ( 11.87 sec) mao_5.inp -17.15424637321068 OK ( 3.05 sec) local_energy.inp -34.30165995965505 OK ( 3.80 sec) local_stress.inp -31.06560242697207 OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-8 (41 of 249) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-scc (57 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408234 OK ( 12.01 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606653 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-1 (52 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-scc-2 (58 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 27.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-3 (54 of 249) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 39.33 sec) Ar_2.inp -1055.79170847233991 OK ( 3.35 sec) Ar_3.inp -1055.30526447110992 OK ( 3.46 sec) Al_1_4.inp -8.27931596226225 OK ( 22.10 sec) H_sym.inp - OK ( 1.15 sec) cc1.inp -45.64761389790398 OK ( 26.13 sec) cc2.inp -46.03625569798442 OK ( 28.33 sec) C_bs.inp -11.26359819446578 OK ( 1.75 sec) C_band1.inp -45.08915810850317 OK ( 9.33 sec) C_band2.inp -45.08915810850316 OK ( 8.47 sec) C_band3.inp -45.08903830920647 OK ( 10.37 sec) ccn1.inp 12.8455 OK ( 7.64 sec) ccn2.inp 12.8456 OK ( 13.26 sec) ccn3.inp 3.7586 OK ( 3.98 sec) ccn4.inp 3.7586 OK ( 7.38 sec) cc2_lri.inp -55.63725191291411 OK ( 17.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-2 (31 of 249) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-3 (59 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot (60 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564367 OK ( 4.99 sec) evGW_H2O_PBE.inp -17.052437673829431 OK ( 5.71 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859585767 OK ( 7.92 sec) evGW_OH_PBE.inp -16.414920515686969 OK ( 10.09 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185045482 OK ( 5.13 sec) G0W0_H2O_PBE_periodic.inp -17.144843116447280 OK ( 9.26 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.32 sec) evGW_OH_PBE_svd.inp -16.452864482259436 OK ( 8.60 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671316610 OK ( 4.48 sec) scGW0_H2O_PBE.inp -17.118441200805606 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw (49 of 249) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-1 (61 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 0.99 sec) H2O-6.inp -17.14603641519601 OK ( 0.52 sec) H2-geo-1.inp -0.58531808517076 OK ( 0.69 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.00 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.98 sec) H2-geo-4.inp -1.09108573600834 OK ( 5.05 sec) H2-geo-5.inp -1.15154865139494 OK ( 14.69 sec) Cu.inp -64.51883502594850 OK ( 0.97 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.15 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.25 sec) H2O-debug-3.inp -15.74262975093193 OK ( 0.60 sec) H2O-debug-4.inp -15.74262975093193 OK ( 0.91 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.96 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.70 sec) H2O-debug-7.inp -34.01122049555043 OK ( 10.44 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.15 sec) test-pdb.inp -115.77996962516322 OK ( 3.04 sec) H2O+SC.inp - OK ( 2.30 sec) spin_restraint.inp -4.63868802467591 OK ( 2.80 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.26 sec) H2O-meta_hydro.inp -77.65379785769258 OK ( 3.79 sec) H2O-7.inp -17.14737299451048 OK ( 1.40 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 1.30 sec) H2O_wavelet_free2.inp -16.58217277110942 OK ( 1.16 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.23 sec) NO2-EFG-1.inp 0.2895206349785582E+00 OK ( 0.93 sec) H2O-8.inp -16.99998002342146 OK ( 1.20 sec) H2O-9.inp -17.16151288984378 OK ( 5.19 sec) H.inp -0.40345508311901 OK ( 0.83 sec) basis_none_1.inp -17.10569678759911 OK ( 13.19 sec) basis_none_2.inp -17.11076726695873 OK ( 9.70 sec) cell-1.inp -21.0495583581 OK ( 0.98 sec) cell-2.inp -21.0496558677 OK ( 0.61 sec) He3_multi_ddapc.inp -7.33496693781702 OK ( 1.37 sec) N.inp -9.66927782045850 OK ( 0.55 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.60 sec) h2o-otdiag.inp -17.09951347030718 OK ( 2.18 sec) h2o-diag.inp -16.10105776251690 OK ( 0.38 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.87 sec) h2o-otdiag-lsd.inp -12.43939517338374 OK ( 2.05 sec) H2O-extpot.inp -17.140002715568979 OK ( 4.90 sec) H-extpot.inp 0.367583149161544 OK ( 2.29 sec) H2O-analytic_vee.inp -17.165089831918642 OK ( 7.41 sec) H2O-read_cube.inp -17.165069594404663 OK ( 3.03 sec) 2H2O_meta_welltemp.inp -34.16302155139729 OK ( 2.66 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.42 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-4 (40 of 249) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-1 (62 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089176 OK ( 2.00 sec) H2O-hfx-2.inp -75.88215405089174 OK ( 1.95 sec) H2O-hfx-3.inp -75.90339016479535 OK ( 2.11 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.41 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.59 sec) H2O_pw.inp -3.7204188635 OK ( 3.69 sec) 4H2O-disk.inp -301.75610704464344 OK ( 6.17 sec) 4H2O-mix-disk-ram.inp -301.75610704464231 OK ( 7.28 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704464270 OK ( 15.83 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.60 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.44 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.83 sec) H2O-hfx-atprop.inp -16.95511512921415 OK ( 2.07 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.09 sec) H2O-hfx-ls-rtp.inp -16.83980778496809 OK ( 5.44 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.24 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.32 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx (45 of 249) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-3 (63 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rel h2o-1.inp -75.93975427734655 OK ( 5.25 sec) h2o-2.inp -75.93978939363188 OK ( 5.12 sec) h2o-3.inp -75.94409355396154 OK ( 17.55 sec) h2o-4.inp -75.95928404015750 OK ( 16.92 sec) h2o-5.inp -75.51398967219441 OK ( 17.15 sec) Hg_rel.inp -19596.66535598632981 OK ( 28.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rel (50 of 249) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-3 (64 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.81 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.01 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.13 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.11 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.18 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.30 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.52 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.18 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.11 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.38 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.43 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.75 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.18 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.86 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.89 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.85 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.27 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.89 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.24 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.82 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.34 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.31 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.76 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.88 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.01 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.93 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.01 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.01 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.94 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.13 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.28 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.32 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.24 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.28 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.21 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.33 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.53 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.29 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.37 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.54 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.52 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.34 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.54 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.32 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137041 OK ( 2.35 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.11 sec) UO2-4x4x4-autofit.inp -948.240950200239240 OK ( 1.34 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.40 sec) UO2-2x2x2-coord-0.inp -77.461096471996441 OK ( 0.19 sec) UO2-2x2x2-coord-1.inp -77.461096471996456 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996470 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420331 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-7-1 (47 of 249) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-opt (65 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 18.74 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 18.27 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 22.46 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 29.00 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 24.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mom-2 (48 of 249) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-block (66 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 47.10 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.90 sec) w512_pint_nose.inp 9.5780711530211349 OK ( 2.80 sec) w512_pint_gle.inp -3.5646497002020952 OK ( 4.33 sec) w512_pint_pile.inp 3.1079980573529817 OK ( 5.33 sec) w512_pint_piglet.inp 218.99114652708744 OK ( 33.61 sec) w512_pint_qtb_fp0.inp 3.1097152626525495 OK ( 6.00 sec) w512_pint_qtb_fp1.inp 3.1102704018039251 OK ( 5.71 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052432 OK ( 6.29 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.51 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.65 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 28.40 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.21 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 26.99 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 28.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Pimd/regtest-2 (29 of 249) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ls-rtp (67 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 16.86 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 17.42 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 16.89 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 17.48 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 15.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-slab (55 of 249) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest-force-mixing (68 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589264 OK ( 9.86 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083132229 OK ( 28.41 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.78 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.76 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 27.41 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257247 OK ( 34.80 sec) O2-triplett-ADMMS.inp -31.21968910656244 OK ( 6.99 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-qps (51 of 249) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-xc (69 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395054 OK ( 0.64 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.92 sec) Ar-2.inp -21.04944231395055 OK ( 0.68 sec) Ar-3.inp -21.04610871679239 OK ( 0.48 sec) H2O_tddfpt.inp - OK ( 2.96 sec) H2O-tddfpt-saop.inp -17.25120086999118 OK ( 6.50 sec) Ar-4.inp -21.02354170107186 OK ( 1.22 sec) Ar-5.inp -20.99356122928001 OK ( 0.62 sec) pyridine.inp -57.88808976772817 OK ( 1.57 sec) Ar-12.inp -20.98454527375585 OK ( 0.19 sec) Ar-6.inp -63.10192148105190 OK ( 0.62 sec) Ar-7.inp -63.10192148105186 OK ( 0.34 sec) Ar-8.inp -63.10192148105187 OK ( 0.35 sec) Ar-9.inp -63.29915444324031 OK ( 0.69 sec) Ar-10.inp -63.29916456439325 OK ( 0.60 sec) Ar-11.inp -63.29916456439324 OK ( 0.59 sec) Ar-13.inp -21.19887770475341 OK ( 1.73 sec) K2.inp -0.37652979317666 OK ( 1.13 sec) H2.inp -1.06345574964568 OK ( 0.36 sec) H2O-geoopt.inp -17.15265559026890 OK ( 1.48 sec) H2O-fixed.inp -17.15247383327701 OK ( 1.41 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.52 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.48 sec) H2-inpp.inp - OK ( 0.37 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.40 sec) core_pp_1.inp -17.06757316686475 OK ( 0.25 sec) core_pp_2.inp -16.52445511182576 OK ( 0.45 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.45 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.32 sec) H2O-none.inp -17.64549062000259 OK ( 0.28 sec) H2O-noheader.inp -17.64549062000259 OK ( 0.30 sec) h4.t1.inp -2.09271001057907 OK ( 0.33 sec) h4.t2.inp -1.16908577343929 OK ( 0.44 sec) h4.t3.inp -2.02728809228922 OK ( 0.43 sec) h4.t4.inp 2.20545334174388 OK ( 0.44 sec) h4.t5.inp -2.09271001057907 OK ( 0.41 sec) h2.t1.inp -1.13667556232085 OK ( 3.85 sec) h2.t2.inp -1.13667556232085 OK ( 4.05 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 17.71 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.59 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.72 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.62 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.72 sec) Ne_debug.inp -34.33457110264323 OK ( 2.67 sec) ghost_md.inp 0.00000000000000 OK ( 1.95 sec) hf.inp -19.51410572401956 OK ( 0.22 sec) He_PBE.inp -1.14398524502663 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-1 (61 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-wfn-fitting (70 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.61 sec) H+.TI.inp 0.01842623370778 OK ( 0.77 sec) He2H-.inp -0.64219584509882 OK ( 0.54 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.38 sec) He2H-bloechl-md.inp -0.53855807719626 OK ( 0.81 sec) He2H-bloechl.inp -0.33998448719887 OK ( 0.45 sec) H2O-bloechl.inp -17.15579833528771 OK ( 2.55 sec) H2O-bloechl-Spl.inp -17.15578542650515 OK ( 2.79 sec) H2O-bloechl-restraint.inp -17.14839328266546 OK ( 3.19 sec) CN.inp 0.751382 OK ( 0.48 sec) rsgrid-dist-1.inp -1.71460241038275 OK ( 2.05 sec) 2H2O_bsse.inp -0.000221 OK ( 1.27 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.87 sec) 3H2O_bsse.inp -1.271011 OK ( 2.61 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.37 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.88 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 0.99 sec) H2O-langevin-2.inp -17.14566019286766 OK ( 0.79 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.04 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.75 sec) H2O-ata.inp -17.14619644944914 OK ( 0.89 sec) CN-lowdin.inp 1.000000 OK ( 0.49 sec) H-ROKS.inp -0.47437344093798 OK ( 0.69 sec) N-ROKS.inp -9.72861898224369 OK ( 0.81 sec) O2-ROKS.inp -31.86289250218324 OK ( 2.84 sec) H+solv1.inp -0.10460403923648 OK ( 1.81 sec) H2O-solv.inp -14.76967241543248 OK ( 2.17 sec) H2O-solv2.inp -14.76967241543246 OK ( 2.15 sec) H2O-xc_none.inp -13.34544293762805 OK ( 1.38 sec) dynamics.inp -15.53408184313188 OK ( 0.37 sec) CH3OH.inp - OK ( 0.56 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.75 sec) rsgrid-dist-3.inp -16.47649111001137 OK ( 2.15 sec) dynamics-2.inp -17.19699427513619 OK ( 2.06 sec) ghost_overlap.inp -17.10554013359497 OK ( 1.72 sec) ghost_overlap_vdw.inp -17.10561530430222 OK ( 1.48 sec) NO2-mulliken.inp 1.000000 OK ( 2.18 sec) NO2-lowdin.inp 1.000000 OK ( 2.26 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 1.12 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242800 OK ( 6.40 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 12.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-3 (59 of 249) done in 92.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.41 sec) C2H4.inp -13.40449179131760 OK ( 1.83 sec) He2_ddapc_constraint.inp -5.12409717641063 OK ( 2.21 sec) He2_ddapc_constraint-2.inp -45.93921477296827 OK ( 2.45 sec) He2_ddapc_constraint-3.inp -6.83736408121059 OK ( 3.00 sec) He2_none.inp -5.14307655580283 OK ( 1.34 sec) He2_none_full_all.inp -5.14633419449011 OK ( 2.57 sec) He2_none_full_single.inp -5.14635296460525 OK ( 2.41 sec) He2_none_full_inverse.inp -5.14635321506530 OK ( 2.44 sec) He2_lumos.inp - OK ( 6.15 sec) H2O-geo-ot-evals.inp -16.79779859561376 OK ( 1.08 sec) H2O-geo-ot-mols.inp -33.56384349081989 OK ( 1.92 sec) H2O-geo-ot-pdos.inp -17.11010057083329 OK ( 3.74 sec) H2O-geo-pdos.inp -17.11090886162132 OK ( 2.99 sec) H2O-geo-pdos_comp.inp -17.11090886166297 OK ( 4.66 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 5.12 sec) H2O-geo-pdos_comp_list.inp -17.11090886166296 OK ( 4.52 sec) H2O-geo-ot-lumo-all.inp -17.08951226957498 OK ( 3.70 sec) sic_ddapc_rt.inp -13.49756236388500 OK ( 1.19 sec) He2_ddapc_constraint-4.inp -5.11306984458352 OK ( 2.72 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 9.20 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.49 sec) sic_energy.inp -16.68885651353145 OK ( 0.55 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.28 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.29 sec) He_a_yz.inp -2.79892418663782 OK ( 0.21 sec) He_a_xy.inp -2.79892418663782 OK ( 0.23 sec) He_a_x.inp -2.79892988624903 OK ( 0.21 sec) He_a_y.inp -2.79892988624903 OK ( 0.36 sec) He_a_z.inp -2.79892988624903 OK ( 0.27 sec) H2O-geo-dos-1.inp -17.11090886164502 OK ( 3.39 sec) H2O-geo-dos-2.inp -17.11090886164502 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot (60 of 249) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt (71 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-stda (72 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.18 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.35 sec) h2o_pint_qs_nve.inp -17.137404051037063 OK ( 9.96 sec) h2o_pint_qs_nose.inp -17.129537082566639 OK ( 9.58 sec) h2o_pint_qs_nose_restart.inp -17.129536882619892 OK ( 8.87 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.12 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.24 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.28 sec) he32_only.inp -2.1415575929544179E-005 OK ( 52.04 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 51.95 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.10 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.04 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 49.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Pimd/regtest-1 (28 of 249) done in 318.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-libxc (73 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672850 OK ( 30.92 sec) H2plus2_implicit_md.inp -0.480570779548886 OK ( 19.77 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 11.30 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-1 (62 of 249) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-2 (74 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.62 sec) base2.inp -4.08611630192434 OK ( 3.50 sec) base3.inp -4.08519715577319 OK ( 6.72 sec) str1.inp -4.08612900850098 OK ( 7.67 sec) str2.inp -32.67544573650540 OK ( 42.49 sec) str3.inp -4.08521550626913 OK ( 39.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-scc-2 (58 of 249) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-1 (75 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-1 c_1.inp -45.10384660417718 OK ( 7.75 sec) c_2.inp -45.68042106170508 OK ( 16.82 sec) c_3.inp -45.66762356227665 OK ( 10.46 sec) c_4.inp -45.66762356227670 OK ( 10.45 sec) c_5.inp -46.02680478900013 OK ( 6.05 sec) c_6.inp -45.65758013574258 OK ( 5.61 sec) c_gapw.inp -302.06260709151820 OK ( 13.08 sec) c_gapwxc.inp -45.66746891705027 OK ( 12.71 sec) cn_1.inp -49.27303752714242 OK ( 13.51 sec) c_dos.inp -45.65699752126633 OK ( 36.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kp-1 (53 of 249) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-2 (76 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.05 sec) wfn_mix_1.inp -16.04727317022363 OK ( 1.75 sec) wfn_mix_2.inp -17.19408422718460 OK ( 7.55 sec) wfn_mix_loc-0.inp -17.18852591875707 OK ( 5.67 sec) wfn_mix_loc-1.inp -16.86459883778998 OK ( 3.18 sec) wfn_mix_loc_mark-0.inp -17.18852591875708 OK ( 5.89 sec) wfn_mix_loc_mark-1.inp -16.75084004876585 OK ( 2.00 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.49 sec) H2O-delta-01.inp -16.81088193411485 OK ( 9.43 sec) H2O-delta-02.inp -17.17819891050899 OK ( 4.63 sec) H2O-delta-03.inp -16.81088185881685 OK ( 10.21 sec) H2O-delta-04.inp -17.17819854564585 OK ( 4.98 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.90 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-3 (63 of 249) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-12 (77 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903297 OK ( 5.68 sec) argon06.inp -85.18920856558491 OK ( 2.84 sec) argon07.inp -85.02497817793925 OK ( 6.46 sec) argon08.inp -85.02306261372544 OK ( 6.63 sec) argon09.inp -85.02787775598860 OK ( 4.03 sec) argon10.inp -85.02786470427114 OK ( 3.60 sec) argon11.inp -84.67837136855212 OK ( 7.24 sec) argon12.inp -84.67843111945312 OK ( 9.53 sec) argon13.inp -84.81673425605003 OK ( 4.93 sec) argon14.inp -84.69943317947254 OK ( 3.36 sec) argon-beef.inp -42.46387625350551 OK ( 11.87 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.36 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.16 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.85 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-3 (64 of 249) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lvlshift (78 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.28 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.33 sec) H+.inp 0.23499952945092 OK ( 0.67 sec) ch2o-4.inp -5.75087369849491 OK ( 0.31 sec) ch2o-5.inp -5.75463063389103 OK ( 1.04 sec) ch2o.inp -5.75087391751537 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.09 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 2.99 sec) h2o-2.inp -130.54671457542989 OK ( 2.36 sec) h2o-3.inp -130.53135445145830 OK ( 2.83 sec) h2o-4.inp -130.55701202522687 OK ( 3.10 sec) h2o.inp -130.41378131485678 OK ( 1.31 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.87 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.16 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.15 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.16 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.19 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.11 sec) h2o-5.inp -130.55701160134765 OK ( 3.70 sec) test-lsd.inp -5.75878702495211 OK ( 0.69 sec) fa_atprop.inp -5.75463073188987 OK ( 0.21 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.08 sec) h2o_atprop.inp -130.55609411129308 OK ( 9.49 sec) h2o_md.inp -130.43511524968483 OK ( 6.03 sec) h2o_emd.inp -4.06522754234820 OK ( 2.15 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.83 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.90 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.76 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.63 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.66 sec) h2o_disp2.inp -130.75835613183952 OK ( 1.75 sec) h2o_disp3.inp -130.76542984866674 OK ( 8.30 sec) h2o-6.inp -131.25337252595799 OK ( 6.96 sec) h2o-7.inp -131.26536755467674 OK ( 9.87 sec) h2o-atprop1.inp -130.77763634728399 OK ( 11.63 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.82 sec) h2o-atprop3.inp -131.33465894123006 OK ( 7.84 sec) c_kp1.inp -13.76936383448729 OK ( 10.64 sec) c_kp2.inp -13.76786043591555 OK ( 8.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-scc (57 of 249) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-plus_u (79 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.88 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.81 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 4.30 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 4.71 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.86 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.13 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.60 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.04 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.05 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.60 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.41 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt (71 of 249) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-3 (80 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.40 sec) geo_opt_cg_2pnt.inp -35.282422123859661 OK ( 0.43 sec) geo_opt_cg_fit.inp -35.282422125840000 OK ( 0.93 sec) geo_opt_cg_gold.inp -35.282422125930800 OK ( 0.85 sec) geo_opt_lbfgs.inp -35.282422125160863 OK ( 0.30 sec) cell_opt_direct_bfgs.inp -35.644084205321477 OK ( 0.83 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340818 OK ( 0.82 sec) cell_opt_direct_cg_gold.inp -35.644084195146753 OK ( 2.30 sec) cell_opt_direct_lbfgs.inp -35.644084204264857 OK ( 0.43 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653678 OK ( 2.87 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151507670 OK ( 1.71 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936735 OK ( 3.88 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204423564 OK ( 3.11 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084184097181 OK ( 1.05 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 0.37 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242121 OK ( 0.52 sec) cs_geo_opt_cg_fit.inp -34.165775838192275 OK ( 1.34 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 1.29 sec) cs_geo_opt_lbfgs.inp -34.165775670048376 OK ( 0.21 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233420 OK ( 0.76 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049006 OK ( 0.67 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391757 OK ( 3.26 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212185 OK ( 0.43 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.78 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395301177581 OK ( 1.02 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859439548 OK ( 2.29 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864667266 OK ( 1.68 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395836559624 OK ( 1.40 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266327 OK ( 0.45 sec) cell_sym_cubic.inp -129.122479138066979 OK ( 2.49 sec) cell_sym_hexagonal.inp -129.052065332287214 OK ( 3.57 sec) cell_sym_monoclinic.inp -129.286370343653886 OK ( 3.15 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702759121 OK ( 2.99 sec) cell_sym_none.inp -129.286370362522121 OK ( 3.10 sec) cell_sym_orthorhombic.inp -129.286369453129367 OK ( 2.76 sec) cell_sym_rhombohedral.inp -129.034371050819232 OK ( 2.70 sec) cell_sym_tetragonal_ab.inp -129.236924463496564 OK ( 2.65 sec) cell_sym_tetragonal_ac.inp -129.221951283765435 OK ( 2.44 sec) cell_sym_tetragonal_bc.inp -129.123186086825513 OK ( 2.49 sec) cell_sym_tetragonal.inp -129.236924439642706 OK ( 2.88 sec) cell_sym_triclinic.inp -129.286370338317653 OK ( 3.35 sec) cell_opt_constraint_none.inp -1210.562919202323883 OK ( 1.53 sec) cell_opt_constraint_xy.inp -1210.460826328444455 OK ( 1.78 sec) cell_opt_constraint_z.inp -1210.524637046906946 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-opt (65 of 249) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-4 (81 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419152 OK ( 14.29 sec) H2-block-02.inp -5.92585104419151 OK ( 13.58 sec) H2-block-03.inp -5.92585104419152 OK ( 14.32 sec) H2-block-04.inp -5.92585104419152 OK ( 14.27 sec) H2-block-05.inp -6.05772455352534 OK ( 3.59 sec) H2-block-06.inp -5.79943194410819 OK ( 29.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-block (66 of 249) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-1 (82 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.08 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 ( 0.01 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 13.62 sec) 3H2_PBE.inp -0.79527067237622 OK ( 23.25 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 13.62 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 23.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-xc (69 of 249) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw-ic-model (83 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw-ic-model (83 of 249) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-md (84 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228186 OK ( 14.85 sec) C-HF-q4-semi.inp 7.4532329880 OK ( 13.90 sec) C-rsPBE-q4-semi.inp 7.3738759261 OK ( 14.66 sec) C-rsPBE-q4-num.inp 7.3738759774 OK ( 4.08 sec) C-rsPBE-q4-num-herm.inp 7.3738759390 OK ( 3.56 sec) H-B3LYP-q1.inp 2.5428631162 OK ( 13.98 sec) O-B97-q6.inp 30.4819187976 OK ( 14.73 sec) O-PBE0-q6.inp 2055.4451565919 OK ( 24.06 sec) O_KG.inp 0.9385716530E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.37 sec) C_nlcc_3.inp 21.5247535026 OK ( 7.19 sec) C_nlcc_4.inp 1463.9389397000 OK ( 42.94 sec) upf1.inp -5.352864657647 OK ( 0.73 sec) upf2.inp -5.363886120382 OK ( 0.68 sec) ecp1.inp -5.362932801635 OK ( 0.10 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.30 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 ( 0.58 sec) Li_NLCC.inp 0.5527955347 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-pseudo (56 of 249) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-1 (85 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055962 OK ( 3.85 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 2.67 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.38 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.56 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.17 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.71 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 0.92 sec) H2O-ls-emd-mcweeny.inp -17.08906866055971 OK ( 3.54 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336615 OK ( 1.62 sec) emd-KG.inp -18.11820168769548 OK ( 2.00 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.93 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.97 sec) H2O-ls-emd-mixing.inp -17.08894042536446 OK ( 6.46 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816964 OK ( 58.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ls-rtp (67 of 249) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-mp2 (86 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 4.41 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 12.47 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.28 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.25 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.33 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.06 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.01 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.03 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.92 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.09 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.87 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.80 sec) water_xTB.inp 0.185374E+00 OK ( 9.26 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-tddfpt-stda (72 of 249) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-2 (87 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886795 OK ( 24.57 sec) H2O_mixed_periodic_planar.inp -17.23057683721452 OK ( 27.61 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 15.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-2 (74 of 249) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nonortho (88 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328596 OK ( 0.34 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 6.28 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.80 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 0.94 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.65 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.80 sec) H2O-qmmm-gauss-6.inp -16.78375982393305 OK ( 0.81 sec) H2O-qmmm-gauss-7.inp -16.89896479548538 OK ( 0.87 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 0.79 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 0.65 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.59 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.03 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.88 sec) H2O-qmmm-gauss-13.inp -16.67363982385494 OK ( 1.51 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.30 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.63 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.73 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.61 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.42 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.70 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.28 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134874 OK ( 14.12 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361090 OK ( 19.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-1 (75 of 249) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-4 (89 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 12.60 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 12.10 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 12.51 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780386 OK ( 12.57 sec) si8_lsd_broy_stm.inp -30.92831595126400 OK ( 4.93 sec) si8_lsd_broy_wc_ene.inp 1440.4655686173 OK ( 4.42 sec) si8_lsd_broy_wc.inp 2032.3788458392 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-2 (76 of 249) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest (90 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581136 OK ( 4.68 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.29 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 3.08 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 6.11 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581136 OK ( 4.05 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997485 OK ( 4.33 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 5.75 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 2.27 sec) diamond_br89_libxc_uks.inp -11.06581614908332 OK ( 28.85 sec) diamond_br89_libxc.inp -11.06581614908332 OK ( 14.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-libxc (73 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-7-2 (91 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 92.79 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest-force-mixing (68 of 249) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-uks-1 (92 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.23 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.14 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.15 sec) water_massive.inp -0.643671130284E+01 OK ( 0.95 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.12 sec) acn-3.inp - OK ( 1.02 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.17 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.26 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.67 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.41 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.85 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.89 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.22 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.15 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.09 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.25 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.20 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.08 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.32 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.61 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.61 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.54 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.60 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.51 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.14 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.63 sec) mfi_geo2.inp 0.0119785072 OK ( 1.27 sec) mfi_geo3.inp 0.0000039863 OK ( 1.51 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.85 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.95 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.91 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.72 sec) argon_opt_cell.inp -0.1961398191 OK ( 8.75 sec) argon_opt_cell_ks.inp -0.1951726468 OK ( 5.26 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.74 sec) Si_tersoff.inp -4.9278652447 OK ( 2.20 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.55 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.61 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.20 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.18 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-12 (77 of 249) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-periodic (93 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 2.39 sec) H2O-rks-otcg.inp 0.00810424620556 OK ( 2.75 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 1.91 sec) H2O-uks-otcg.inp 0.00708256745201 OK ( 3.69 sec) H2O-rks-diag-mulliken.inp 0.04016461164834 OK ( 1.98 sec) H2O-rks-otcg-mulliken.inp 0.04016161485875 OK ( 3.21 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.13 sec) H2O-uks-otcg-mulliken.inp 0.04340807277222 OK ( 3.12 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.89 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.36 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.48 sec) H2O-uks-otcg-lowdin.inp 0.03279099850918 OK ( 1.44 sec) H2O-rks-u_ramping.inp 0.04016157905719 OK ( 6.80 sec) H2O-uks-u_ramping.inp 0.04016672562859 OK ( 10.85 sec) H2O-rks-u_ramping_reset.inp 0.04016030367886 OK ( 8.02 sec) H2O-uks-u_ramping_reset.inp 0.04016518518691 OK ( 12.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-plus_u (79 of 249) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-4 (94 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071315 OK ( 12.96 sec) CH3-PBE0.inp -7.36936246287965 OK ( 9.60 sec) CH3-PBE0_TC.inp -7.35880126707141 OK ( 25.14 sec) CH4-HSE06.inp -8.07752172778822 OK ( 8.93 sec) CH4-HSE06_2.inp -8.07752172778822 OK ( 8.59 sec) CH4-HSE06_TC_2.inp -8.07752172778822 OK ( 14.86 sec) CH4-rsLDA.inp -8.07876568953370 OK ( 10.08 sec) CH4-PBE0.inp -8.07859057522790 OK ( 6.58 sec) CH4-PBE0_TC.inp -8.06493647354338 OK ( 14.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-wfn-fitting (70 of 249) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw (95 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223699 OK ( 9.39 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.86 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 9.89 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.84 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 10.13 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.97 sec) c2h2-gpw-restore.inp -12.47387109223699 OK ( 8.93 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lvlshift (78 of 249) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-6 (96 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.08 sec) Ag.inp -5315.691187428844 OK ( 0.44 sec) Al.inp -242.815232497782 OK ( 0.39 sec) Am.inp -30427.792798441285 OK ( 0.77 sec) Ar.inp -526.694446799818 OK ( 0.30 sec) As.inp -2260.822276847667 OK ( 0.38 sec) At.inp -21838.167125322670 OK ( 0.12 sec) Au.inp -19017.203789898034 OK ( 0.25 sec) Ba.inp -8135.267022793073 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252140 OK ( 0.60 sec) B.inp -24.642996122822 OK ( 0.37 sec) Bk.inp -29092.102935137165 OK ( 0.26 sec) Br.inp -2573.230344502086 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522524 OK ( 0.05 sec) Ce.inp -7580.953295739573 OK ( 0.28 sec) Cf.inp -32945.088998310392 OK ( 0.29 sec) C.inp -37.800453482379 OK ( 0.36 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854797 OK ( 0.16 sec) Co.inp -1380.064008932945 OK ( 0.25 sec) Cr.inp -1048.280115347603 OK ( 0.23 sec) Cs.inp -7783.852858866897 OK ( 0.44 sec) Cu.inp -1660.947580362260 OK ( 0.43 sec) Dy.inp -12424.359254432295 OK ( 0.43 sec) Er.inp -13365.376348109592 OK ( 0.40 sec) Es.inp -28975.418149043024 OK ( 0.05 sec) Eu.inp -11038.900942216149 OK ( 0.39 sec) Fe.inp -1269.185907354048 OK ( 0.06 sec) F.inp -24.155930244393 OK ( 0.27 sec) Fm.inp -31274.345815344732 OK ( 0.31 sec) Fr.inp -24256.533496929889 OK ( 0.45 sec) Ga.inp -141.305136524845 OK ( 0.14 sec) Gd.inp -10382.687670791556 OK ( 0.26 sec) Ge.inp -2076.605271023548 OK ( 0.49 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.21 sec) Hg.inp -18489.969415112231 OK ( 0.60 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656397 OK ( 0.36 sec) I.inp -6277.337937891362 OK ( 0.03 sec) In.inp -5742.002592064516 OK ( 0.35 sec) Ir.inp -16809.392853649329 OK ( 0.53 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503376 OK ( 0.09 sec) La.inp -8907.178393447972 OK ( 0.13 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558783 OK ( 0.19 sec) Lu.inp -13847.754838320025 OK ( 0.25 sec) Md.inp -32034.920390459134 OK ( 0.20 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992357 OK ( 0.42 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.55 sec) Nb.inp -3788.706944734594 OK ( 0.17 sec) Nd.inp -9285.360557295495 OK ( 0.55 sec) Ne.inp -128.741292431383 OK ( 0.49 sec) Ni.inp -1507.584369129008 OK ( 0.41 sec) N.inp -54.324392743876 OK ( 0.11 sec) No.inp -32781.062987846948 OK ( 0.12 sec) Np.inp -26324.227023421874 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778900 OK ( 0.25 sec) Pa.inp -25009.637645804294 OK ( 0.28 sec) Pb.inp -19523.620036653607 OK ( 0.44 sec) Pd.inp -4937.941493761926 OK ( 0.47 sec) P.inp -341.025422074613 OK ( 0.75 sec) Pm.inp -9651.249736044914 OK ( 0.30 sec) Po.inp -20670.502303047509 OK ( 0.27 sec) Pr.inp -8895.969300207929 OK ( 0.19 sec) Pt.inp -16995.855824396458 OK ( 0.18 sec) Pu.inp -27028.459891878905 OK ( 0.56 sec) Ra.inp -14723.104398983785 OK ( 0.18 sec) Rb.inp -2936.319637163680 OK ( 0.51 sec) Re.inp -15779.783125021488 OK ( 0.10 sec) Rh.inp -4682.991529519680 OK ( 0.11 sec) Rn.inp -21819.776384259410 OK ( 0.52 sec) Ru.inp -4438.882360361492 OK ( 0.25 sec) Sb.inp -6310.230407621436 OK ( 0.28 sec) Sc.inp -758.665287388328 OK ( 0.32 sec) Se.inp -2401.120959563853 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.27 sec) S.inp -398.093297681922 OK ( 0.29 sec) Sm.inp -10038.122558654828 OK ( 0.43 sec) Sn.inp -6019.814831869669 OK ( 0.27 sec) Sr.inp -3129.388218546484 OK ( 0.19 sec) Ta.inp -14795.474901677380 OK ( 0.31 sec) Tb.inp -11229.649115708402 OK ( 0.17 sec) Tc.inp -4206.714144398888 OK ( 0.12 sec) Te.inp -6614.277191170425 OK ( 0.36 sec) Th.inp -24362.665311390043 OK ( 0.45 sec) Ti.inp -849.069869775766 OK ( 0.28 sec) Tl.inp -18964.980392422694 OK ( 0.13 sec) Tm.inp -12943.673231341252 OK ( 0.45 sec) U.inp -25598.130377186069 OK ( 0.77 sec) V.inp -941.660675122609 OK ( 0.08 sec) W.inp -15283.018032218430 OK ( 0.27 sec) Xe.inp -5307.534782330839 OK ( 0.16 sec) Yb.inp -13395.794054369164 OK ( 0.23 sec) Y.inp -3333.557345854176 OK ( 0.15 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697579 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-1 (82 of 249) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-1 (97 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.60 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825143 OK ( 4.19 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541386 OK ( 4.43 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825143 OK ( 4.48 sec) MD-1.inp -8.09070010111082 OK ( 17.61 sec) MD-2_OT.inp -8.08815690731973 OK ( 16.89 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 16.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-4 (81 of 249) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-2-2 (98 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 17.93 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 16.63 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.53 sec) Ar_spatial_dep_dielec.inp -33.08869360710989 OK ( 10.84 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 34.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-3 (80 of 249) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-1 (99 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359943 OK ( 12.11 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 18.02 sec) almo-md-no-aspc.inp -136.473484272129667 OK ( 6.16 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 11.64 sec) almo-md.inp -136.622582484212359 OK ( 6.76 sec) almo-md-wannier.inp -136.473478973446646 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-md (84 of 249) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-1 (100 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 1.44 sec) H2_pao_exp.inp -1.160920889695207 OK ( 11.45 sec) H2_pao_fock.inp -1.160920879047672 OK ( 10.35 sec) H2_pao_rotinv.inp -1.160920882476057 OK ( 3.06 sec) H2_pao_gth.inp -1.160920853947065 OK ( 6.74 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.21 sec) H2_pao_exp_checkgrad.inp - OK ( 1.58 sec) H2_pao_fock_checkgrad.inp - OK ( 2.81 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.85 sec) H2_pao_gth_checkgrad.inp - OK ( 5.64 sec) H2_pao_fock_checkforces.inp - OK ( 3.72 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.77 sec) H2O_hybrid_ML.inp -17.187378917527731 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-1 (85 of 249) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-4 (101 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 1.20 sec) graphite2.inp -0.197272966937E+02 OK ( 1.29 sec) graphite3.inp -0.195249325150E+02 OK ( 1.26 sec) graphite-stm.inp - OK ( 9.89 sec) graphite-lumo.inp -15.517030 OK ( 2.65 sec) graph_b111.inp 2.15956188E+01 OK ( 13.94 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 22.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nonortho (88 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kind (102 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671325661 OK ( 12.40 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 3.88 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834592 OK ( 8.37 sec) RI_MP2_CH3.inp -7.284101370683138 OK ( 5.94 sec) opt_basis_O_ext_init.inp -0.09704622668679 OK ( 8.75 sec) opt_basis_O_auto_gen.inp -0.09700205193682 OK ( 10.12 sec) opt_basis_O_num_func.inp -0.09706603880283 OK ( 9.18 sec) RI_MP2_CH3_auto.inp -7.283986189880401 OK ( 6.21 sec) RI_MP2_H2O_svd.inp -17.049450983957207 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-mp2 (86 of 249) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-polar (103 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.42 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310796 OK ( 0.40 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.47 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535921 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843927 OK ( 0.53 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522688 OK ( 0.57 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.52 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.52 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.04 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.24 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.62 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.32 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.50 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.78 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.38 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101433 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617942 OK ( 0.50 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.92 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 3.31 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266563 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232695 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.36 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070765 OK ( 0.51 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067937 OK ( 0.31 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845440 OK ( 0.69 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827854365 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855104 OK ( 0.29 sec) UO2-4x4x4-fixd.inp -619.588154772234134 OK ( 0.84 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.38 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.45 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.74 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-7-2 (91 of 249) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-5 (104 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-4 CO.inp -111.98853660284691 OK ( 1.01 sec) CO_xastpxfh.inp -92.34078808086268 OK ( 1.83 sec) CO_xastpxfh_locall.inp -92.76703520816089 OK ( 2.92 sec) CO_xastpxfh_150Ry.inp -92.84739365620345 OK ( 4.02 sec) CO_xastpxfh_pdos.inp -92.34078808086264 OK ( 2.94 sec) H2O_gpw.inp -17.10774257570885 OK ( 3.37 sec) Ne-BP.inp -128.04346037104085 OK ( 2.50 sec) H2O_gpw_full_gapw.inp -17.10774257570855 OK ( 3.30 sec) H2O_Onopaw.inp -17.10774257570895 OK ( 3.50 sec) H2O_allnopaw.inp -16.14000416640055 OK ( 12.62 sec) H2O_Hnopaw_pp.inp -14.67461500142779 OK ( 0.43 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.58 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.52 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.64 sec) H2O_Onopaw_gop.inp -17.10699808931155 OK ( 2.74 sec) Fe.inp -1169.32261586004643 OK ( 0.88 sec) H2O_constant_extpot_GAPW.inp -17.15693243216045 OK ( 3.62 sec) H2O_uniform_efield_GAPW.inp -17.15696477358606 OK ( 6.72 sec) O2_xas_beta_spin.inp -20.79715367779680 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-4 (89 of 249) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-1 (105 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.46 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 5.85 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.94 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.34 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 5.56 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 5.75 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.45 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 5.94 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 5.21 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 5.66 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.17 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-uks-1 (92 of 249) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-2 (106 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414042 OK ( 0.65 sec) H2O-gapw-all.inp -75.88129901177530 OK ( 0.85 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.37 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.36 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.36 sec) H2O-gapwxc-gth.inp -17.16421780562354 OK ( 1.56 sec) H2S-gapw.inp -11.26886317831865 OK ( 0.62 sec) HF_gapw_all_LB.inp -98.78814781392848 OK ( 0.89 sec) OF_gapw_all_lsd_LB.inp -174.10093735008715 OK ( 1.97 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.48 sec) He2-all.inp -5.00398521082518 OK ( 0.79 sec) He2-all-md.inp -5.02915069972230 OK ( 3.67 sec) H2O-gapw-gth-pvh.inp -17.16034506414042 OK ( 0.69 sec) H2O-gapw-all_noortho.inp -75.88145710711743 OK ( 1.29 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.50 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.45 sec) Be_GAPW.inp -14.78558413889693 OK ( 0.48 sec) Na_atom.inp -154.80563563672558 OK ( 2.96 sec) h2o_dist.inp -17.10541211310303 OK ( 1.88 sec) H2S-gapw-gop.inp -11.25667348799610 OK ( 1.73 sec) H2S-gapw-ot.inp -11.03318649928456 OK ( 0.65 sec) H2S-gapw-gop-ot.inp -11.25777225805376 OK ( 1.62 sec) xrd.inp - OK ( 1.19 sec) HF_gapw_TPSS.inp -100.48458714804154 OK ( 18.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw (95 of 249) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-1 (107 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.55 sec) mol.inp -0.713831957463E+02 OK ( 21.89 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.25 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.33 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.07 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.06 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.20 sec) water_3_full.inp -12.8190719912 OK ( 0.55 sec) water_3_full_num.inp -12.8190719693 OK ( 0.72 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.50 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.45 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.60 sec) zwitt.inp -0.336338875788E+02 OK ( 3.19 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.62 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.38 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.84 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest (90 of 249) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-4 (108 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308854 OK ( 2.80 sec) H2O-trunc-auto.inp -75.99943504308850 OK ( 2.91 sec) H2O-coul-0.inp -76.02314790926964 OK ( 2.01 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.51 sec) CH3-trunc-auto.inp -39.13005530688500 OK ( 3.32 sec) CH3-trunc-1.inp -39.36116309714340 OK ( 4.32 sec) CH3-trunc-auto-md.inp -0.387264302061E+02 OK ( 8.12 sec) CH3-coul-0.inp -39.39910229689146 OK ( 3.49 sec) h2o-respa.inp -76.02310918722935 OK ( 18.40 sec) h2o-respa_restart.inp -76.02267217094250 OK ( 12.87 sec) H2O-id-auto.inp -88.00800458675093 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-periodic (93 of 249) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-4 (109 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649565678 OK ( 3.49 sec) almo-no-deloc.inp -137.557304847843596 OK ( 3.10 sec) s-almo-no-deloc.inp -376.101195108668833 OK ( 6.39 sec) s-almo-no-deloc-odd-ne.inp -115.255611340440865 OK ( 6.00 sec) FH-chain.inp -98.108319996509024 OK ( 4.67 sec) ion-pair.inp -115.006279639494920 OK ( 36.25 sec) LiF.inp -127.539319485632063 OK ( 10.26 sec) zero-electron-frag.inp -98.728605260076407 OK ( 7.04 sec) matrix-iterate.inp -127.379124535162958 OK ( 12.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-2 (87 of 249) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-3 (110 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.85 sec) CH4-PBE0_TC.inp -7.94392207394991 OK ( 6.17 sec) CH3-PBE0_TC.inp -7.34351803811804 OK ( 7.09 sec) CH3-PBE0_TC_LRC.inp -7.35848767039025 OK ( 11.59 sec) CH4-PBE0_TC_LRC.inp -7.96099821193443 OK ( 8.30 sec) farming-1.inp - OK ( 11.92 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196707867272 OK ( 1.65 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 10.79 sec) wB97X-V.inp -1.11098988553847 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-4 (94 of 249) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-2 (111 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.17 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.28 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.57 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.12 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.61 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.83 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.10 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.25 sec) no-gapw-4.inp 0.380133E+03 OK ( 3.75 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.44 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.46 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.57 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.46 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.39 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.17 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.18 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.46 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.11 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.21 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.45 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.40 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-6 (96 of 249) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-3 (112 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 2.67 sec) ZrF2-PM6.inp -986.05934590965080 OK ( 0.58 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.02 sec) Fe2.inp -841.18110698087821 OK ( 0.28 sec) FeC.inp -545.05816363206463 OK ( 0.21 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.18 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.12 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.36 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488248310 OK ( 2.39 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.22 sec) c2h5cl.inp -567.95662868872853 OK ( 10.36 sec) sio2.inp -655.26147156431978 OK ( 3.05 sec) stp1.inp -1789.84713338782421 OK ( 0.22 sec) stp2.inp -1866.80999960500094 OK ( 0.43 sec) stp3.inp -1830.57737362865191 OK ( 0.22 sec) stp4.inp -1855.59205973407597 OK ( 0.18 sec) stp6.inp -1789.84713338782490 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389434 OK ( 1.88 sec) zn_1w_debug.inp -329.29454943710687 OK ( 9.19 sec) H2O-32.inp -10178.11028409525898 OK ( 5.31 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.43 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.22 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-2-2 (98 of 249) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hole-funct (113 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005873 OK ( 6.32 sec) H2_dist_0.9_pao.inp -1.153696829899645 OK ( 6.60 sec) H2_dist_1.2_pao.inp -1.105593015895884 OK ( 5.42 sec) H2_dist_0.9_GP.inp -1.153605590903997 OK ( 0.73 sec) H2_dist_0.9_NN.inp -1.153602373733846 OK ( 2.92 sec) H2_dist_0.9_LAZY.inp -1.153510619361057 OK ( 0.67 sec) H2_GP_pot_checkforces.inp - OK ( 4.59 sec) H2_GP_overlap_checkforces.inp - OK ( 4.22 sec) H2_GP_r12_checkforces.inp - OK ( 4.97 sec) H2_LAZY_checkforces.inp - OK ( 4.56 sec) H2_NN_r12_checkforces.inp - OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-4 (101 of 249) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/MC/regtest (114 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-1 H2O.inp -17.13993294347306 OK ( 1.36 sec) H2O-print.inp -17.13993294347305 OK ( 3.03 sec) H2O-OT-1.inp -17.13993288711869 OK ( 1.59 sec) H2O-OT-2.inp -17.13993271169252 OK ( 1.40 sec) H2O-OT-3.inp -17.14010565296122 OK ( 4.17 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.68 sec) H2O-OT-5.inp -17.14028120016577 OK ( 0.42 sec) H2O-OT-6.inp -17.14023441038943 OK ( 2.18 sec) H2-1.inp -0.81434928939889 OK ( 1.63 sec) H2-2.inp -0.80551808334122 OK ( 1.30 sec) H2-3.inp -0.81893458480540 OK ( 1.58 sec) Ar-14.inp -20.95260103651541 OK ( 0.27 sec) Ar-15.inp -20.94915328744440 OK ( 0.38 sec) Ar-16.inp -20.95260103651541 OK ( 0.31 sec) Ar-17.inp -20.94915310647808 OK ( 0.29 sec) Ar-18.inp -20.95260103651541 OK ( 0.28 sec) Ar-19.inp -20.94915329488926 OK ( 0.36 sec) Ar-20.inp -20.95260103651541 OK ( 0.33 sec) Ar-21.inp -20.94915329581157 OK ( 0.34 sec) H2O-7.inp -16.61131960956056 OK ( 0.59 sec) H2O-8.inp -16.81098263922691 OK ( 1.50 sec) H2O-9.inp -16.81101028393631 OK ( 0.84 sec) H2O-10.inp -16.81101154661028 OK ( 1.03 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.20 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.50 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 2.49 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.41 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.34 sec) H2O-OT-ASPC-6.inp -17.13941008477994 OK ( 1.08 sec) H2O-bs_input.inp -17.13993294347306 OK ( 1.12 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.31 sec) H2O-broyden-2.inp -17.16049547937288 OK ( 2.49 sec) H2O-inverse_up.inp -17.14017488222630 OK ( 1.71 sec) H2O-magnetic.inp 0.00000000 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-1 (97 of 249) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kind ch2o_1.inp -22.56644338703060 OK ( 0.58 sec) ch2o_2.inp -22.56644338703060 OK ( 0.57 sec) ch2o_3.inp -59.93603129436755 OK ( 0.69 sec) ch2o_4.inp -59.93603129436755 OK ( 0.52 sec) ch2o_5.inp -22.56644338703060 OK ( 0.49 sec) ch2o_6.inp -59.93603129436755 OK ( 0.58 sec) ch2o_7.inp -22.56644338703060 OK ( 0.52 sec) ch2o_8.inp -22.56644338703060 OK ( 0.61 sec) ch2o_9.inp -22.56644338703060 OK ( 0.67 sec) H2_upf.inp -1.13501863684875 OK ( 7.94 sec) H2O_upf.inp -17.11482669683248 OK ( 12.11 sec) CH2O_upf.inp -22.74202838458214 OK ( 15.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-kind (102 of 249) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-2 (115 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-bs (116 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.59 sec) h2o_LRraman_loc.inp 0.00915 OK ( 9.29 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.80 sec) H2O_md_polar.inp 0.63549 OK ( 20.90 sec) xTB_LRraman.inp 0.00624 OK ( 0.26 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-polar (103 of 249) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-filtermat (117 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466724905944 OK ( 6.83 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 7.51 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 17.07 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 16.85 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.76 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.71 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-1 (100 of 249) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-4 (118 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702959 OK ( 12.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sccs-2 (111 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-7 (119 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 6.91 sec) CH3_GPW.inp -7.299545357477854 OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-3 (110 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-pol (120 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-1 CO.inp -110.24233125201631 OK ( 0.49 sec) CO_xastphh.inp -100.25171072116862 OK ( 0.65 sec) CO_xastphh_r.inp -90.51322995242391 OK ( 1.36 sec) CO_xastpfh.inp -79.09997117400269 OK ( 2.09 sec) CH3SH_xastpfh_overlap.inp -430.51912534155201 OK ( 16.29 sec) CH3SH_xastpfh_list.inp -430.51907934798294 OK ( 4.97 sec) c8_pmix_gapw_all.inp -302.63376739633452 OK ( 7.05 sec) c8_pmix_gapw_all_xashh.inp -297.77088288768681 OK ( 6.41 sec) c8_broy_gapw_all.inp -303.76231051465908 OK ( 1.61 sec) c8_broy_gapw_all_xashh.inp -296.95066303778725 OK ( 14.43 sec) CO_xastpfh_gsot.inp -79.09997113686583 OK ( 3.00 sec) CO_xastpflex.inp -104.77564814878919 OK ( 7.03 sec) CO_xastpflex_c0.3l0.7.inp -96.35063984136575 OK ( 1.18 sec) CO_xastpflex_c0.3.inp -96.24333752598665 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-1 (99 of 249) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-6 (121 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.72 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.56 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.81 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.67 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.29 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.80 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.85 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.89 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.89 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.90 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.57 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.39 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.70 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.71 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-1 (105 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-2 (122 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-1 almo-x.inp -137.653122943848416 OK ( 2.86 sec) almo-guess.inp -137.653042892987742 OK ( 6.36 sec) almo-scf.inp -137.652214083395791 OK ( 7.68 sec) almo-d.inp -85.963944792920202 OK ( 13.05 sec) almo-fullx.inp -137.653899517158067 OK ( 3.13 sec) almo-fullx-then-scf.inp -137.653043387277364 OK ( 4.87 sec) almo-then-wannier.inp -137.653091045563684 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-1 (107 of 249) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-2-1 (123 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641271707 OK ( 7.68 sec) Si_bulk8-2.inp -31.297821641265575 OK ( 7.69 sec) Si_bulk8-3.inp -31.297821641293734 OK ( 7.26 sec) Si_bulk8-4.inp -31.297821641286429 OK ( 7.30 sec) Si_bulk8-5.inp -31.297821641187308 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-filtermat (117 of 249) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-2 (124 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833844243 OK ( 7.89 sec) cu2cl6_m3_std.inp -169.43148332891644 OK ( 7.91 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859615 OK ( 7.63 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975063 OK ( 7.41 sec) o2.inp -31.67129696552362 OK ( 9.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-bs (116 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sparsity (125 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668859435 OK ( 6.55 sec) Al2O3.inp -202.455703790512871 OK ( 4.57 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.67 sec) Co_complex.inp -134.129933980713759 OK ( 1.61 sec) N3_rp_md.inp -270.165560049590454 OK ( 11.08 sec) N3_dp_md.inp -270.165693708851222 OK ( 10.67 sec) N3_rp_dp_md.inp -270.165612978410138 OK ( 11.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-4 (109 of 249) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-2 (126 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 4.24 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832586 OK ( 5.32 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.90 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 0.89 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.55 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730271 OK ( 2.20 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822982 OK ( 0.92 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835268 OK ( 5.92 sec) CH_GV09_1.0.inp -4.43307760724314 OK ( 9.49 sec) H2O_GV09_1.0.inp -13.36025091212548 OK ( 11.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hole-funct (113 of 249) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-2 (127 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400360 OK ( 3.02 sec) si8_broy_kry.inp -31.06534449804038 OK ( 4.64 sec) si8_broy_kry_r.inp -31.06537126808183 OK ( 9.63 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.57 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.40 sec) si8_broy_lsd.inp -31.14863007679920 OK ( 5.13 sec) md-01.inp -0.116386167908E+01 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-7 (119 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest (128 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 0.48 sec) N3-2.inp -29.65932125323277 OK ( 2.20 sec) N3-3.inp -29.49104040862252 OK ( 2.17 sec) N3-4.inp -29.21393266862671 OK ( 2.08 sec) N3-5.inp -29.50636857426621 OK ( 4.05 sec) N3-6.inp -29.47155900904377 OK ( 1.96 sec) N3-7.inp -29.34245996448363 OK ( 2.52 sec) N3-8.inp -27.49588880542825 OK ( 1.70 sec) N3-9.inp -29.51855317477934 OK ( 1.66 sec) N3-10.inp -29.76885496565160 OK ( 1.04 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.88 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.78 sec) H-1.inp -0.48747822927140 OK ( 0.29 sec) H-2.inp -0.48747588716604 OK ( 0.40 sec) H2O-1.inp -15.42239209735920 OK ( 0.30 sec) H2O.inp -17.16150637179140 OK ( 1.18 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.93 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.73 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.59 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.83 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.28 sec) H2_trip.inp -0.71619563505473 OK ( 0.67 sec) C-sic-1.inp -5.25260234791275 OK ( 1.56 sec) C-sic-2.inp -5.28420620593519 OK ( 1.07 sec) C_ot.inp -5.33746454516258 OK ( 0.75 sec) C_fermi.inp -5.34109284627946 OK ( 0.37 sec) Al_fermi.inp -8.17296838739042 OK ( 1.88 sec) H2O-plan-2.inp - OK ( 1.91 sec) H2O-plan-3.inp - OK ( 17.56 sec) H2O-broy.inp -15.92280592863543 OK ( 0.45 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-2 (106 of 249) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-1 (129 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.48 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.48 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.09 sec) arginine.inp 0.109450724370E+00 OK ( 0.30 sec) arginine0.inp 0.115267385339E+00 OK ( 0.28 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 0.96 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.32 sec) liquid.inp -0.857747949868E+02 OK ( 1.72 sec) wat125.inp -0.201482786158E+01 OK ( 0.55 sec) wat125_Tanneal.inp 125.767 OK ( 0.57 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.70 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.88 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.37 sec) acn-2.inp - OK ( 1.01 sec) H2OFe-5_75-2.inp - OK ( 0.59 sec) I3.inp 0.130398739829E+02 OK ( 0.18 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-5 (104 of 249) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-dm (130 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.41 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.38 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112359 OK ( 0.27 sec) H2_curvy-1.inp -27.808687287777033 OK ( 1.93 sec) H2_curvy-2.inp -27.808687287777047 OK ( 5.28 sec) H2_curvy-3.inp -27.808687287777040 OK ( 1.92 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.29 sec) H2O-ewindow-01.inp -17.178459065026118 OK ( 7.52 sec) H2O-dft-ecube.inp -51.496123149381518 OK ( 4.80 sec) H2O-dipole.inp 0.48621123 OK ( 3.63 sec) H2O-restart-write.inp -51.496123149381511 OK ( 3.33 sec) H2O-restart-read.inp -51.496123418414200 OK ( 1.61 sec) H2O-restart-read-curvy.inp -51.496124073690879 OK ( 2.30 sec) H2O-curvy-prop.inp -17.163926787927839 OK ( 3.80 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.36 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.33 sec) ch4_DIIS-TRS4.inp -7.995026750654218 OK ( 0.66 sec) cho_DIIS-TRS4.inp -22.137028020221496 OK ( 1.03 sec) C_TRS4.inp -5.308247532640414 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-3 (112 of 249) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-md-extrap (131 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.90 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.65 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.09 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.32 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.30 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.73 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.85 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.04 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.22 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.65 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.37 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.98 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.12 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.96 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.27 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.28 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.79 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.08 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.08 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.12 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.95 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.88 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.68 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.51 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.04 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.48 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.57 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-4 (108 of 249) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-3 (132 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.74 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.40 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.31 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.92 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.61 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.52 sec) no_list-1.inp 0.105739E+04 OK ( 4.22 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.44 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.19 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.09 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.75 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.30 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-4 (118 of 249) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-3 (133 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743424 OK ( 2.30 sec) H2O-3.inp -23.374149178307945 OK ( 7.16 sec) N3-rp_colvar.inp -270.215634431173044 OK ( 10.32 sec) Periclase.inp -44.998481897024476 OK ( 2.58 sec) Periclase_2.inp -42.823082232496290 OK ( 6.28 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.12 sec) LM-KSDO.inp -5270.28169316244475 OK ( 4.58 sec) LM-KSDO-D.inp -5270.37710158078698 OK ( 7.21 sec) SiO2.inp -2190.75483681347851 OK ( 8.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-2 (115 of 249) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-2 (134 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508753 OK ( 5.39 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-2 (127 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-epr-1 (135 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 5.20 sec) CH3_B2PLYP_allelec.inp -39.834792818663487 OK ( 13.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-3 (132 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-4 (136 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.58 sec) deca_cg.inp -0.710872118265616 OK ( 0.34 sec) deca_sc.inp -0.252779471272460 OK ( 0.62 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183949881 OK ( 1.92 sec) nacl_sc.inp -160.303854183861347 OK ( 3.95 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.53 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.31 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-pol (120 of 249) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-3 (137 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.94 sec) MC_QS_restart.inp -51.34909000 OK ( 2.48 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.32 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.04 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.61 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.48 sec) virial.inp -.723498E+03 OK ( 0.69 sec) hmc.inp -2.49775342 OK ( 18.40 sec) MC_QS_cluster.inp -123.50714373283509 OK ( 36.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/MC/regtest (114 of 249) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-3 (138 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.11 sec) ch2o.inp -475.58698781898636 OK ( 0.09 sec) ch4.inp -180.05471494670982 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272011 OK ( 0.28 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.30 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.19 sec) nh4.inp -256.98965446201584 OK ( 0.23 sec) st.inp -2068.33296097918992 OK ( 0.77 sec) ch4-ot.inp -180.05385433112991 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.60 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.29 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.33 sec) hf_z.inp -499.28113628477752 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.47 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.04 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.21 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.33 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.18 sec) md.inp -233.396761017508425 OK ( 3.06 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.40 sec) hcl.inp -279.22122951626670 OK ( 3.44 sec) hcl_ot.inp -279.22471953340295 OK ( 9.30 sec) hcl_z.inp -279.21403016786417 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-2-1 (123 of 249) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-excl-R (139 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.42 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.11 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.30 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.44 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.15 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.38 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.47 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.04 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.55 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.27 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.23 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.61 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.64 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.65 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.18 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.08 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.12 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.02 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.17 sec) cubane_15.inp 0.1143720633 OK ( 0.53 sec) cubane_0.inp 0.1143720633 OK ( 0.47 sec) cf_genpot_debug.inp - OK ( 0.31 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.74 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.07 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.58 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.26 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.12 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.58 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.48 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.43 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.54 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-6 (121 of 249) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-3 (140 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587667 OK ( 1.11 sec) Ar-ref-2.inp -42.09263109461520 OK ( 1.32 sec) Ar-ref-3.inp -42.11488990470019 OK ( 9.08 sec) Ar-ref-4.inp -42.28547136845753 OK ( 12.48 sec) Ar-ref-5.inp -42.11488990470018 OK ( 3.88 sec) Ar-ref-6.inp -42.28547136845753 OK ( 4.21 sec) Ar-ref-7.inp -42.28547136845754 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sparsity (125 of 249) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-excl-G (141 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.14 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 8.02 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 10.86 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.10 sec) Ar_neumann.inp -21.07453252008566 OK ( 21.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-1-2 (122 of 249) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-2 (142 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021758 OK ( 1.19 sec) extrap-2.inp -34.29743946996331 OK ( 1.46 sec) extrap-3.inp -34.29743946992825 OK ( 1.41 sec) extrap-4.inp -23.96820620700135 OK ( 1.64 sec) extrap-5.inp -34.29743946992826 OK ( 1.72 sec) extrap-6.inp -34.29743970376207 OK ( 1.53 sec) extrap-7.inp -24.76638357918710 OK ( 1.94 sec) extrap-8.inp -34.29743792263584 OK ( 1.34 sec) extrap-9.inp -34.29743942804507 OK ( 1.88 sec) extrap-10.inp -34.29743946992826 OK ( 1.81 sec) extrap-1-far.inp -34.03789069166125 OK ( 1.51 sec) extrap-2-far.inp -34.03789067208658 OK ( 1.55 sec) extrap-3-far.inp -34.03789067213825 OK ( 1.23 sec) extrap-4-far.inp -34.03789067210305 OK ( 1.24 sec) extrap-5-far.inp -34.03789067213825 OK ( 1.26 sec) extrap-6-far.inp -34.03789055570316 OK ( 1.12 sec) extrap-7-far.inp -34.03789064672528 OK ( 1.47 sec) extrap-8-far.inp -34.03789067213741 OK ( 1.19 sec) extrap-9-far.inp -34.03789088339506 OK ( 1.51 sec) extrap-10-far.inp -34.03789067213825 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-md-extrap (131 of 249) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lrigpw (143 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041159 OK ( 1.34 sec) H2-big-2.inp -27.808422055528297 OK ( 1.38 sec) H2-big-3.inp -27.808586398678852 OK ( 1.26 sec) H2-big-4.inp -27.808505168773831 OK ( 1.44 sec) H2-big-5.inp -18.233645147453615 OK ( 0.86 sec) H2-big-6.inp -18.233645147453615 OK ( 0.63 sec) H2-big-7.inp -27.808422055041152 OK ( 2.65 sec) H2-big-8.inp -27.808422055041159 OK ( 2.99 sec) H2-big-9.inp -27.808395635731490 OK ( 1.71 sec) H2-big-10.inp -27.861569407709421 OK ( 5.33 sec) H2-big-11.inp -27.861589775905394 OK ( 10.26 sec) H2-big-12.inp -27.808422055041159 OK ( 1.42 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.20 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.38 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.27 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 0.94 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-1 (129 of 249) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lrigpw-2 (144 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.04 sec) c2h4.inp -311.78373390456744 OK ( 0.07 sec) ch2o.inp -475.58698781898772 OK ( 0.07 sec) ch4.inp -180.05471494670982 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.46 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.34 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.09 sec) hf.inp -499.98506659307873 OK ( 0.20 sec) nh4.inp -256.98965446201623 OK ( 0.10 sec) st.inp -2068.33296099067229 OK ( 0.78 sec) ch4-ot.inp -180.05385433112997 OK ( 0.23 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.05 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509784 OK ( 0.55 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.32 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.18 sec) h2op_2.inp -329.25843415610370 OK ( 1.13 sec) h2po4.inp -2630.34613336614620 OK ( 3.96 sec) geom.inp -5484.98115383718232 OK ( 5.64 sec) b2h6_pm6.inp -191.26932146375293 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.19 sec) hcn_pm6.inp -314.52868313880958 OK ( 0.20 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.34 sec) hcl.inp -277.98253318495529 OK ( 0.08 sec) brcl.inp -421.70439235613480 OK ( 0.14 sec) sih_x.inp -96.26092844300446 OK ( 0.05 sec) sih_y.inp -96.26092844300443 OK ( 0.12 sec) tio.inp -349.24954119989434 OK ( 0.11 sec) tio_noheader.inp -349.24954119989434 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.05 sec) h2o_gks.inp -312.50238362395930 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.07 sec) h2o_gks_e.inp -312.28506268668684 OK ( 0.90 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.46 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.58 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.50 sec) dimer_atprop.inp -697.08211512094738 OK ( 0.84 sec) h2o_vib.inp 1922.908930 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest (128 of 249) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-3 (145 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 24.30 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041638 OK ( 12.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ps-implicit-2-3 (133 of 249) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw-cubic (146 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287964 OK ( 6.85 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 8.69 sec) CH3-BP-CAUCHY.inp -7.36936246287965 OK ( 8.15 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 8.08 sec) CH4-BP-MO_DIAG.inp -8.07859057522790 OK ( 4.36 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522790 OK ( 4.21 sec) CH4-BP-NONE.inp -8.07630758920478 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-2 (126 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-1 (147 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.07 sec) H2O-meta.inp -17.16168353866057 OK ( 4.30 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.98 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 0.99 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.44 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 2.60 sec) H2O-tpss.inp -34.47564039700951 OK ( 1.86 sec) H2O-tpss_new.inp -34.47564039700952 OK ( 1.64 sec) farming.inp - OK ( 4.28 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.88 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.05 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-2 (134 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-4 (148 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523568 OK ( 7.65 sec) CH3-BP-NONE_DM.inp -7.36784986947958 OK ( 7.66 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 8.68 sec) CH4-BP-NONE_DM.inp -8.07630758920498 OK ( 4.29 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 4.77 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825144 OK ( 3.91 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-dm (130 of 249) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-3 (149 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.32 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.03 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.22 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.30 sec) H2Om.inp -75.90112324269239 OK ( 6.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-epr-1 (135 of 249) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-4 (150 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.21 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.75 sec) nh3-meta-ref.inp - OK ( 0.29 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.73 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.64 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.62 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.61 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.55 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.57 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.05 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.21 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.30 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.23 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.26 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.39 sec) loop.inp -0.110975214201E+01 OK ( 0.44 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.12 sec) cyhex.inp 0.334467445119E-01 OK ( 0.15 sec) cycbut.inp 0.146699955633E+00 OK ( 0.16 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.99 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.14 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.34 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.21 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.17 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.18 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.63 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.56 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.12 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.61 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.71 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.71 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.59 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.15 sec) lewis.inp -25.423499443424973 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-4 (136 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/LIBTEST (151 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-excl-R (139 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-5-vib (152 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346233113832 OK ( 9.04 sec) H2O_B2PLYP.inp -76.294872753305540 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-double-hybrid-1 (147 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-stress (153 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137046 OK ( 0.78 sec) C4H10-qmmm-gauss-1.inp -27.99615935897715 OK ( 0.47 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.57 sec) C4H10-qmmm-gauss-3.inp -16.28646466174786 OK ( 1.13 sec) C4H10-qmmm-gauss-4.inp -14.20640099562918 OK ( 1.08 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 1.17 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 1.10 sec) C4H10-qmmm-gauss-7.inp -14.93841856836987 OK ( 1.16 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.57 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.70 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.42 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.52 sec) sio2-qmmm-gauss-1.inp -487.25602648630155 OK ( 1.48 sec) sio2-qmmm-gauss-2.inp -487.31898448582228 OK ( 1.55 sec) sio2-qmmm-gauss-3.inp -488.02714102063817 OK ( 0.91 sec) constr.inp -28.2314151411 OK ( 2.81 sec) C4H10-qmmm-gauss-12.inp -14.20640099562940 OK ( 1.12 sec) constr_hb_mm.inp -30.72831524249526 OK ( 2.00 sec) constr_hb_qm.inp -30.55019251858203 OK ( 1.98 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-3 (140 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-1 (154 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.36 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.25 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.76 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.39 sec) al2o3.inp -0.281494799779E+03 OK ( 0.77 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.66 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.37 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.42 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.41 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.53 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.36 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.26 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.63 sec) NaCl.inp -0.754271873807E+02 OK ( 0.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.44 sec) water_2_TS.inp -0.0007023080 OK ( 2.74 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.40 sec) argon.inp -0.0001787063 OK ( 2.18 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.34 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.35 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.34 sec) agpt.inp -0.292077327941E+01 OK ( 0.73 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-3 (137 of 249) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-4 (155 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.22 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-excl-G (141 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-2 (156 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.73 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.99 sec) dftd3_t6.inp -84.2986351038 OK ( 3.93 sec) dftd3_t7.inp -84.2986244998 OK ( 4.15 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.20 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.57 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.66 sec) dftd3_t11.inp -84.2986400085 OK ( 4.42 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.37 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.68 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.64 sec) argon-vdW-DF1.inp -85.04054534692069 OK ( 1.24 sec) argon-vdW-DF2.inp -85.20254545254819 OK ( 1.38 sec) argon-vdW-DF-cx.inp -84.54205188165716 OK ( 1.40 sec) argon-vdW-DF1-C09.inp -84.50117957603226 OK ( 1.23 sec) argon-vdW-DF-optB88.inp -84.83650261177327 OK ( 2.31 sec) argon-vdW-DF-optPBE.inp -84.83934531955802 OK ( 2.34 sec) argon-vdW-DF2-b86r.inp -84.62927314675835 OK ( 1.37 sec) argon-vdW-DF-cx0p.inp -42.30331559084073 OK ( 19.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-2 (124 of 249) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-3 (157 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223413 OK ( 6.43 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401850 OK ( 2.94 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312662 OK ( 3.03 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702169 OK ( 7.85 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245470253 OK ( 2.31 sec) Li-hybrid-MCY3.inp -7.46323602712939 OK ( 10.34 sec) Ne-hybrid-MCY3.inp -128.86159937473727 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-3 (138 of 249) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-5 (158 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.05 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.14 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.03 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.13 sec) c_27_TiS2.inp - OK ( 0.03 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.01 sec) c_28_arsenic.inp - OK ( 0.02 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.11 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.24 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.08 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 ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-3 (149 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-laplace-mp2 (159 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.31 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.04 sec) U.inp -25598.253318868879 OK ( 5.93 sec) Ru.inp -15.9518066199 OK ( 2.32 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.11 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.02 sec) atom_c2.inp -0.348633649362 OK ( 0.02 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046116 OK ( 0.29 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.06 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627308395 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.80 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.28 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751127 OK ( 2.93 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-2 (142 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-1 (160 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463626 OK ( 9.76 sec) H2O_ADMM_MP2.inp -17.098151921325275 OK ( 12.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-4 (148 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rpa-cubic-scaling (161 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 4.57 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522790 OK ( 4.02 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.42 sec) CH4-BP-CAUCHY.inp -8.07859057522790 OK ( 4.16 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 4.45 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.21 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003348041 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-3 (145 of 249) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-3 (162 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664167 OK ( 1.50 sec) c8_broy.inp -43.77621008751490 OK ( 1.41 sec) c8_broy_gop.inp -44.22132785401242 OK ( 2.67 sec) c8_broy_gapw.inp -41.31719460954691 WRONG RESULT TEST 1 c8_broy_gapw_gop.inp -41.82739236901148 OK ( 6.08 sec) Ne_nlcc_md.inp -70.15254024270344 OK ( 4.41 sec) c8_broy_elpa.inp -43.77621008751333 OK ( 1.46 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-4 (150 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-2 (163 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.04 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 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 ( 0.01 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.01 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.01 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 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 ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 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 ( 0.02 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.07 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-5 (158 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-3 (164 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.04 sec) c_17_sCrFe.inp - OK ( 0.17 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.14 sec) c_24_aLa.inp - OK ( 0.02 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.25 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-2 (156 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-2 (165 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp - OK ( 0.08 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.644 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.38 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.38 sec) N3dye_vib_bfgs.inp 1503.825097 OK ( 3.25 sec) N3dye_vib_bfgs2.inp 1721.151836 OK ( 1.20 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.30 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.23 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.31 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.16 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-5-vib (152 of 249) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-3 (166 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/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 ( 0.13 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.16 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.65 sec) c_32_Cr23C6.inp - OK ( 0.48 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.16 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.31 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.35 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.23 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.13 sec) c_32_Si34.inp - OK ( 0.26 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.25 sec) c_32_UB12.inp - OK ( 0.21 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.11 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 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 ( 0.06 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-4 (155 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-15 (167 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.96 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.10 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 ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 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 ( 0.06 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.04 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.41 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 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 ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.02 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sym-1 (160 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-2 (168 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-3 CO.inp -113.27555193628896 OK ( 3.00 sec) CO_xastpxhh.inp -103.60211898341176 OK ( 8.37 sec) CO_xastpval.inp -113.27555193676127 OK ( 0.75 sec) CO_xastpxhh_loclist.inp -89.94440214383914 OK ( 1.53 sec) CO_xes_core1homo0.inp -112.77416154443752 OK ( 4.13 sec) CO_xes_core0.5.inp -103.51266887220301 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-3 (157 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-2 (169 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.21 sec) ch3.inp 2.83902802E+01 OK ( 5.81 sec) ch4-admm.inp -7.10694605E+00 OK ( 10.70 sec) h2o.inp 1.26297507E+01 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-stress (153 of 249) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-2 (170 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483270 OK ( 8.39 sec) RI_laplace_MP2_CH3.inp -7.261764758834908 OK ( 9.55 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493405 OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-laplace-mp2 (159 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-nonscc (171 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284300 OK ( 9.34 sec) H2_tz2p_lri_diag.inp -1.05776908391967 OK ( 3.03 sec) H2_tz2p_lri_ot.inp -1.10263848158064 OK ( 2.91 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.75 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.57 sec) O2_debug_ints.inp - OK ( 3.59 sec) H2O_lri_stress.inp -17.14960221355916 OK ( 2.18 sec) H2O_lri_inv_autoselect.inp -17.14529622380935 OK ( 1.14 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.49 sec) H2O_lri_molopt.inp -17.16068996933095 OK ( 11.85 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lrigpw (143 of 249) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-2 (172 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.78 sec) HeH-cdft-newton-fd1.inp -2.432124886120397 OK ( 6.00 sec) HeH-cdft-md-newton-1-1.inp -2.438122049331616 OK ( 3.33 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477499 OK ( 4.45 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478030 OK ( 4.35 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301789 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-3 (162 of 249) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-4 (173 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/LIBTEST test_01.inp - OK ( 5.72 sec) test_02.inp - OK ( 1.71 sec) test_pw.inp - OK ( 0.15 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.54 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.15 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.23 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.38 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.29 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.32 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.33 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.19 sec) test_eri_mme_accuracy.inp - OK ( 1.24 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.31 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.16 sec) test_eri_mme_performance.inp - OK ( 2.81 sec) test_minimax.inp - OK ( 0.87 sec) test_shg_integrals_01.inp - OK ( 1.98 sec) test_shg_integrals_02.inp - OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/LIBTEST (151 of 249) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-5 (174 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137078789 OK ( 3.67 sec) si8_lsd_broy_wc_list.inp 992.1693045482 OK ( 3.63 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823546 OK ( 3.65 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.60 sec) c8_kerker.inp -44.11857062837824 OK ( 0.83 sec) c8_pmix.inp -43.56688833744318 OK ( 0.91 sec) c8_pmix_gapw.inp -41.11266625407766 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-6-3 (166 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-shell-pol (175 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.96 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.04 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.02 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.31 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.03 sec) ethene.inp 0.300193181240E-02 OK ( 0.31 sec) butane.inp 0.465913117368E-01 OK ( 0.92 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.24 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.32 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.44 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.30 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.33 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.38 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.34 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.30 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.37 sec) h2po4.inp -0.793833783008E+01 OK ( 0.71 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.91 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.78 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.27 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 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-2020-06-03_19-58-35/tests/Fist/regtest-1-2 (163 of 249) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-stress (176 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.83 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.52 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.04 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.04 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.98 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.03 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.54 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.97 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.41 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.49 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.12 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.84 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.94 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.99 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468740 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-2 (165 of 249) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hirshfeld (177 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287966 OK ( 6.38 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287965 OK ( 6.19 sec) CH3-BP-NONE.inp -7.36784986947957 OK ( 6.49 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 7.13 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702621 OK ( 6.42 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349526 OK ( 9.48 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-admm-1 (154 of 249) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-image (178 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600316044840 OK ( 10.65 sec) 2H2O_dpa_2.inp -34.38595433658065 OK ( 10.38 sec) 2H2O_dpa_3.inp -34.38555804626003 OK ( 11.36 sec) 2H2O_dpa_4.inp -34.32111668539814 OK ( 8.05 sec) 2H2O_dpa_5.inp -34.38555803503185 OK ( 15.24 sec) 2H2O_dpa_6.inp -34.32111661087026 OK ( 12.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lrigpw-2 (144 of 249) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-4 (179 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.37 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.68 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.68 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.61 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.84 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.88 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.89 sec) ace_ala_nme_pm6_07.inp -67.527158077096146 OK ( 1.65 sec) ace_ala_nme_pm6_08.inp -67.527152239527595 OK ( 1.59 sec) ace_ala_nme_pm6_09.inp -67.527152784707141 OK ( 1.79 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.84 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.00 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.96 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.23 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.42 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-2 (169 of 249) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-meta (180 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581136 OK ( 2.98 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728348 OK ( 4.41 sec) CH3-hybrid-handh-lsd.inp -39.50416074421418 OK ( 3.69 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535612 OK ( 3.91 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303263 OK ( 4.04 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 3.67 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-2 (168 of 249) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-2 (181 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.33 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.51 sec) H+.inp 0.016349647995117 OK ( 0.43 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632459 OK ( 0.03 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.39 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.40 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.99 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.06 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.87 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.78 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.93 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.24 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.20 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.19 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-3 (164 of 249) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.58 sec) HeH-cdft-newton-fd1backward.inp -2.80099212307582 OK ( 1.47 sec) HeH-cdft-newton-fd2.inp -2.71319998186058 OK ( 2.00 sec) HeH-cdft-newton-fd1central.inp -2.76357575991725 OK ( 2.01 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852669920179 OK ( 5.50 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516506 OK ( 1.20 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927315 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-2 (170 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine-2 (182 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-1 (183 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359820 OK ( 0.10 sec) ch2o-3.inp -5.81373413468792 OK ( 0.27 sec) ch2o-r.inp -5.81373413468792 OK ( 0.10 sec) h2-1.inp -0.70875565358819 OK ( 0.02 sec) h2-2.inp -0.70875565358819 OK ( 0.02 sec) h2-3.inp -0.70875565358819 OK ( 0.02 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.65 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.88 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.49 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.54 sec) MoS.inp -2.99616182900092 OK ( 0.45 sec) n2.inp -4.86560729572791 OK ( 0.53 sec) s2.inp -4.83731808711857 OK ( 0.14 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.39 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.77 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.08 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.68 sec) si_kp2.inp - OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/DFTB/regtest-nonscc (171 of 249) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-1 (184 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.29 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.29 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.28 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.26 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.37 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.33 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.35 sec) fixed_points.inp 17.200199874623507 OK ( 0.01 sec) mtd_test0.inp -0.752844452922E-02 OK ( 5.89 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.66 sec) mtd_test0_cuthill.inp -0.876148635024E-02 OK ( 6.16 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 6.22 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-15 (167 of 249) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/DFTB/regtest (185 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428976555 OK ( 8.83 sec) input_shell.inp -178.836492432518241 OK ( 9.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-shell-pol (175 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/xTB/regtest (186 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.28 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.40 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.33 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.14 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.31 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.41 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.13 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.13 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.28 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.68 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.62 sec) sod.inp 0.119421504330E+02 OK ( 0.20 sec) sod2.inp 0.119421504330E+02 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.10 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.97 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.16 sec) H2O-ST_debug.inp 0.0000019837 OK ( 3.94 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 ( 0.26 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.88 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.61 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-2 (172 of 249) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-9 (187 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-4 4ring1.inp -596.99320462496655 OK ( 2.04 sec) 4ring2.inp -596.99253736566266 OK ( 2.08 sec) 5ring1.inp -747.21035426292224 OK ( 2.05 sec) 5ring2.inp -747.21035426293872 OK ( 1.98 sec) 5ring3.inp -747.20965558439957 OK ( 2.02 sec) 6ring1.inp -896.90110401254969 OK ( 2.06 sec) 6ring2.inp -896.90118006227135 OK ( 1.93 sec) 6ring3.inp -896.90058084917916 OK ( 2.13 sec) 6ring4.inp -896.90057395771044 OK ( 2.25 sec) 6ring5.inp -896.90289319870385 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-4 (173 of 249) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-gapw (188 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.39 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.57 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.63 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.12 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 6.38 sec) o2-gapw-uks-4.inp 0.766294E+03 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-5 (174 of 249) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-1 (189 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 2.31 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.89 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.37 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.32 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-stress (176 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-4 (190 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.34 sec) htest_2.inp -17.14603641519601 OK ( 0.36 sec) htest_3.inp -17.14603641519601 OK ( 0.52 sec) htest_4.inp -17.14603641519601 OK ( 0.43 sec) htest_5.inp -17.14603641519601 OK ( 0.48 sec) htest_6.inp -17.14603641519601 OK ( 0.48 sec) htest_7.inp -17.13771713041179 OK ( 0.46 sec) htest_8.inp -17.13771713041179 OK ( 0.47 sec) htest_9.inp -17.13771713041178 OK ( 0.77 sec) hlsd_1.inp -16.81101156813314 OK ( 0.73 sec) hlsd_2.inp -16.81101156813314 OK ( 1.65 sec) hlsd_3.inp -16.81101156813314 OK ( 0.92 sec) hlsd_4.inp -16.81101156813314 OK ( 0.76 sec) hlsd_5.inp -16.81101156813314 OK ( 1.00 sec) hlsd_6.inp -16.80070757658134 OK ( 1.01 sec) hlsd_7.inp -16.80070757658136 OK ( 0.98 sec) hlsd_8.inp -16.80070757658135 OK ( 1.20 sec) hlsd_9.inp -16.80070757658136 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hirshfeld (177 of 249) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-1 (191 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 0.25 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.35 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.34 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.86 sec) o2_ot_chol_1.inp -31.70785812513003 OK ( 0.47 sec) o2_ot_chol_diis_1.inp -31.82229826058756 OK ( 0.55 sec) o2_ot_lwdn_1.inp -31.70373819277883 OK ( 0.43 sec) o2_ot_lwdn_diis_1.inp -31.81621403029245 OK ( 0.41 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.13 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.19 sec) h2o_ot_precond_7.inp -15.97103079420190 OK ( 0.13 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.14 sec) h2o_ot_precond_10.inp -16.03148125390911 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.13 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.17 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.30 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.31 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.22 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.27 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine-2 (182 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-chi-1 (192 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.43 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.35 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.90 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.92 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 10.55 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005364419 OK ( 6.82 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644222530 OK ( 5.87 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.10 sec) G0W0_OH_PBE.inp 11.80 OK ( 12.56 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.38 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 12.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gw-cubic (146 of 249) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-14 (193 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 4.47 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976292 OK ( 4.69 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 4.55 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 6.90 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-image (178 of 249) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-10 (194 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.33 sec) H2-vib_tc.inp -5.75148845 OK ( 5.06 sec) H2O-2.inp -17.14619644944914 OK ( 1.14 sec) H2O-3.inp -17.14553123442894 OK ( 0.86 sec) H2O-4.inp -17.14677584577026 OK ( 0.87 sec) ZrO.inp -62.20520122490131 OK ( 0.48 sec) Ar-12.inp -21.04251999575906 OK ( 0.77 sec) Ar-13.inp -21.12624107439709 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-2-1 (183 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine (195 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.09 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.11 sec) epc_2.inp -4.07355023693330 OK ( 0.08 sec) epc_3.inp -4.10500910796087 OK ( 0.10 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 0.93 sec) fdeb_2.inp - OK ( 0.96 sec) fdeb_3.inp - OK ( 0.84 sec) fdeb_4.inp - OK ( 1.24 sec) fdeb_5.inp - OK ( 0.84 sec) fdeb_6.inp - OK ( 1.35 sec) fdeb_7.inp - OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/DFTB/regtest (185 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-1 (196 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 20.49 sec) acid_water_meta.inp -79.84585655596862 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-meta (180 of 249) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest_2 (197 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.17 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.18 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.22 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.20 sec) epc_2.inp -5.77017237051011 OK ( 0.18 sec) epc_3.inp -5.77019903377017 OK ( 0.21 sec) epc_4.inp -5.77021119370205 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.14 sec) fdeb_2.inp - OK ( 1.06 sec) fdeb_3.inp - OK ( 0.95 sec) fdeb_4.inp - OK ( 1.28 sec) fdeb_5.inp - OK ( 1.02 sec) fdeb_6.inp - OK ( 1.27 sec) fdeb_7.inp - OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/xTB/regtest (186 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-1 (198 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260906 OK ( 3.27 sec) 2gly_IT-NEB-CV.inp -1.78745287517382 OK ( 5.08 sec) 2gly_IT-NEB-CV-res.inp -1.79824935461532 OK ( 2.03 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295055396 OK ( 8.98 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84535797586744 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-4 (179 of 249) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-2 (199 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482603 OK ( 13.11 sec) H2O-02.inp -17.157097357547659 OK ( 11.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-2 (181 of 249) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-2-erf (200 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.27 sec) crys_per_qmmm_anal.inp -0.03306937253922 OK ( 2.42 sec) crys_per_qmmm_spln.inp -0.03306936689209 OK ( 2.53 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.38 sec) acn-qmmm-re.inp -14.78512402428037 OK ( 0.68 sec) acn-conn-1.inp -291.98859133994006 OK ( 2.50 sec) wat_nacl.inp -16.691503876247005 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-4 (190 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-md-lgvregion (201 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111598 OK ( 3.14 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.25 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.85 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.42 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.13 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.30 sec) dftd3src1.inp -0.02610167828267 OK ( 6.01 sec) dftd3src2.inp -0.01190472610032 OK ( 10.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dft-vdw-corr-1 (184 of 249) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-2-swave (202 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.79 sec) HeH-cdft-secant.inp -2.43380161366971 OK ( 2.57 sec) HeH-cdft-broyden-bt1.inp -2.43247404298108 OK ( 4.43 sec) HeH-cdft-broyden-bt2.inp -2.43226496743095 OK ( 4.43 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891106 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-4-1 (189 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-8 (203 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.23 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.08 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.13 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.05 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.06 sec) argon.inp -0.211229963864E+00 OK ( 0.84 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.74 sec) water_1.inp 0.374760458659E-02 OK ( 1.11 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.11 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.14 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.86 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-1-1 (191 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-2 (204 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728127 OK ( 2.14 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.32 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 7.25 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-gapw (188 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-eda (205 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.84 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.10 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.87 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.91 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.98 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.75 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 ( 0.01 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.02 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 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 ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-14 (193 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-gauss (206 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.16 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.26 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.12 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.54 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.56 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.61 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.03 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.50 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.58 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.23 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.80 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.75 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-10 (194 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-3 (207 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.87 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 0.80 sec) h2o_ot_refine_diis_1.inp -17.16034285286431 OK ( 0.91 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.95 sec) o2_ot_refine_1.inp -31.50322326962600 OK ( 1.32 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 1.48 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.68 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 1.57 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.30 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine (195 of 249) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-epr-2 (208 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.74 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.81 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.62 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.71 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.48 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.74 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.57 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.65 sec) Si_tersoff_qmmm.inp -3418.06809308957509 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/SE/regtest_2 (197 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-1-vib (209 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 2.07 sec) water-cdft-1.inp 7.980507208154 OK ( 0.41 sec) water-cdft-2.inp 7.980507208154 OK ( 0.36 sec) water-cdft-3.inp 7.980507208154 OK ( 0.44 sec) water-cdft-4.inp 7.980507208154 OK ( 0.43 sec) water-cdft-5.inp 7.980507208154 OK ( 0.42 sec) water-cdft-6.inp 7.980507208154 OK ( 0.35 sec) water-cdft-9.inp 9.993315307080 OK ( 5.11 sec) water-cdft-7.inp 7.895327942825 OK ( 0.40 sec) water-cdft-8.inp 7.980463707323 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-1 (196 of 249) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.57 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.71 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.76 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-chi-1 (192 of 249) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-all-electron (210 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-1 (211 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.32 sec) NO2-ROKS.inp -203.77833570926893 OK ( 2.80 sec) C-levelshift.inp -37.44694658478213 OK ( 1.59 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.26 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gapw-2 (199 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FARMING/regtest-1 (212 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012353 OK ( 6.89 sec) Li.inp -7.442887463667674 OK ( 8.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mp2-1 (198 of 249) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-1 (213 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029997 OK ( 1.31 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.37 sec) langevin_regions-3.inp -34.28350497029996 OK ( 1.34 sec) langevin_regions-4.inp -34.28727330165907 OK ( 1.45 sec) langevin_regions-5.inp -34.36743843099329 OK ( 1.91 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.84 sec) langevin_regions-7.inp -34.37404120268135 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-md-lgvregion (201 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-9 (214 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073055426 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-eda (205 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine-3 (215 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/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-2020-06-03_19-58-35/tests/Fist/regtest-gauss (206 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-11 (216 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.75 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.40 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.44 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.31 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.49 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.32 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.40 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.60 sec) HeH-cdft-5.inp 0.1451730892932 OK ( 0.92 sec) HeH-cdft-6.inp 0.1451730892932 OK ( 0.92 sec) HeH-cdft-7.inp 0.1451730892932 OK ( 0.85 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-2 (204 of 249) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566757 OK ( 19.83 sec) C2H4_GRRM.inp -13.92453880694772 OK ( 0.38 sec) h2o_GRRM.inp 1465.675518 OK ( 3.20 sec) C2H4_frozen_GRRM.inp -13.92453880694773 OK ( 0.26 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.28 sec) C2H4_SCINE.inp -13.13721155240745 OK ( 0.51 sec) h2o_SCINE.inp 1465.675518 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-gpw-9 (187 of 249) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-as (217 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-1 (218 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 1.90 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 2.03 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-2-erf (200 of 249) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-13 (219 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.81 sec) G87_2.inp -0.145433971013E+01 OK ( 2.91 sec) G96.inp -0.136974966200E+01 OK ( 2.85 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.90 sec) water.inp -0.217671791223E-04 OK ( 0.85 sec) water_vel.inp 0.326955141887E-03 OK ( 0.93 sec) water_2.inp 0.210987116850E-02 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-8 (203 of 249) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-3 (220 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743674 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974589 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.84 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799580 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-2-swave (202 of 249) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.59 sec) farming-2.inp - OK ( 0.65 sec) farming-3.inp - OK ( 0.60 sec) farming-4.inp - OK ( 0.63 sec) farming-5.inp - OK ( 0.79 sec) farming-6.inp - OK ( 0.52 sec) farming-7.inp - OK ( 0.60 sec) farming-8.inp - OK ( 0.61 sec) farming-9.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FARMING/regtest-1 (212 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-2 (221 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-3-1 (222 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.20 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.32 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-epr-2 (208 of 249) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mom-1 (223 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880702 OK ( 1.97 sec) wfn_ex2.inp -636.12635360968068 OK ( 1.64 sec) wfn_ex3.inp -636.12635356503404 OK ( 1.95 sec) wfn_ex4.inp -636.12635359101057 OK ( 1.88 sec) H2O-4.inp -636.04298707553392 OK ( 3.23 sec) LiH.inp 1.045281E+01 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-3 (207 of 249) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-1 (224 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.74 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.67 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-all-electron (210 of 249) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-3 (225 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088568 OK ( 3.09 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104149 OK ( 2.86 sec) H2O-hybrid-pbe0.inp -76.31995335312662 OK ( 2.67 sec) H2O-hybrid-b3lyp.inp -76.37338940401848 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hybrid-1 (211 of 249) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.29 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 ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-11 (216 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/optimize_input/regtest-1 (226 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-spin-spin-1 (227 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683764 OK ( 0.36 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.41 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232864 OK ( 0.71 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232861 OK ( 0.70 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.26 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.27 sec) o2_ot_refine_3.inp -31.60858514413309 OK ( 0.49 sec) o2_ot_refine_4.inp -31.58768162895742 OK ( 0.39 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.15 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.13 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-refine-3 (215 of 249) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-properties/resp (228 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-9 (214 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-2 (229 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.57 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.82 sec) H2-rtp.inp -0.90223968349591 OK ( 0.99 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.11 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.86 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rtp-1 (218 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-1 (230 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.39 sec) driver-restart.inp 0.1076965059321601E+03 OK ( 0.67 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/optimize_input/regtest-1 (226 of 249) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-field (231 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.89 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.51 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.48 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.61 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-pao-3 (225 of 249) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-3 (232 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-as h2o.inp -17.12434837130648 OK ( 1.81 sec) be.inp -14.49107600944466 OK ( 8.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-as (217 of 249) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-optbas (233 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-field efield.inp - OK ( 0.16 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-field (231 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-linearscaling (234 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.87 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 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 ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/Fist/regtest-13 (219 of 249) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.41 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SE/regtest-3-1 (230 of 249) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775260 OK ( 1.20 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.15 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.18 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-1 (224 of 249) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SWARM/regtest-glbopt-1 (235 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.71 sec) HeH-cdft-state-1.inp 0.048406444577 OK ( 2.20 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.47 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573493 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-cdft-3-1 (222 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/TAMC/regtest (236 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.38 sec) 2gly_DIIS-NEB.inp -2.62726002522030 OK ( 1.15 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.87 sec) 2gly_DIIS-SD-2.inp -1.06490775790869 OK ( 1.22 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.20 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-2 (221 of 249) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS (237 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.50 sec) CH3OH_periodic.inp 2.456029 OK ( 0.49 sec) graphite.inp -1.073313 OK ( 1.25 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.41 sec) graphite_REPEAT.inp 0.006058 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-properties/resp (228 of 249) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-3 (238 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lsroks (239 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-lrigpw (240 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.77 sec) ch4-gapw-issc-2.inp 0.1124123675279339E+01 OK ( 0.97 sec) no-gapw-issc-1.inp 0.2411285287958305E+03 OK ( 0.97 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.40 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.86 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-spin-spin-1 (227 of 249) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-2 (241 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.34 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.40 sec) vib-mixed.inp 2160.693948 OK ( 2.86 sec) dip-mixed.inp -17.248506334913046 OK ( 0.74 sec) vib-int-mixed.inp 2284.489403 OK ( 11.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ot-1-vib (209 of 249) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-fftw (242 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.93 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.65 sec) no-gapw-nics.inp 0.165145E+05 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-3 (220 of 249) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.73 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.94 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 0.85 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.84 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 0.89 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.75 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-mom-1 (223 of 249) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-libxc (243 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sto (244 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.63 sec) w3-filter.inp -51.14051793253248 OK ( 0.83 sec) w3-filter-2.inp -78.30555080313512 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-linearscaling (234 of 249) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/ATOM/regtest-libxc (243 of 249) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-laplace-mp2-cubic (245 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-4 (246 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097798 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QMMM/QS/regtest-lrigpw (240 of 249) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.05 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.36 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-1 (213 of 249) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.81 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/NEB/regtest-3 (238 of 249) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-trustr (247 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nlmo (248 of 249) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-ri (249 of 249) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985866 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-fftw (242 of 249) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lsroks O2.inp -31.43642997434276 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-lsroks (239 of 249) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.78 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nmr-2 (229 of 249) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845336 OK ( 1.00 sec) opt-1.inp -.46916008E+03 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-optbas (233 of 249) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/TAMC/regtest dimer.inp -31.336010766456504 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/TAMC/regtest (236 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-2 (241 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.30 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28422275E-01 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/SWARM/regtest-glbopt-1 (235 of 249) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sto H2O_t1.inp -75.65968909943247 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-sto (244 of 249) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.28 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/FE/regtest-3 (232 of 249) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS C.inp -5.33863059845551 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS (237 of 249) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 0.82 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 0.84 sec) H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 0.72 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.63 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.54 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162680 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912363 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156239 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-dm-ls-scf-4 (246 of 249) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.77 sec) Si-nlmos.inp 118.5296581662 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-nlmo (248 of 249) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578879 OK ( 5.49 sec) FHchain-dogleg.inp -99.282920720495866 OK ( 9.35 sec) water-ionic-md-cauchy.inp -33.942336573062676 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-almo-trustr (247 of 249) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720217 OK ( 7.90 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944670 OK ( 7.65 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944667 OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-ri-laplace-mp2-cubic (245 of 249) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594784 OK ( 5.64 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846887712 OK ( 5.60 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957459405 OK ( 3.76 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935899630 OK ( 3.64 sec) Cubic_RPA_CH3.inp -7.414901056476046 OK ( 7.19 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950523 OK ( 5.22 sec) RPA_kpoints_H2O.inp -17.384612021187518 OK ( 24.80 sec) RPA_kpoints_H2O_batched.inp -17.384612021187511 OK ( 73.85 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520525 OK ( 7.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-rpa-cubic-scaling (161 of 249) done in 141.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359203 OK ( 2.00 sec) H2O-hfx-identity.inp -75.70775582876463 OK ( 2.59 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449062 OK ( 9.63 sec) H2O-hybrid-b3lyp.inp -76.15358900494070 OK ( 0.85 sec) CH-hfx-ri-mo.inp -37.91967383839842 OK ( 0.63 sec) CH-hfx-ri-rho.inp -38.26006228355372 OK ( 4.55 sec) CH3-ADMM.inp -7.36918928538395 OK ( 4.06 sec) CH3-hfx-converged.inp -7.21317273072350 OK ( 11.31 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949177750 OK ( 19.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/tests/QS/regtest-hfx-ri (249 of 249) done in 58.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/QS/regtest-gpw-6-4/c8_broy_gapw.inp.out : Total energy: : ref = -41.31719460954863 new = -41.31719460954691 relative error : 4.16173808e-14 > numerical tolerance = 4e-14 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-06-03_19-58-35 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=92.79, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=33.64150000000007, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=23.086599999999976, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.27, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.337000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.934000000000001, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3293 Total number of tests 3294 GREPME 0 1 3293 0 3294 X Summary: correct: 3293 / 3294; wrong: 1; 14min Status: FAILED -------------------------------------------------------------------------- Regtest took 828.00 seconds. -------------------------------------------------------------------------- Wed Jun 3 20:12:22 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-06-03 20:12:23+00:00