StartDate: 2021-01-24 19:28:16+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: 8a5b25a29b073c2e9c89190871898c2374d47822 CommitTime: 2021-01-24 17:44:53 +0100 CommitAuthor: Ole Schütt CommitSubject: Toolchain: Split into stages to simplify Dockerfile Trying to pull image cp2k-toolchain-gcc8... success :-) Trying to pull image cp2k-gcc8... success :-) #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== CommitSHA: 8a5b25a29b073c2e9c89190871898c2374d47822 CommitTime: 2021-01-24 17:44:53 +0100 CommitAuthor: Ole Schütt CommitSubject: Toolchain: Split into stages to simplify Dockerfile ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sun Jan 24 19:38:17 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17 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: 8a5b25a29b073c2e9c89190871898c2374d47822 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-01-24 17:44:53 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Toolchain: Split into stages to simplify Dockerfile --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB -D__LIBVORI # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I/opt/cp2k-toolchain/install/spglib-1.16.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 8.4.0-3ubuntu2) 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 8.4.0-3ubuntu2) 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) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/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 (0x00007ffc27b7c000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007fd8ddc03000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fd8ddbf8000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fd8ddbd5000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fd8dd9cf000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fd8dd9c6000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fd8db837000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fd8db656000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007fd8db38e000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fd8db23f000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fd8db1fd000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fd8db1e2000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fd8dafee000) /lib64/ld-linux-x86-64.so.2 (0x00007fd8e1c1d000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fd8dafa4000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib libvori libbqb Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/test/UNIT/parallel_rng_types_unittest (1 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/UNIT/parallel_rng_types_unittest (1 of 259) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/test/UNIT/memory_utilities_unittest (2 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/UNIT/memory_utilities_unittest (2 of 259) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/test/UNIT/libcp2k_unittest (3 of 259) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/test/UNIT/grid_unittest (4 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-corr_dipm (5 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/UNIT/libcp2k_unittest (3 of 259) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-gapw (6 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rs-dhft (7 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/UNIT/grid_unittest (4 of 259) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sos-mp2-lr (8 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rpa-lr (9 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-lr (10 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-xastdp (11 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw2x (12 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-negf (13 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-negf-fft (14 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa-axk (15 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa-rse (16 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-hirshfeld (17 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-embed (18 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pod (19 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-1 (20 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.48 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.48 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.36 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.33 sec) HeH-cdft-3.inp 1.197176182566 OK ( 0.36 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-hirshfeld (17 of 259) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-2 (21 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144023 OK ( 6.14 sec) H2O-srLDAlrMP2.inp -14.953293495369531 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rs-dhft (7 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-3 (22 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753307 OK ( 10.97 sec) Cubic_RPA_RSE_H2.inp -1.174785704100758 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa-rse (16 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-diag (23 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.01 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 16.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-corr_dipm (5 of 259) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-1 (24 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661854 OK ( 10.41 sec) H2O-sos-mp2-lr.inp -16.861066997407885 OK ( 10.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sos-mp2-lr (8 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-2 (25 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260443 OK ( 6.12 sec) H2O-mp2-gpw-lr.inp -16.964068900720935 OK ( 4.48 sec) H2O-ri-mp2-lr.inp -16.861821881789215 OK ( 6.73 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036553 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-lr (10 of 259) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-3 (26 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556718 OK ( 7.49 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022159 OK ( 4.69 sec) H2O-rpa-axk-lr.inp -16.840956522840834 OK ( 15.42 sec) H2O-rpa-cubic-lr.inp -16.867724875646580 OK ( 8.75 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756828 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rpa-lr (9 of 259) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-4 (27 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-negf li_chain.inp - OK ( 46.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-negf (13 of 259) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-5 (28 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 53.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-negf-fft (14 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-debug (29 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405790583 OK ( 28.23 sec) RPA_AXK_H2O_svd.inp -17.230359322892177 OK ( 30.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa-axk (15 of 259) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-strong (30 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.74 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.41 sec) H2O-32-xtb-ls-3.inp -92.315985244652197 OK ( 0.57 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.74 sec) H2O-32-xtb-ls-5.inp -92.315984900840064 OK ( 0.85 sec) H2O-32-xtb-ls-6.inp -92.315984055047494 OK ( 0.85 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.77 sec) H2O-32-xtb-ls-8.inp -92.315984903564356 OK ( 0.77 sec) H2O-xtb-tc2-1.inp -92.315984177511055 OK ( 1.02 sec) H2O-xtb-tc2-2.inp -92.315984177511268 OK ( 0.73 sec) H2O-32-xtb-trs4.inp -46.150675498649122 OK ( 0.45 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.38 sec) h2o_vib.inp 1465.675518 OK ( 3.68 sec) tmol.inp -41.908538858132424 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-4 (27 of 259) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-5 (31 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.91 sec) H2O-field-gopt-lsd.inp -5.76960970095176 OK ( 2.70 sec) H2O-field.inp - OK ( 6.89 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.81 sec) HF-field.inp -5.62817044142137 OK ( 1.75 sec) HF-field-gopt.inp -5.66007154714130 OK ( 0.92 sec) HF-field-debug.inp - OK ( 9.45 sec) HF-dfilter-debug.inp - OK ( 5.76 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.24 sec) HF-dfield.inp -5.66099020966660 OK ( 0.94 sec) HF-dfield-debug.inp - OK ( 5.77 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248337611 OK ( 1.28 sec) HF-loc-field-debug.inp - OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-2 (25 of 259) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Pimd/regtest-1 (32 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.22 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.47 sec) h2o_emd.inp -5.76683221354592 OK ( 2.88 sec) si8_wan.inp -14.36403406802527 OK ( 2.03 sec) si_kp.inp -14.75266668155264 OK ( 4.20 sec) tmol.inp -41.90853885813244 OK ( 0.84 sec) ch2o.inp -7.84456570305608 OK ( 0.25 sec) ch2o_print.inp -7.84456570305608 OK ( 0.35 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.34 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.83 sec) ch2o_loc.inp -13.55045387785724 OK ( 1.36 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.12 sec) si_print.inp -14.75266668154365 OK ( 3.58 sec) si_band.inp -14.75266668154365 OK ( 2.92 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.24 sec) graphite-stm.inp -7.91352193418836 OK ( 5.97 sec) si_dos.inp -14.75266668154365 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-3 (26 of 259) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Pimd/regtest-2 (33 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102558 OK ( 1.20 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 1.68 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 3.19 sec) He2H-cdft-state-2a.inp 1.994632273664 OK ( 3.51 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 1.51 sec) He2H-mixed-cdft-1.inp -6.84813719542192 OK ( 1.39 sec) He2H-mixed-cdft-2.inp -7.90368523706628 OK ( 1.34 sec) He2H-mixed-cdft-3.inp -5.78009324692178 OK ( 0.99 sec) He2H-mixed-cdft-4.inp -6.73674733653775 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-5 (31 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-grad (34 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 35.56 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 36.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-3 (22 of 259) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-2 (35 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 7.85 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 9.13 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 7.31 sec) O2-HF-uks.inp 524.866496 OK ( 3.18 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 28.89 sec) Ne-pbc-shortrange.inp 905.355502 OK ( 4.12 sec) Ne-pbc-truncated.inp 919.922795 OK ( 4.20 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 10.83 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 12.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw2x (12 of 259) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-2 (36 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.49 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.24 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 5.55 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.48 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.19 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.08 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.22 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 29.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-debug (29 of 259) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-2 (37 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 9.19 sec) h2o_polar.inp 0.164538039002E+02 OK ( 12.44 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 7.12 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 9.63 sec) h2o_gga.inp 0.163373158129E+02 OK ( 28.32 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 31.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-1 (20 of 259) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-3 (38 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.04 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.32 sec) ch2o_lsd.inp -7.19650182424156 OK ( 1.94 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.56 sec) tmol.inp -41.90853885813244 OK ( 0.71 sec) h2.inp -1.03458111733093 OK ( 0.35 sec) h2_kab.inp -0.99816595710836 OK ( 0.34 sec) h2o-md.inp -185.14802701162751 OK ( 12.29 sec) h2o_str.inp -5.76547341028039 OK ( 4.36 sec) h2o-atprop.inp -185.16704903779583 OK ( 13.45 sec) h2o-atprop0.inp -187.45499307089042 OK ( 2.23 sec) si_geo.inp -14.55678348978411 OK ( 3.04 sec) si_kp.inp -14.75431646565681 OK ( 33.56 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-1 (24 of 259) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-p-efield (39 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 1.99 sec) He2-cdft-diag-1.inp -4.526329437291666 OK ( 2.08 sec) He2-cdft-diag-2.inp -4.526329530761021 OK ( 1.99 sec) He2-mixed-cdft-diag-1.inp 444.493157682012 OK ( 1.65 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.58 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 1.54 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 1.44 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 1.45 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.56 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112544647 OK ( 2.17 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417694711 OK ( 2.21 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790108660 OK ( 1.58 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521212 OK ( 13.95 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492831 OK ( 12.31 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075430551 OK ( 15.28 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177812 OK ( 14.28 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401310 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-diag (23 of 259) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-stress (40 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715929 OK ( 12.02 sec) bn.inp -50.599959228811905 OK ( 19.93 sec) BNH2-sheet.inp -13.641848377424097 OK ( 11.40 sec) FH-chain.strong.inp -98.638850796748457 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-strong (30 of 259) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa (41 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 11.51 sec) hellium-pbe-4A.inp -4.96152027219931 OK ( 26.20 sec) hellium-pbe-5A.inp -4.96149931111105 OK ( 18.76 sec) ethylene-pbe-4A.inp -26.56120428945647 OK ( 15.01 sec) furane-pbe-4A.inp -80.83277823390669 OK ( 40.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pod (19 of 259) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kg (42 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918428 OK ( 6.60 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918431 OK ( 7.70 sec) CH3-BP-CAUCHY.inp -7.34857884918433 OK ( 7.97 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959322 OK ( 5.27 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 11.70 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 3.26 sec) O2-triplet-ADMMS.inp -31.32005439302867 OK ( 24.45 sec) MD-1.inp -8.05212222523924 OK ( 20.69 sec) H2-geo-ALL.inp -1.15560300364687 OK ( 13.52 sec) MD-2-ALL.inp -8.05318571796036 OK ( 15.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-gapw (6 of 259) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ec (43 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.10 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.15 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.18 sec) H2O-B3LYP-full-restart.inp - OK ( 1.17 sec) CO-PBE0.inp 519.471902 OK ( 6.30 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 14.97 sec) H2O-32-ot_solver.inp 500.422869 OK ( 21.15 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.05 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.53 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.27 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 4.61 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.99 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 21.11 sec) CH3-PBE-uks.inp 265.243341 OK ( 20.10 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.78 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-xastdp (11 of 259) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-4 (44 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331212952E+02 OK ( 32.78 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 34.67 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 15.13 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 45.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-debug-2 (21 of 259) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-8 (45 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 33.84 sec) ice.inp -46.31849039724642 OK ( 11.26 sec) ice2.inp -46.30633640910418 OK ( 30.95 sec) Ru_geo.inp -7.01246011344095 OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/xTB/regtest-5 (28 of 259) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-3 (46 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 11.76 sec) ch2o_t2.inp 0.241502E+00 OK ( 16.12 sec) ch2o_t3.inp 0.182932E+00 OK ( 8.69 sec) ch2o_t4.inp 0.241502E+00 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-3 (38 of 259) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-3 (47 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545767059E-01 OK ( 5.81 sec) H2O_stress_numdiag_mme.inp 7.69448736324E-02 OK ( 10.02 sec) H2_stress_num.inp -3.92969741330E+00 OK ( 16.56 sec) H2_stress_num_mme.inp -1.10026731245E+00 OK ( 10.27 sec) CH3_stress_an.inp 1.66382999833E+01 OK ( 13.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-stress (40 of 259) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-5 (48 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 11.55 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110508 OK ( 13.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-3 (47 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx (49 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 2.01 sec) H2_H2O_ec.inp -18.464108628179218 OK ( 3.04 sec) H2_H2O_ecprim.inp -18.407102543305896 OK ( 2.41 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 9.44 sec) 2H2O_ecmao2.inp -34.502439004023735 OK ( 32.02 sec) H2O_ec.inp -17.262953794247288 OK ( 1.84 sec) HF_ec_dipole.inp -24.891706036834908 OK ( 4.76 sec) HF_ec_field.inp -24.890870603139039 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ec (43 of 259) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-2 (50 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159453208 OK ( 13.93 sec) H2O_grad_gpw.inp -16.990049963401180 OK ( 14.53 sec) H2_H2_no_freeHFX.inp -2.307711033963901 OK ( 7.71 sec) O2_dyn.inp -31.519148246527724 OK ( 9.04 sec) O2_dyn_mme.inp 0.50585576 OK ( 12.92 sec) CH_dyn_screen.inp -5.700371246946240 OK ( 10.88 sec) MOM_MP2_geoopt.inp -13.969021585918368 OK ( 11.24 sec) H2O_MD_mme.inp -17.056807611801176 OK ( 17.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-grad (34 of 259) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-7-1 (51 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.18 sec) H2O-sl.inp -16.68704759379969 OK ( 1.53 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.31 sec) H2O-lsd-sl.inp -16.68704759379969 OK ( 1.67 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.30 sec) H2O-lsd-sl_ic.inp -16.68704759379969 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-2 (50 of 259) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mom-2 (52 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375817 OK ( 9.39 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243646 OK ( 7.85 sec) RI_RPA_CH3.inp -7.415612316029155 OK ( 11.03 sec) RI_RPA_H2O_SYRK.inp -17.145691221375817 OK ( 8.13 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 2.99 sec) RI_RPA_H2O_minimax.inp -17.145691263471022 OK ( 8.21 sec) RI_RPA_H2O_PBE0.inp -17.122863632433326 OK ( 9.51 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055326 OK ( 11.21 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747192 OK ( 3.61 sec) RI_RPA_H2O_svd.inp -17.145632690184620 OK ( 7.90 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844726 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-rpa (41 of 259) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw (53 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385550228 OK ( 14.63 sec) H2O_H2_pbe_mp2.inp -18.317851247004157 OK ( 20.36 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814835 OK ( 7.64 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932559 OK ( 54.42 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711905 OK ( 7.00 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558171 OK ( 7.06 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244855 OK ( 12.05 sec) H2O_H2_pbe_grid.inp -18.324624975505099 OK ( 15.24 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387278 OK ( 6.20 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378197 OK ( 5.40 sec) H_H_given_embed.inp -0.490806789474796 OK ( 2.20 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765302 OK ( 23.55 sec) H2O_H2_pbe_FAB.inp -18.382658543409590 OK ( 18.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-embed (18 of 259) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rel (54 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kg H2_MD.inp -3.154884993179082 OK ( 10.97 sec) H2_MD-2.inp -3.154887621514403 OK ( 8.79 sec) H2_MD-3.inp -2.128219670618704 OK ( 5.91 sec) H2-libxc.inp -3.045353063882914 OK ( 0.53 sec) H2-libxc-ot.inp -3.045353063674078 OK ( 1.96 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.10 sec) geo-phase-1.inp -2.229629395278073 OK ( 12.95 sec) geo-phase-2.inp - OK ( 0.17 sec) H2_KG-1.inp -3.085715087444312 OK ( 0.68 sec) H2_KG-2.inp -3.226998206258096 OK ( 2.85 sec) H2_H2O-xcLC.inp -18.143825548681086 OK ( 1.58 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 1.39 sec) H2_H2O-xcPW86.inp -18.143043341041928 OK ( 1.59 sec) H2_H2O-xcPW91.inp -18.142668217740304 OK ( 1.41 sec) H2_H2O-xcT92.inp -18.143724635395202 OK ( 1.34 sec) H2_H2O_ks.inp -18.130229623675490 OK ( 5.06 sec) H2_H2O_lsks.inp -18.130225855669277 OK ( 4.08 sec) H2-none.inp -3.359679856581011 OK ( 1.49 sec) H2_H2O-vdW.inp -18.149003391709467 OK ( 1.53 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.41 sec) H2_H2O-kglri.inp -18.315743016619820 OK ( 6.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kg (42 of 259) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-qps (55 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328594 OK ( 1.51 sec) H2O_pao_exp.inp -17.202700832967718 OK ( 7.91 sec) H2O_pao_fock.inp -17.202700809208093 OK ( 17.52 sec) H2O_pao_rotinv.inp -17.202692126981752 OK ( 36.58 sec) H2O_pao_eq_prim.inp -17.202700829854223 OK ( 0.60 sec) H2O_pao_gth.inp -17.202684748187199 OK ( 16.14 sec) H2O_pao_exp_cluster.inp -17.202700830166599 OK ( 0.78 sec) H2O_pao_exp_cluster_sp.inp -17.202702123137801 OK ( 0.67 sec) H2O_pao_exp_sp.inp -17.202700462507984 OK ( 0.70 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 15.43 sec) H2O_pao_exp_hybrid.inp -17.202700830086556 OK ( 3.33 sec) H2O_pao_fock_hybrid.inp -17.202700806801008 OK ( 5.38 sec) H2O_pao_rotinv_hybrid.inp -17.202694081264745 OK ( 14.40 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 2.00 sec) H2O_ref2.inp -17.202822380855970 OK ( 1.36 sec) H2O_pao_rotinv_restart.inp -17.202811347261672 OK ( 1.35 sec) H2O_pao_check_grad.inp - OK ( 8.60 sec) H2O_pao_mixing.inp -17.204697953018233 OK ( 11.08 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-2 (36 of 259) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-1 (56 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861198 OK ( 2.12 sec) H2O-field-gopt-lsd.inp -16.84348812829888 OK ( 4.10 sec) H2O-field.inp -15.90320150373300 OK ( 0.63 sec) H2O-field-lsd.inp -15.92914916395200 OK ( 1.36 sec) HF-field.inp -24.70767796237132 OK ( 5.75 sec) HF-field-gopt.inp -24.70292863028909 OK ( 15.37 sec) HF-field-debug.inp - OK ( 27.09 sec) HF-dfilter-debug.inp - OK ( 12.92 sec) HF-dfield-gopt.inp -24.70417205608719 OK ( 10.65 sec) HF-dfield.inp -24.70404339826457 OK ( 5.42 sec) HF-dfield-debug.inp - OK ( 19.97 sec) HF-loc-field.inp -24.70412191165765 OK ( 5.44 sec) HF-loc-field-gopt.inp -24.72100063320930 OK ( 16.23 sec) HF-loc-field-debug.inp - OK ( 12.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-p-efield (39 of 259) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-1 (57 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 22.37 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 19.19 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 29.66 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 21.13 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 23.21 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 18.58 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 13.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-2 (37 of 259) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-3 (58 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564026 OK ( 4.31 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855258 OK ( 4.79 sec) evGW_H2O_PBE.inp -17.052437673832245 OK ( 4.84 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859596990 OK ( 6.82 sec) evGW_OH_PBE.inp -16.414920515699805 OK ( 8.38 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185082613 OK ( 4.38 sec) G0W0_H2O_PBE_periodic.inp -17.144843116445397 OK ( 9.12 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.18 sec) evGW_OH_PBE_svd.inp -16.452864482292938 OK ( 8.03 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671457434 OK ( 3.89 sec) scGW0_H2O_PBE.inp -17.118441200805258 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw (53 of 259) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-slab (59 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.80 sec) hcn_ts_r.inp 0.0841824075 OK ( 3.93 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.37 sec) hcn_ts_fix_e.inp -0.0641024113 OK ( 7.44 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.14 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.42 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.42 sec) hcn_md.inp -16.50121471895438 OK ( 4.74 sec) hcn_meta_coord.inp -16.65113632013795 OK ( 5.47 sec) hcn_meta_chaincoord.inp -16.64019903493713 OK ( 5.69 sec) hcn_meta_chaincoord_kind.inp -16.64019903493719 OK ( 5.41 sec) H2O_meta_pop.inp -17.15519745611994 OK ( 5.72 sec) H2O_meta_langevin.inp -17.16840577238442 OK ( 7.39 sec) Au13ico_mtd.inp -433.32355790139343 OK ( 16.89 sec) Au12_rmsd_AB_mtd.inp -397.79481882172684 OK ( 11.51 sec) Au12_rmsd_A_mtd.inp -397.77606915973382 OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-3 (46 of 259) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-pseudo (60 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408371 OK ( 11.35 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606791 OK ( 12.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-1 (56 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-scc (61 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rel h2o-1.inp -75.93975427735224 OK ( 4.61 sec) h2o-2.inp -75.93978939363411 OK ( 5.18 sec) h2o-3.inp -75.94409355428505 OK ( 15.23 sec) h2o-4.inp -75.95928403922332 OK ( 16.77 sec) h2o-5.inp -75.51398967200285 OK ( 15.33 sec) Hg_rel.inp -19596.66535620865761 OK ( 21.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rel (54 of 259) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-scc-2 (62 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.01 sec) H2O-6.inp -17.14603641519600 OK ( 0.50 sec) H2-geo-1.inp -0.58531808518507 OK ( 0.83 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.59 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.16 sec) H2-geo-4.inp -1.09108573600832 OK ( 5.64 sec) H2-geo-5.inp -1.15154865140325 OK ( 11.28 sec) Cu.inp -64.51883502594868 OK ( 1.41 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.73 sec) H2O-debug-2.inp -16.00183627257294 OK ( 1.40 sec) H2O-debug-3.inp -15.74262975093199 OK ( 0.78 sec) H2O-debug-4.inp -15.74262975093200 OK ( 0.94 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 4.88 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 10.02 sec) H2O-debug-7.inp -34.01122049555192 OK ( 8.69 sec) C2H4-meta.inp -14.34735860769567 OK ( 0.97 sec) test-pdb.inp -115.77996962551710 OK ( 2.58 sec) H2O+SC.inp - OK ( 1.74 sec) spin_restraint.inp -4.63868802468084 OK ( 2.22 sec) H2O-meta_g.inp -17.16168353866052 OK ( 4.39 sec) H2O-meta_hydro.inp -77.65379785769227 OK ( 4.45 sec) H2O-7.inp -17.14737299451026 OK ( 1.61 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 1.10 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 1.21 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 0.97 sec) NO2-EFG-1.inp 0.2895206349758705E+00 OK ( 0.88 sec) H2O-8.inp -16.99998002341155 OK ( 1.05 sec) H2O-9.inp -17.16151288984373 OK ( 4.83 sec) H.inp -0.40345508311902 OK ( 0.76 sec) basis_none_1.inp -17.10569678759871 OK ( 11.09 sec) basis_none_2.inp -17.11076726695877 OK ( 9.26 sec) cell-1.inp -21.0495583581 OK ( 0.76 sec) cell-2.inp -21.0496558677 OK ( 0.69 sec) He3_multi_ddapc.inp -7.33496693768115 OK ( 1.24 sec) N.inp -9.66927782045864 OK ( 0.70 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.63 sec) h2o-otdiag.inp -17.09951347030200 OK ( 2.12 sec) h2o-diag.inp -16.10105776251674 OK ( 0.40 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.86 sec) h2o-otdiag-lsd.inp -12.43939517338332 OK ( 2.09 sec) H2O-extpot.inp -17.140002715568105 OK ( 5.31 sec) H-extpot.inp 0.367583149161672 OK ( 2.33 sec) H2O-analytic_vee.inp -17.165089831920245 OK ( 7.48 sec) H2O-read_cube.inp -17.165069594404400 OK ( 2.46 sec) 2H2O_meta_welltemp.inp -34.16302155139723 OK ( 2.50 sec) ND3_meta_welltemp.inp -11.80921591725159 OK ( 1.22 sec) H2O-gapw.inp -17.13880431623729 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-4 (44 of 259) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-debug (63 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.23 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.25 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.39 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-debug (63 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-3 (64 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-3 cc1.inp -45.38964266770490 OK ( 40.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-3 (58 of 259) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot (65 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 15.62 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 14.77 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 18.63 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 25.28 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153640 OK ( 20.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mom-2 (52 of 259) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-1 (66 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.59 sec) si8_broy_stm.inp -30.92831595126390 OK ( 4.87 sec) si8_broy_wc.inp 1902.3472625425 OK ( 3.47 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 4.09 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.96 sec) si8_broy_dav_t300.inp -30.97124289409852 OK ( 5.69 sec) si8_broy_dav_t300_r.inp -31.06536104796908 OK ( 8.78 sec) si8_broy_dav_t5000_r.inp -31.15851463972787 OK ( 5.61 sec) si8_broy_dav_t300_lsd.inp -30.97300207097182 OK ( 10.23 sec) si8_broy_std_md.inp -31.06548770703466 OK ( 13.71 sec) si8_broy_dav_md.inp -31.07283550686731 OK ( 14.04 sec) si8_broy_davsparse_md.inp -31.06607603274008 OK ( 13.05 sec) si8_broy_ch.inp -30.95911274385508 OK ( 11.19 sec) mao_1.inp -34.30168601758645 OK ( 8.83 sec) mao_2.inp -34.30168601758645 OK ( 9.45 sec) mao_3.inp -34.30168601758644 OK ( 9.56 sec) mao_4.inp -16.76483187199727 OK ( 9.78 sec) mao_5.inp -17.15424637321071 OK ( 2.92 sec) local_energy.inp -34.30165995965521 OK ( 3.49 sec) local_stress.inp -31.06560242697204 OK ( 16.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-8 (45 of 259) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-1 (67 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.86 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.81 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.85 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.82 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.72 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.25 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.15 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.15 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.33 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.49 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.77 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.11 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.77 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.78 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.74 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.95 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.90 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.19 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.08 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.12 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.09 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.81 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.94 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.89 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.69 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.98 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.72 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.95 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.18 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.25 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.31 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.25 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.16 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.05 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.23 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.07 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.77 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.79 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.54 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.12 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.21 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.08 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.14 sec) UO2-4x4x4-core-shell-debug.inp 0.000013817097 OK ( 1.95 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.10 sec) UO2-4x4x4-autofit.inp -948.240950200271072 OK ( 1.38 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.35 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-7-1 (51 of 259) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-3 (68 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089174 OK ( 1.64 sec) H2O-hfx-2.inp -75.88215405089177 OK ( 1.84 sec) H2O-hfx-3.inp -75.90339016479511 OK ( 1.73 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.84 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.22 sec) H2O_pw.inp -3.7204188635 OK ( 3.29 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.34 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.94 sec) 4H2O-disk.inp -301.75610704463759 OK ( 6.43 sec) 4H2O-mix-disk-ram.inp -301.75610704463725 OK ( 6.68 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463725 OK ( 15.60 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.57 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.13 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.08 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.03 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.28 sec) H2O-hfx-ls-rtp.inp -16.83980778496803 OK ( 5.06 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 4.88 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.91 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx (49 of 259) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-3 (69 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589272 OK ( 9.78 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083132232 OK ( 25.90 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.61 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 3.32 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 25.62 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257186 OK ( 32.18 sec) O2-triplett-ADMMS.inp -31.21968910710455 OK ( 5.81 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-qps (55 of 259) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-opt (70 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 5.58 sec) si8_kerker.inp -31.15224294859112 OK ( 5.52 sec) si8_pulay.inp -31.16058546019669 OK ( 5.48 sec) si8_broy.inp -31.14863007620930 OK ( 5.52 sec) si8_pulay_md.inp -31.16148751713606 OK ( 21.07 sec) si8_pulay_skip.inp -31.16145405092687 OK ( 10.58 sec) si8_pulay_reduce.inp -31.16058546019688 OK ( 5.47 sec) si8_pulay_restore.inp -31.16058546019669 OK ( 5.93 sec) si8_pulay_inverse.inp -31.16058546019648 OK ( 5.43 sec) si8_pulay_inv_dbcsr.inp -31.16058546019599 OK ( 5.70 sec) si8_pulay_off.inp -33.01431207828085 OK ( 5.31 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986714 OK ( 5.66 sec) si8_pulay_mocubes.inp -31.16058546019658 OK ( 5.28 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 5.53 sec) si7c_kerker_test4_nopmix.inp -32.96309487122822 OK ( 5.83 sec) si7c_pulay_gapw.inp -32.83710556026509 OK ( 8.29 sec) si7c_broy_gapw.inp -32.76991775845788 OK ( 9.06 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208415 OK ( 10.89 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 1.85 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873951 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-5 (48 of 259) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-block (71 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 47.66 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 46.36 sec) w512_pint_nose.inp 9.5780711530209448 OK ( 2.42 sec) w512_pint_gle.inp -3.5646497002022017 OK ( 3.48 sec) w512_pint_pile.inp 3.1079980573534791 OK ( 4.66 sec) w512_pint_piglet.inp 218.99114652708730 OK ( 33.23 sec) w512_pint_qtb_fp0.inp 3.1097152626532458 OK ( 5.60 sec) w512_pint_qtb_fp1.inp 3.1102704018031444 OK ( 5.70 sec) w512_pint_qtb_fp1-1.restart 3.1548759203857344 OK ( 6.70 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.47 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.32 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.34 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.98 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 28.59 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 29.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Pimd/regtest-2 (33 of 259) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ls-rtp (72 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 39.46 sec) Ar_2.inp -1055.79170847234286 OK ( 2.71 sec) Ar_3.inp -1055.30526447111311 OK ( 3.27 sec) Al_1_4.inp -8.27931596226241 OK ( 41.44 sec) H_sym.inp - OK ( 1.34 sec) cc1.inp -45.64761389790371 OK ( 35.74 sec) cc2.inp -46.03625569798423 OK ( 37.08 sec) C_bs.inp -11.26359819446581 OK ( 3.28 sec) C_band1.inp -45.08915810850814 OK ( 12.29 sec) C_band2.inp -45.08915810850814 OK ( 12.45 sec) C_band3.inp -45.08903830921169 OK ( 17.56 sec) ccn1.inp 12.8455 OK ( 9.91 sec) ccn2.inp 12.8456 OK ( 15.99 sec) ccn3.inp 3.7586 OK ( 7.34 sec) ccn4.inp 3.7586 OK ( 10.97 sec) cc2_lri.inp -55.63725191169535 OK ( 18.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-2 (35 of 259) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest-force-mixing (73 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.72 sec) H+.TI.inp 0.01842623370778 OK ( 0.61 sec) He2H-.inp -0.64219584509867 OK ( 0.46 sec) H+-bloechl.inp 0.01842328533415 OK ( 0.34 sec) He2H-bloechl-md.inp -0.53855807719020 OK ( 0.61 sec) He2H-bloechl.inp -0.33998448719725 OK ( 0.42 sec) H2O-bloechl.inp -17.15579833529075 OK ( 2.27 sec) H2O-bloechl-Spl.inp -17.15578542650810 OK ( 2.32 sec) H2O-bloechl-restraint.inp -17.14839328266894 OK ( 2.78 sec) CN.inp 0.751382 OK ( 0.45 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 2.81 sec) 2H2O_bsse.inp -0.000221 OK ( 1.14 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.76 sec) 3H2O_bsse.inp -1.271011 OK ( 2.59 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.61 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.25 sec) H2O-langevin-1.inp -17.14549194468278 OK ( 1.04 sec) H2O-langevin-2.inp -17.14566019286753 OK ( 0.67 sec) H2O-ref-1.inp -17.14023455320291 OK ( 1.59 sec) H2O-ref-2.inp -17.14023455845744 OK ( 0.72 sec) H2O-ata.inp -17.14619644944921 OK ( 1.03 sec) CN-lowdin.inp 1.000000 OK ( 0.56 sec) H-ROKS.inp -0.47437344093798 OK ( 0.76 sec) N-ROKS.inp -9.72861898224379 OK ( 0.80 sec) O2-ROKS.inp -31.86289250218327 OK ( 2.58 sec) H+solv1.inp -0.10460403923658 OK ( 1.77 sec) H2O-solv.inp -14.76967241543180 OK ( 1.95 sec) H2O-solv2.inp -14.76967241543180 OK ( 2.10 sec) H2O-xc_none.inp -13.34544293762808 OK ( 1.35 sec) dynamics.inp -15.53408184296244 OK ( 0.38 sec) CH3OH.inp - OK ( 0.62 sec) rsgrid-dist-2.inp -17.15330028606849 OK ( 1.77 sec) rsgrid-dist-3.inp -16.47649111001156 OK ( 2.00 sec) dynamics-2.inp -17.19699427513590 OK ( 1.87 sec) ghost_overlap.inp -17.10554013359479 OK ( 1.71 sec) ghost_overlap_vdw.inp -17.10561530430208 OK ( 1.52 sec) NO2-mulliken.inp 1.000000 OK ( 2.29 sec) NO2-lowdin.inp 1.000000 OK ( 2.27 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.69 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242798 OK ( 5.24 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577839 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-3 (64 of 259) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-xc (74 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.54 sec) NO2_lsd.inp -41.80953286582677 OK ( 1.96 sec) Ar-2.inp -21.04944231395037 OK ( 0.57 sec) Ar-3.inp -21.04610871679217 OK ( 0.43 sec) H2O_tddfpt.inp - OK ( 3.00 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 6.79 sec) Ar-4.inp -21.02354170107169 OK ( 1.07 sec) Ar-5.inp -20.99356122927983 OK ( 0.50 sec) pyridine.inp -57.88808976772958 OK ( 1.56 sec) Ar-12.inp -20.98454527375588 OK ( 0.15 sec) Ar-6.inp -63.10192148105103 OK ( 0.41 sec) Ar-7.inp -63.10192148105122 OK ( 0.45 sec) Ar-8.inp -63.10192148105124 OK ( 0.41 sec) Ar-9.inp -63.29915444324044 OK ( 0.79 sec) Ar-10.inp -63.29916456439260 OK ( 0.61 sec) Ar-11.inp -63.29916456439261 OK ( 0.55 sec) Ar-13.inp -21.19887770475323 OK ( 1.30 sec) K2.inp -0.37652979317666 OK ( 1.18 sec) H2.inp -1.06345574964566 OK ( 0.25 sec) H2O-geoopt.inp -17.15265559026894 OK ( 1.42 sec) H2O-fixed.inp -17.15247383327696 OK ( 1.44 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.62 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.53 sec) H2-inpp.inp - OK ( 0.37 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.53 sec) core_pp_1.inp -17.06757316686468 OK ( 0.30 sec) core_pp_2.inp -16.52445511182569 OK ( 0.36 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.50 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.29 sec) H2O-none.inp -17.64549062000245 OK ( 0.28 sec) H2O-noheader.inp -17.64549062000245 OK ( 0.23 sec) h4.t1.inp -2.09271001057910 OK ( 0.46 sec) h4.t2.inp -1.16908577343932 OK ( 0.47 sec) h4.t3.inp -2.02728809228925 OK ( 0.56 sec) h4.t4.inp 2.20545334174383 OK ( 0.60 sec) h4.t5.inp -2.09271001057910 OK ( 0.38 sec) h2.t1.inp -1.13667556232085 OK ( 4.11 sec) h2.t2.inp -1.13667556232085 OK ( 4.02 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 18.77 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.73 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.67 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.71 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.69 sec) Ne_debug.inp -34.33457110264362 OK ( 2.38 sec) ghost_md.inp 0.00000000000000 OK ( 1.91 sec) hf.inp -19.51410572396599 OK ( 0.22 sec) He_PBE.inp -1.14398524502662 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-1 (66 of 259) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-wfn-fitting (75 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 27.54 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 19.10 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 11.03 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 11.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-1 (67 of 259) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt (76 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 22.06 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 22.53 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 23.11 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 24.07 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 20.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-slab (59 of 259) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-stda (77 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.66 sec) base2.inp -4.08611630192434 OK ( 2.92 sec) base3.inp -4.08519715577319 OK ( 6.37 sec) str1.inp -4.08612900850098 OK ( 6.97 sec) str2.inp -32.67544573650541 OK ( 41.70 sec) str3.inp -4.08521550626912 OK ( 38.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-scc-2 (62 of 259) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-libxc (78 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.41 sec) C2H4.inp -13.40449179131765 OK ( 1.90 sec) He2_ddapc_constraint.inp -5.12409717641073 OK ( 2.27 sec) He2_ddapc_constraint-2.inp -45.93929206590306 OK ( 2.29 sec) He2_ddapc_constraint-3.inp -6.83736408141955 OK ( 2.96 sec) He2_none.inp -5.14307655580263 OK ( 1.08 sec) He2_none_full_all.inp -5.14633419448980 OK ( 2.51 sec) He2_none_full_single.inp -5.14635296460534 OK ( 2.31 sec) He2_none_full_inverse.inp -5.14635321499528 OK ( 2.31 sec) He2_lumos.inp - OK ( 6.35 sec) H2O-geo-ot-evals.inp -16.79779859561338 OK ( 0.95 sec) H2O-geo-ot-mols.inp -33.56384349082679 OK ( 1.91 sec) H2O-geo-ot-pdos.inp -17.11010057083335 OK ( 3.57 sec) H2O-geo-pdos.inp -17.11090886162127 OK ( 3.11 sec) H2O-geo-pdos_comp.inp -17.11090886166312 OK ( 4.72 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 5.00 sec) H2O-geo-pdos_comp_list.inp -17.11090886166300 OK ( 4.64 sec) H2O-geo-ot-lumo-all.inp -17.08951226957496 OK ( 3.42 sec) sic_ddapc_rt.inp -13.49756236388258 OK ( 1.35 sec) He2_ddapc_constraint-4.inp -5.11306984458356 OK ( 2.23 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 13.15 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 6.50 sec) sic_energy.inp -16.68885651353140 OK ( 0.55 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.46 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.20 sec) He_a_xz.inp -2.79892418663802 OK ( 0.21 sec) He_a_yz.inp -2.79892418663801 OK ( 0.18 sec) He_a_xy.inp -2.79892418663801 OK ( 0.18 sec) He_a_x.inp -2.79892988624922 OK ( 0.21 sec) He_a_y.inp -2.79892988624922 OK ( 0.20 sec) He_a_z.inp -2.79892988624922 OK ( 0.23 sec) H2O-geo-dos-1.inp -17.11090886164516 OK ( 2.88 sec) H2O-geo-dos-2.inp -17.11090886164514 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot (65 of 259) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-2 (79 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.41 sec) geo_opt_cg_2pnt.inp -35.282422123859810 OK ( 0.42 sec) geo_opt_cg_fit.inp -35.282422125840064 OK ( 0.86 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.81 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.25 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.65 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340810 OK ( 0.76 sec) cell_opt_direct_cg_gold.inp -35.644084195146782 OK ( 2.39 sec) cell_opt_direct_lbfgs.inp -35.644084204261922 OK ( 0.44 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653727 OK ( 2.90 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151370414 OK ( 1.67 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937560 OK ( 2.90 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084202450891 OK ( 2.95 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084079060583 OK ( 1.01 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.46 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242164 OK ( 0.47 sec) cs_geo_opt_cg_fit.inp -34.165775838192324 OK ( 1.20 sec) cs_geo_opt_cg_gold.inp -34.165775835825663 OK ( 1.19 sec) cs_geo_opt_lbfgs.inp -34.165775670048404 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233427 OK ( 0.79 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.66 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391636 OK ( 2.70 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212157 OK ( 0.27 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.34 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395554000219 OK ( 0.88 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430758 OK ( 2.00 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864964920 OK ( 1.50 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395766455808 OK ( 1.40 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266298 OK ( 0.54 sec) cell_sym_cubic.inp -129.122479139013734 OK ( 2.56 sec) cell_sym_hexagonal.inp -129.052065329368077 OK ( 2.82 sec) cell_sym_monoclinic.inp -129.286370348591305 OK ( 2.59 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702734308 OK ( 2.56 sec) cell_sym_none.inp -129.286370332952487 OK ( 2.61 sec) cell_sym_orthorhombic.inp -129.286369452862601 OK ( 2.49 sec) cell_sym_rhombohedral.inp -129.034371050823836 OK ( 2.06 sec) cell_sym_tetragonal_ab.inp -129.236924457569955 OK ( 2.12 sec) cell_sym_tetragonal_ac.inp -129.221951289840945 OK ( 2.24 sec) cell_sym_tetragonal_bc.inp -129.123186086825768 OK ( 1.93 sec) cell_sym_tetragonal.inp -129.236924461634203 OK ( 2.05 sec) cell_sym_triclinic.inp -129.286370271191913 OK ( 2.54 sec) cell_opt_constraint_none.inp -1210.562919201657678 OK ( 1.27 sec) cell_opt_constraint_xy.inp -1210.460826328496296 OK ( 1.55 sec) cell_opt_constraint_z.inp -1210.524637046972430 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-opt (70 of 259) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-1 (80 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.20 sec) ch2o-2.inp -5.75087368892706 OK ( 0.09 sec) ch2o-3.inp -5.75463060809440 OK ( 0.35 sec) H+.inp 0.23499952945092 OK ( 0.63 sec) ch2o-4.inp -5.75087369849491 OK ( 0.27 sec) ch2o-5.inp -5.75463063389103 OK ( 1.01 sec) ch2o.inp -5.75087391751537 OK ( 0.08 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 2.84 sec) h2o-2.inp -130.54671457542986 OK ( 2.23 sec) h2o-3.inp -130.53135445145838 OK ( 2.53 sec) h2o-4.inp -130.55701202522678 OK ( 2.75 sec) h2o.inp -130.41378131485678 OK ( 1.11 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.66 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.15 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.13 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.15 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.12 sec) h2o-5.inp -130.55701160134765 OK ( 3.26 sec) test-lsd.inp -5.75878702495213 OK ( 0.67 sec) fa_atprop.inp -5.75463073188988 OK ( 0.21 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.08 sec) h2o_atprop.inp -130.55609411129313 OK ( 8.38 sec) h2o_md.inp -130.43511524968486 OK ( 5.59 sec) h2o_emd.inp -4.06522754234820 OK ( 1.92 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.71 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.87 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.82 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.93 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.55 sec) h2o_disp2.inp -130.75835613183952 OK ( 1.85 sec) h2o_disp3.inp -130.76542984866688 OK ( 7.12 sec) h2o-6.inp -131.25337252595793 OK ( 7.76 sec) h2o-7.inp -131.26536755467671 OK ( 9.22 sec) h2o-atprop1.inp -130.77763634728402 OK ( 11.11 sec) h2o-atprop2.inp -131.68099550861820 OK ( 9.97 sec) h2o-atprop3.inp -131.33465894123017 OK ( 6.57 sec) c_kp1.inp -13.76936383448729 OK ( 7.44 sec) c_kp2.inp -13.76786043591555 OK ( 7.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-scc (61 of 259) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-2 (81 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 12.59 sec) H2-block-02.inp -5.92585104418980 OK ( 12.42 sec) H2-block-03.inp -5.92585104418980 OK ( 12.12 sec) H2-block-04.inp -5.92585104418980 OK ( 11.90 sec) H2-block-05.inp -6.05772455352328 OK ( 3.27 sec) H2-block-06.inp -5.79943194410651 OK ( 26.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-block (71 of 259) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-12 (82 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.17 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.26 sec) h2o_pint_qs_nve.inp -17.137404051037041 OK ( 10.70 sec) h2o_pint_qs_nose.inp -17.129537082566610 OK ( 10.34 sec) h2o_pint_qs_nose_restart.inp -17.129536882619842 OK ( 9.48 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.15 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.18 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.16 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544179E-005 OK ( 55.75 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 54.30 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.16 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 51.94 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Pimd/regtest-1 (32 of 259) done in 334.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lvlshift (83 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227670 OK ( 10.21 sec) C-HF-q4-semi.inp 7.4532331251 OK ( 10.93 sec) C-rsPBE-q4-semi.inp 7.3738759826 OK ( 11.49 sec) C-rsPBE-q4-num.inp 7.3738759071 OK ( 3.16 sec) C-rsPBE-q4-num-herm.inp 7.3738758910 OK ( 2.62 sec) H-B3LYP-q1.inp 2.5428632391 OK ( 10.46 sec) O-B97-q6.inp 30.4819187954 OK ( 11.00 sec) O-PBE0-q6.inp 2055.4452387258 OK ( 20.29 sec) O_KG.inp 0.9385716530E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.10 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.33 sec) C_nlcc_3.inp 21.5221606169 OK ( 7.51 sec) C_nlcc_4.inp 1463.9197918323 OK ( 38.63 sec) upf1.inp -5.352864657647 OK ( 0.75 sec) upf2.inp -5.363886120382 OK ( 0.67 sec) ecp1.inp -5.362932801635 OK ( 0.15 sec) ecp2.inp -5.362932801635 OK ( 0.23 sec) ecp3.inp -14.882766372377 OK ( 0.11 sec) C_basis1.inp -37.747721651890 OK ( 0.31 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.21 sec) C_grb.inp -5.360945665362 OK ( 0.55 sec) C_grb2.inp -5.360945665362 OK ( 0.70 sec) Li_NLCC.inp 0.5527955347 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-pseudo (60 of 259) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-plus_u (84 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 3.74 sec) wfn_mix_1.inp -16.04727317022884 OK ( 1.73 sec) wfn_mix_2.inp -17.19408422718476 OK ( 7.39 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 5.88 sec) wfn_mix_loc-1.inp -16.86459883779180 OK ( 3.12 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 5.80 sec) wfn_mix_loc_mark-1.inp -16.75084004876516 OK ( 2.19 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.22 sec) H2O-delta-01.inp -16.81088193411482 OK ( 15.91 sec) H2O-delta-02.inp -17.17819891050897 OK ( 7.61 sec) H2O-delta-03.inp -16.81088185881683 OK ( 14.95 sec) H2O-delta-04.inp -17.17819854564583 OK ( 7.57 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.33 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-3 (68 of 259) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-3 (85 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903280 OK ( 7.49 sec) argon06.inp -85.18920856558573 OK ( 3.90 sec) argon07.inp -85.02497817794045 OK ( 8.15 sec) argon08.inp -85.02306261372466 OK ( 8.07 sec) argon09.inp -85.02787775598838 OK ( 4.40 sec) argon10.inp -85.02786470427138 OK ( 4.77 sec) argon11.inp -84.67837136855189 OK ( 8.78 sec) argon12.inp -84.67843111945449 OK ( 10.40 sec) argon13.inp -84.81673425604021 OK ( 6.37 sec) argon14.inp -84.69943317947229 OK ( 2.83 sec) argon-beef.inp -42.46387625350556 OK ( 14.22 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.43 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.62 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 5.75 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-3 (69 of 259) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-4 (86 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.94 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.04 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 4.62 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 4.46 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.26 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.35 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.90 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.32 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.38 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.04 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.03 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt (76 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-1 (87 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.01 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 10.99 sec) 3H2_PBE.inp -0.79527067237614 OK ( 18.49 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 12.77 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 19.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-xc (74 of 259) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw-ic-model (88 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw-ic-model (88 of 259) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-md (89 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887047 OK ( 21.84 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 25.43 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 14.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-2 (79 of 259) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-1 (90 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.18 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 12.66 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.62 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.19 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.22 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.76 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 4.83 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.33 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.82 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.74 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.94 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.71 sec) water_xTB.inp 0.185374E+00 OK ( 9.96 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-tddfpt-stda (77 of 259) done in 71.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055957 OK ( 3.51 sec) H2O-ls-emd-ewindow.inp 0.05293807927565 OK ( 2.87 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.48 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.58 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 2.13 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.62 sec) H2O-ls-emd-scf-restart.inp -17.08906866055957 OK ( 0.85 sec) H2O-ls-emd-mcweeny.inp -17.08906866055961 OK ( 2.95 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336595 OK ( 1.08 sec) emd-KG.inp -18.11820168769541 OK ( 1.98 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.71 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.71 sec) H2O-ls-emd-mixing.inp -17.08894042536732 OK ( 5.96 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 54.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ls-rtp (72 of 259) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-mp2 (91 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-2 (92 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-1 c_1.inp -45.10384660417697 OK ( 12.68 sec) c_2.inp -45.68042106170509 OK ( 18.96 sec) c_3.inp -45.66762356227648 OK ( 14.10 sec) c_4.inp -45.66762356227648 OK ( 14.28 sec) c_5.inp -46.02680478899994 OK ( 9.02 sec) c_6.inp -45.65758013574234 OK ( 9.06 sec) c_gapw.inp -302.06260708591509 OK ( 16.89 sec) c_gapwxc.inp -45.66746891470732 OK ( 15.97 sec) cn_1.inp -49.27303752713311 OK ( 21.18 sec) c_dos.inp -45.65699752126599 OK ( 68.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kp-1 (57 of 259) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nonortho (93 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.05 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.98 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.98 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.11 sec) acn-3.inp - OK ( 1.11 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.27 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.71 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.46 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.63 sec) test_pair.inp -0.138093943980071 OK ( 0.12 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 ( 0.81 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.11 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.14 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.24 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.14 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.48 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.16 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.13 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.56 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.50 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.44 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.45 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.54 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.16 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.62 sec) mfi_geo2.inp 0.0119785072 OK ( 1.09 sec) mfi_geo3.inp 0.0000039863 OK ( 1.60 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.82 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.90 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.82 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.81 sec) argon_opt_cell.inp -0.1961397945 OK ( 7.05 sec) argon_opt_cell_ks.inp -0.1951724062 OK ( 6.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.18 sec) Si_tersoff.inp -4.9278652447 OK ( 2.15 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.43 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.59 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-12 (82 of 259) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-4 (94 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314622 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 5.19 sec) H2O-qmmm-gauss-2.inp -16.86188849952111 OK ( 0.68 sec) H2O-qmmm-gauss-3.inp -16.83342020737274 OK ( 0.85 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.54 sec) H2O-qmmm-gauss-5.inp -16.86188849951809 OK ( 0.69 sec) H2O-qmmm-gauss-6.inp -16.78375982393569 OK ( 0.73 sec) H2O-qmmm-gauss-7.inp -16.89896479548629 OK ( 0.61 sec) H2O-qmmm-gauss-8.inp -16.87501328403015 OK ( 0.76 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.67 sec) H2O-qmmm-gauss-10.inp -16.76034008277713 OK ( 0.58 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.94 sec) H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 0.71 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 1.44 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.46 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.28 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.68 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.40 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.51 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.44 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.36 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136428 OK ( 15.15 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357934 OK ( 22.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-1 (80 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest (95 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071335 OK ( 10.41 sec) CH3-PBE0.inp -7.36936246287984 OK ( 7.25 sec) CH3-PBE0_TC.inp -7.35880126707160 OK ( 20.13 sec) CH4-HSE06.inp -8.07752172778788 OK ( 7.95 sec) CH4-HSE06_2.inp -8.07752172778788 OK ( 7.72 sec) CH4-HSE06_TC_2.inp -8.07752172778788 OK ( 12.36 sec) CH4-rsLDA.inp -8.07876568953340 OK ( 9.03 sec) CH4-PBE0.inp -8.07859057522756 OK ( 6.05 sec) CH4-PBE0_TC.inp -8.06493647354304 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-wfn-fitting (75 of 259) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-7-2 (96 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 89.23 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 18.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest-force-mixing (73 of 259) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-uks-1 (97 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 4.41 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 3.72 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542258 OK ( 3.95 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826015 OK ( 3.56 sec) MD-1.inp -8.09070010111087 OK ( 15.81 sec) MD-2_OT.inp -8.08815690731977 OK ( 16.39 sec) MD-2_no_OT.inp -8.08817594713599 OK ( 15.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-4 (86 of 259) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-periodic (98 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.94 sec) H2O-rks-otcg.inp 0.00810424620041 OK ( 2.52 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.15 sec) H2O-uks-otcg.inp 0.00708256745783 OK ( 3.67 sec) H2O-rks-diag-mulliken.inp 0.04016461164773 OK ( 2.06 sec) H2O-rks-otcg-mulliken.inp 0.04016161478930 OK ( 2.88 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.37 sec) H2O-uks-otcg-mulliken.inp 0.04340807277336 OK ( 3.22 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.90 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.31 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.35 sec) H2O-uks-otcg-lowdin.inp 0.03279099851011 OK ( 1.74 sec) H2O-rks-u_ramping.inp 0.04016157907180 OK ( 5.92 sec) H2O-uks-u_ramping.inp 0.04016672562999 OK ( 9.76 sec) H2O-rks-u_ramping_reset.inp 0.04016030369654 OK ( 8.23 sec) H2O-uks-u_ramping_reset.inp 0.04016518518345 OK ( 12.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-plus_u (84 of 259) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-4 (99 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-1 Ac.inp -24338.791030113967 OK ( 0.08 sec) Ag.inp -5315.691187428856 OK ( 0.43 sec) Al.inp -242.815232497782 OK ( 0.27 sec) Am.inp -30427.792798441234 OK ( 0.47 sec) Ar.inp -526.694446799817 OK ( 0.26 sec) As.inp -2260.822276847669 OK ( 0.40 sec) At.inp -21838.167125322670 OK ( 0.24 sec) Au.inp -19017.203789897983 OK ( 0.22 sec) Ba.inp -8135.267022793084 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252177 OK ( 0.68 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137125 OK ( 0.47 sec) Br.inp -2573.230344502086 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522524 OK ( 0.03 sec) Ce.inp -7580.953295739564 OK ( 0.22 sec) Cf.inp -32945.088998310399 OK ( 0.14 sec) C.inp -37.800453482379 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854881 OK ( 0.18 sec) Co.inp -1380.064008932947 OK ( 0.25 sec) Cr.inp -1048.280115347603 OK ( 0.24 sec) Cs.inp -7783.852858866893 OK ( 0.63 sec) Cu.inp -1660.947580362264 OK ( 0.43 sec) Dy.inp -12424.359254432300 OK ( 0.28 sec) Er.inp -13365.376348109576 OK ( 0.38 sec) Es.inp -28975.418149043002 OK ( 0.04 sec) Eu.inp -11038.900942216116 OK ( 0.32 sec) Fe.inp -1269.185907354047 OK ( 0.06 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344717 OK ( 0.23 sec) Fr.inp -24256.533496929886 OK ( 0.36 sec) Ga.inp -141.305136524844 OK ( 0.13 sec) Gd.inp -10382.687670791551 OK ( 0.19 sec) Ge.inp -2076.605271023548 OK ( 0.52 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084752 OK ( 0.18 sec) Hg.inp -18489.969415112209 OK ( 0.69 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.46 sec) I.inp -6277.337937891363 OK ( 0.02 sec) In.inp -5742.002592064526 OK ( 0.37 sec) Ir.inp -16809.392853649326 OK ( 0.42 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.10 sec) La.inp -8907.178393447972 OK ( 0.23 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558776 OK ( 0.15 sec) Lu.inp -13847.754838320019 OK ( 0.12 sec) Md.inp -32034.920390459196 OK ( 0.16 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992361 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.55 sec) Nb.inp -3788.706944734599 OK ( 0.19 sec) Nd.inp -9285.360557295478 OK ( 0.55 sec) Ne.inp -128.741292431383 OK ( 0.43 sec) Ni.inp -1507.584369129010 OK ( 0.43 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846919 OK ( 0.10 sec) Np.inp -26324.227023421896 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778886 OK ( 0.27 sec) Pa.inp -25009.637645804276 OK ( 0.16 sec) Pb.inp -19523.620036653556 OK ( 0.45 sec) Pd.inp -4937.941493761926 OK ( 0.49 sec) P.inp -341.025422074613 OK ( 0.64 sec) Pm.inp -9651.249736044887 OK ( 0.30 sec) Po.inp -20670.502303047550 OK ( 0.23 sec) Pr.inp -8895.969300207928 OK ( 0.14 sec) Pt.inp -16995.855824396451 OK ( 0.16 sec) Pu.inp -27028.459891878887 OK ( 0.61 sec) Ra.inp -14723.104398983764 OK ( 0.20 sec) Rb.inp -2936.319637163681 OK ( 0.42 sec) Re.inp -15779.783125021448 OK ( 0.10 sec) Rh.inp -4682.991529519682 OK ( 0.06 sec) Rn.inp -21819.776384259429 OK ( 0.56 sec) Ru.inp -4438.882360361501 OK ( 0.25 sec) Sb.inp -6310.230407621418 OK ( 0.28 sec) Sc.inp -758.665287388328 OK ( 0.23 sec) Se.inp -2401.120959563851 OK ( 0.35 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654819 OK ( 0.51 sec) Sn.inp -6019.814831869675 OK ( 0.25 sec) Sr.inp -3129.388218546491 OK ( 0.28 sec) Ta.inp -14795.474901677400 OK ( 0.34 sec) Tb.inp -11229.649115708395 OK ( 0.17 sec) Tc.inp -4206.714144398898 OK ( 0.13 sec) Te.inp -6614.277191170426 OK ( 0.39 sec) Th.inp -24362.665311390028 OK ( 0.42 sec) Ti.inp -849.069869775763 OK ( 0.30 sec) Tl.inp -18964.980392422702 OK ( 0.14 sec) Tm.inp -12943.673231341258 OK ( 0.52 sec) U.inp -25598.130377186186 OK ( 0.70 sec) V.inp -941.660675122609 OK ( 0.06 sec) W.inp -15283.018032218446 OK ( 0.28 sec) Xe.inp -5307.534782330842 OK ( 0.19 sec) Yb.inp -13395.794054369177 OK ( 0.15 sec) Y.inp -3333.557345854178 OK ( 0.15 sec) Zn.inp -1699.535304184783 OK ( 0.06 sec) Zr.inp -3536.662607697593 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-1 (87 of 259) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw (100 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 8.70 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.18 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 9.11 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.93 sec) c2h2-gpw-reduce.inp -12.47387109223786 OK ( 9.18 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.90 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 9.06 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lvlshift (83 of 259) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-6 (101 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581151 OK ( 3.95 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470412 OK ( 3.24 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 3.05 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 6.51 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581153 OK ( 3.32 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715236 OK ( 4.02 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 5.87 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 3.23 sec) diamond_br89_libxc_uks.inp -11.06581614908316 OK ( 36.97 sec) diamond_br89_libxc.inp -11.06581614908315 OK ( 18.86 sec) H2O-tpss_lsd.inp -34.34060245665610 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-libxc (78 of 259) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-1 (102 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 15.95 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 14.20 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 2.32 sec) Ar_spatial_dep_dielec.inp -33.08869360711060 OK ( 10.08 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 31.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-3 (85 of 259) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-2-2 (103 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 18.22 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 17.99 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 18.68 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782682 OK ( 17.96 sec) si8_lsd_broy_stm.inp -30.92831595126396 OK ( 7.87 sec) si8_lsd_broy_wc_ene.inp 1440.4655685087 OK ( 6.17 sec) si8_lsd_broy_wc.inp 2032.3788459060 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-2 (81 of 259) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-1 (104 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 0.91 sec) H2_pao_exp.inp -1.160920889695267 OK ( 11.23 sec) H2_pao_fock.inp -1.160920879046614 OK ( 9.62 sec) H2_pao_rotinv.inp -1.160920882475974 OK ( 2.91 sec) H2_pao_gth.inp -1.160920853935127 OK ( 6.24 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.54 sec) H2_pao_exp_checkgrad.inp - OK ( 1.62 sec) H2_pao_fock_checkgrad.inp - OK ( 2.19 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.80 sec) H2_pao_gth_checkgrad.inp - OK ( 5.52 sec) H2_pao_fock_checkforces.inp - OK ( 3.34 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.25 sec) H2O_hybrid_ML.inp -17.187378917496083 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-1 (90 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-1 (105 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360454 OK ( 14.08 sec) almo-md-full-x-then-scf.inp -136.986095054989562 OK ( 20.06 sec) almo-md-no-aspc.inp -136.473484272127735 OK ( 7.30 sec) xalmo-scf-md.inp -136.705599283542170 OK ( 13.90 sec) almo-md.inp -136.622582484209914 OK ( 8.21 sec) almo-md-wannier.inp -136.473478973445395 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-md (89 of 259) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-4 (106 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877216 OK ( 11.41 sec) RI_MP2_H2O_MME.inp -17.054236987687048 OK ( 3.60 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839591 OK ( 7.38 sec) RI_MP2_CH3.inp -7.284101370683206 OK ( 5.91 sec) opt_basis_O_ext_init.inp -0.09704622630534 OK ( 8.50 sec) opt_basis_O_auto_gen.inp -0.09700205100961 OK ( 9.47 sec) opt_basis_O_num_func.inp -0.09706586578880 OK ( 8.28 sec) RI_MP2_CH3_auto.inp -7.283986189880473 OK ( 6.05 sec) RI_MP2_H2O_svd.inp -17.049450979836426 OK ( 4.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-mp2 (91 of 259) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kind (107 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nonortho graphite.inp -0.195249325147E+02 OK ( 1.31 sec) graphite2.inp -0.197272966932E+02 OK ( 1.41 sec) graphite3.inp -0.195249325147E+02 OK ( 1.48 sec) graphite-stm.inp - OK ( 12.38 sec) graphite-lumo.inp -15.517030 OK ( 3.06 sec) graph_b111.inp 2.15956187930E+01 OK ( 18.24 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 24.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nonortho (93 of 259) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-polar (108 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.20 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.34 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310782 OK ( 0.32 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.45 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742008 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.51 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410346 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522688 OK ( 0.59 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.56 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.45 sec) UO2-switch2binary_restart-3.inp -77.372160495540001 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520681 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.00 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.14 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232638 OK ( 0.36 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309699 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.81 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 0.67 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.43 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.78 sec) UO2-2x2x2-cascade-1.inp -77.223324647988434 OK ( 2.42 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232723 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.37 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.48 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067312 OK ( 0.22 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070878 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844929 OK ( 0.59 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827848624 OK ( 0.30 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855217 OK ( 0.19 sec) UO2-4x4x4-fixd.inp -619.588154772231746 OK ( 0.81 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.10 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.27 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.58 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-7-2 (96 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-5 (109 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247355 OK ( 2.53 sec) ZrF2-PM6.inp -986.05934590954769 OK ( 0.48 sec) Hg_cat.inp -17.60873200000000 OK ( 0.13 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.17 sec) FeC.inp -545.05816363206486 OK ( 0.14 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.14 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.09 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.14 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.36 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247355 OK ( 2.44 sec) CH3Cl2.inp -675.24590158166995 OK ( 0.97 sec) c2h5cl.inp -567.95662868872819 OK ( 8.88 sec) sio2.inp -655.26147156432012 OK ( 3.23 sec) stp1.inp -1789.84713338782194 OK ( 0.15 sec) stp2.inp -1866.80999960500253 OK ( 0.20 sec) stp3.inp -1830.57737362865419 OK ( 0.22 sec) stp4.inp -1855.59205973407529 OK ( 0.24 sec) stp6.inp -1789.84713338782581 OK ( 0.19 sec) scan_zn_1w_cp2k.inp -282.31129947389434 OK ( 1.81 sec) zn_1w_debug.inp -329.29454943710687 OK ( 9.02 sec) H2O-32.inp -10178.11028409481332 OK ( 5.15 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.22 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694571343 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-2-2 (103 of 259) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-1 (110 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.14 sec) CH4-PBE0_TC.inp -7.94392207394997 OK ( 5.57 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 6.04 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 9.64 sec) CH4-PBE0_TC_LRC.inp -7.96099821193448 OK ( 6.95 sec) farming-1.inp - OK ( 12.04 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196707867139 OK ( 1.49 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 9.21 sec) wB97X-V.inp -1.11098988553848 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-4 (99 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-2 (111 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.33 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.49 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.49 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.31 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.71 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.36 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.79 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.18 sec) no-gapw-4.inp 0.329468E+03 OK ( 3.64 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.20 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.69 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.28 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.32 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.31 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.99 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.69 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.29 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.26 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.26 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.49 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.12 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-6 (101 of 259) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-1 (112 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308851 OK ( 2.78 sec) H2O-trunc-auto.inp -75.99943504308851 OK ( 2.76 sec) H2O-coul-0.inp -76.02314790926961 OK ( 1.84 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.70 sec) CH3-trunc-auto.inp -39.13005530688503 OK ( 3.19 sec) CH3-trunc-1.inp -39.36116309707158 OK ( 4.29 sec) CH3-trunc-auto-md.inp -0.387264302017E+02 OK ( 7.64 sec) CH3-coul-0.inp -39.39910229689151 OK ( 3.86 sec) h2o-respa.inp -76.02310918722927 OK ( 16.49 sec) h2o-respa_restart.inp -76.02267217094239 OK ( 11.26 sec) H2O-id-auto.inp -88.00800458675084 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-periodic (98 of 259) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-4 (113 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-1 H2O.inp -17.13993294347301 OK ( 1.47 sec) H2O-print.inp -17.13993294347299 OK ( 3.63 sec) H2O-OT-1.inp -17.13993288711850 OK ( 1.45 sec) H2O-OT-2.inp -17.13993271169248 OK ( 1.32 sec) H2O-OT-3.inp -17.14010565296127 OK ( 4.31 sec) H2O-OT-4.inp -17.13983663796181 OK ( 0.95 sec) H2O-OT-5.inp -17.14028120016568 OK ( 0.45 sec) H2O-OT-6.inp -17.14023441038944 OK ( 1.94 sec) H2-1.inp -0.81434928939898 OK ( 1.92 sec) H2-2.inp -0.80551808334131 OK ( 1.67 sec) H2-3.inp -0.81893458480549 OK ( 2.02 sec) Ar-14.inp -20.95260103651522 OK ( 0.26 sec) Ar-15.inp -20.94915328744420 OK ( 0.37 sec) Ar-16.inp -20.95260103651522 OK ( 0.26 sec) Ar-17.inp -20.94915310647788 OK ( 0.34 sec) Ar-18.inp -20.95260103651522 OK ( 0.26 sec) Ar-19.inp -20.94915329488905 OK ( 0.33 sec) Ar-20.inp -20.95260103651522 OK ( 0.25 sec) Ar-21.inp -20.94915329581137 OK ( 0.31 sec) H2O-7.inp -16.61131960956054 OK ( 0.39 sec) H2O-8.inp -16.81098263922691 OK ( 1.25 sec) H2O-9.inp -16.81101028393628 OK ( 0.80 sec) H2O-10.inp -16.81101154661030 OK ( 0.95 sec) H2O-OT-ASPC-1.inp -17.13993294752108 OK ( 2.36 sec) H2O-OT-ASPC-2.inp -17.13994191008371 OK ( 2.04 sec) H2O-OT-ASPC-3.inp -17.13994199189046 OK ( 2.52 sec) H2O-OT-ASPC-4.inp -17.13994198373834 OK ( 2.58 sec) H2O-OT-ASPC-5.inp -17.13993068768177 OK ( 1.27 sec) H2O-OT-ASPC-6.inp -17.13941008477991 OK ( 1.24 sec) H2O-bs_input.inp -17.13993294347299 OK ( 1.27 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 2.52 sec) H2O-broyden-2.inp -17.16049547946145 OK ( 2.45 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 1.80 sec) H2O-magnetic.inp 0.00000000 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-1 (102 of 259) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-4 (114 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 5.72 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 5.78 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.51 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.51 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 6.21 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 6.06 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 6.31 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.83 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.07 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 5.32 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 5.74 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-uks-1 (97 of 259) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-3 (115 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.55 sec) mol.inp -0.713831957463E+02 OK ( 19.52 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.21 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.03 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.13 sec) water_3_full.inp -12.8190719912 OK ( 0.75 sec) water_3_full_num.inp -12.8190719693 OK ( 0.70 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.42 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.56 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.42 sec) zwitt.inp -0.336338875788E+02 OK ( 3.20 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.22 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.35 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.78 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest (95 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-2 (116 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-4 CO.inp -111.98853660284659 OK ( 0.65 sec) CO_xastpxfh.inp -92.34078808086090 OK ( 1.72 sec) CO_xastpxfh_locall.inp -92.76703520816068 OK ( 2.32 sec) CO_xastpxfh_150Ry.inp -92.84739365620278 OK ( 3.41 sec) CO_xastpxfh_pdos.inp -92.34078808086090 OK ( 2.47 sec) H2O_gpw.inp -17.10774257570939 OK ( 3.31 sec) Ne-BP.inp -128.04346037104079 OK ( 1.71 sec) H2O_gpw_full_gapw.inp -17.10774257570920 OK ( 3.18 sec) H2O_Onopaw.inp -17.10774257570933 OK ( 3.19 sec) H2O_allnopaw.inp -16.14000416637764 OK ( 29.35 sec) H2O_Hnopaw_pp.inp -14.67461500142797 OK ( 0.50 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.50 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.43 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.34 sec) H2O_Onopaw_gop.inp -17.10699808931188 OK ( 2.66 sec) Fe.inp -1169.32261586005870 OK ( 0.74 sec) H2O_constant_extpot_GAPW.inp -17.15693243216134 OK ( 3.82 sec) H2O_uniform_efield_GAPW.inp -17.15696477358694 OK ( 6.68 sec) O2_xas_beta_spin.inp -20.79715367779680 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-4 (94 of 259) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-3 (117 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414023 OK ( 0.70 sec) H2O-gapw-all.inp -75.88129901177507 OK ( 0.90 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.39 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.38 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.41 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 1.98 sec) H2S-gapw.inp -11.26886317831864 OK ( 0.71 sec) HF_gapw_all_LB.inp -98.78814781392839 OK ( 0.73 sec) OF_gapw_all_lsd_LB.inp -174.10093735008775 OK ( 1.87 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.40 sec) He2-all.inp -5.00398521082511 OK ( 0.65 sec) He2-all-md.inp -5.02915069972245 OK ( 3.29 sec) H2O-gapw-gth-pvh.inp -17.16034506414023 OK ( 0.81 sec) H2O-gapw-all_noortho.inp -75.88145710711733 OK ( 1.74 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.55 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.59 sec) Be_GAPW.inp -14.78558413889545 OK ( 0.42 sec) Na_atom.inp -154.80563563673752 OK ( 3.40 sec) h2o_dist.inp -17.10541211309398 OK ( 1.97 sec) H2S-gapw-gop.inp -11.25667348799594 OK ( 2.15 sec) H2S-gapw-ot.inp -11.03318649928454 OK ( 0.91 sec) H2S-gapw-gop-ot.inp -11.25777225805400 OK ( 2.11 sec) xrd.inp - OK ( 1.17 sec) HF_gapw_TPSS.inp -100.48684877580806 OK ( 41.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw (100 of 259) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hole-funct (118 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 11.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sccs-2 (116 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/MC/regtest (119 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.53 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 8.62 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.57 sec) H2O_md_polar.inp 0.635494006655 OK ( 22.87 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.21 sec) h2o_LRraman_LRI.inp 0.004262819750 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-polar (108 of 259) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-2 (120 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276498 OK ( 7.18 sec) CH3_GPW.inp -7.299545357478629 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-3 (115 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-bs (121 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466724890041 OK ( 6.57 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 6.69 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 15.57 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 16.06 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 1.67 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 1.55 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550849 OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-1 (105 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-filtermat (122 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005920 OK ( 5.91 sec) H2_dist_0.9_pao.inp -1.153696829899792 OK ( 6.07 sec) H2_dist_1.2_pao.inp -1.105593015895775 OK ( 4.95 sec) H2_dist_0.9_GP.inp -1.153605590908542 OK ( 0.56 sec) H2_dist_0.9_NN.inp -1.153602373742080 OK ( 2.82 sec) H2_dist_0.9_LAZY.inp -1.153510619361823 OK ( 0.65 sec) H2_GP_pot_checkforces.inp - OK ( 4.29 sec) H2_GP_overlap_checkforces.inp - OK ( 4.03 sec) H2_GP_r12_checkforces.inp - OK ( 4.20 sec) H2_LAZY_checkforces.inp - OK ( 4.36 sec) H2_NN_r12_checkforces.inp - OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-4 (106 of 259) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-4 (123 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kind ch2o_1.inp -22.56644338703113 OK ( 0.67 sec) ch2o_2.inp -22.56644338703102 OK ( 0.65 sec) ch2o_3.inp -59.93603129436841 OK ( 0.57 sec) ch2o_4.inp -59.93603129436816 OK ( 0.64 sec) ch2o_5.inp -22.56644338703113 OK ( 0.73 sec) ch2o_6.inp -59.93603129436816 OK ( 0.69 sec) ch2o_7.inp -22.56644338703113 OK ( 0.67 sec) ch2o_8.inp -22.56644338703113 OK ( 0.70 sec) ch2o_9.inp -22.56644338703113 OK ( 0.61 sec) H2_upf.inp -1.13501864234600 OK ( 7.04 sec) H2O_upf.inp -17.11482706679171 OK ( 12.28 sec) CH2O_upf.inp -22.74202860997614 OK ( 17.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-kind (107 of 259) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-7 (124 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-1 CO.inp -110.24233125201614 OK ( 0.41 sec) CO_xastphh.inp -100.25171072116841 OK ( 0.65 sec) CO_xastphh_r.inp -90.51322995242401 OK ( 1.17 sec) CO_xastpfh.inp -79.09997117400287 OK ( 1.51 sec) CH3SH_xastpfh_overlap.inp -430.51912534155218 OK ( 17.45 sec) CH3SH_xastpfh_list.inp -430.51907934798311 OK ( 5.16 sec) c8_pmix_gapw_all.inp -302.63376739633378 OK ( 8.40 sec) c8_pmix_gapw_all_xashh.inp -297.77088288758836 OK ( 6.59 sec) c8_broy_gapw_all.inp -303.76231051465822 OK ( 1.96 sec) c8_broy_gapw_all_xashh.inp -296.95066303778901 OK ( 16.01 sec) CO_xastpfh_gsot.inp -79.09997113686593 OK ( 2.24 sec) CO_xastpflex.inp -104.77564814878899 OK ( 5.92 sec) CO_xastpflex_c0.3l0.7.inp -96.35062415903094 OK ( 0.93 sec) CO_xastpflex_c0.3.inp -96.24333752598646 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-1 (104 of 259) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-pol (125 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560534 OK ( 4.57 sec) almo-no-deloc.inp -137.557304847837116 OK ( 4.19 sec) s-almo-no-deloc.inp -376.101195108669060 OK ( 9.23 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437596 OK ( 7.96 sec) FH-chain.inp -98.108319996507518 OK ( 3.88 sec) ion-pair.inp -115.006279639494082 OK ( 38.50 sec) LiF.inp -127.539319485670404 OK ( 20.10 sec) zero-electron-frag.inp -98.728605260075170 OK ( 7.16 sec) matrix-iterate.inp -127.379124535160585 OK ( 26.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-2 (92 of 259) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-6 (126 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 3.49 sec) almo-guess.inp -137.653042892982540 OK ( 8.37 sec) almo-scf.inp -137.652214083391300 OK ( 9.09 sec) almo-d.inp -85.963944793088331 OK ( 12.77 sec) almo-fullx.inp -137.653899517152894 OK ( 4.26 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 6.49 sec) almo-then-wannier.inp -137.653091045559250 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-1 (112 of 259) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-2 (127 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.69 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.44 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.87 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.59 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.39 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.99 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.03 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.91 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.93 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.96 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.73 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.75 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.80 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.60 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-1 (110 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-2-1 (128 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 4.84 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832588 OK ( 5.16 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 0.99 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 0.94 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.28 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729795 OK ( 1.77 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822991 OK ( 0.93 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835266 OK ( 5.11 sec) CH_GV09_1.0.inp -4.43307760725286 OK ( 8.48 sec) H2O_GV09_1.0.inp -13.36025091212553 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hole-funct (118 of 259) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-2 (129 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668856252 OK ( 6.49 sec) Al2O3.inp -202.455703790513553 OK ( 4.85 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.35 sec) Co_complex.inp -134.129933980982059 OK ( 1.61 sec) N3_rp_md.inp -270.165560049588862 OK ( 13.28 sec) N3_dp_md.inp -270.165693708852586 OK ( 11.43 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 11.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-4 (114 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sparsity (130 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.83 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.75 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.63 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.51 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.95 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.76 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.61 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.78 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.12 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.58 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.000000013961 OK ( 1.76 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.04 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.04 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.23 sec) multipole_dip_qu.dbg_st.inp 0.000000032579 OK ( 0.98 sec) multipole_dipole.dbg_st.inp 0.000000010658 OK ( 1.67 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.85 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.06 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.06 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.92 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.30 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.25 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.99 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.39 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.63 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-4 (113 of 259) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-2 (131 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.37 sec) N3-2.inp -29.65932125325859 OK ( 1.76 sec) N3-3.inp -29.49104040672657 OK ( 1.88 sec) N3-4.inp -29.21393266856215 OK ( 1.87 sec) N3-5.inp -29.50636857424856 OK ( 3.72 sec) N3-6.inp -29.47155900770236 OK ( 1.84 sec) N3-7.inp -29.34245996475863 OK ( 2.21 sec) N3-8.inp -27.49588880545998 OK ( 1.46 sec) N3-9.inp -29.51855108265925 OK ( 1.41 sec) N3-10.inp -29.76885496566524 OK ( 1.06 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.65 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.72 sec) H-1.inp -0.48747822927139 OK ( 0.28 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209735924 OK ( 0.28 sec) H2O.inp -17.16150637179359 OK ( 1.47 sec) H2O-dist-1.inp -34.28553811389401 OK ( 0.72 sec) H2O-dist-2.inp -34.28553811389402 OK ( 0.77 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.69 sec) H2O-dist-4.inp -34.28553811389403 OK ( 0.72 sec) H2O-dist-8.inp -33.47012389901270 OK ( 0.23 sec) H2_trip.inp -0.71619563505474 OK ( 0.57 sec) C-sic-1.inp -5.25260234791285 OK ( 1.26 sec) C-sic-2.inp -5.28420620593521 OK ( 0.81 sec) C_ot.inp -5.33746454516260 OK ( 0.42 sec) C_fermi.inp -5.34109284627951 OK ( 0.42 sec) Al_fermi.inp -8.17296838739046 OK ( 3.25 sec) H2O-plan-2.inp - OK ( 1.85 sec) H2O-plan-3.inp - OK ( 17.60 sec) H2O-broy.inp -15.92280592863549 OK ( 0.61 sec) H2O-dist-17.inp -33.47012389901270 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-2 (111 of 259) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-2 (132 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.27 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.55 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.78 sec) arginine.inp 0.109450724370E+00 OK ( 0.32 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.21 sec) water_reord.inp 0.183700943310E-02 OK ( 0.98 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.32 sec) liquid.inp -0.857747949868E+02 OK ( 1.66 sec) wat125.inp -0.201482786158E+01 OK ( 0.51 sec) wat125_Tanneal.inp 125.766658 OK ( 0.50 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.52 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.84 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.07 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.08 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.35 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.24 sec) acn-2.inp - OK ( 1.15 sec) H2OFe-5_75-2.inp - OK ( 0.67 sec) I3.inp 0.130398739829E+02 OK ( 0.20 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-5 (109 of 259) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest (133 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507688 OK ( 6.00 sec) H2O_DSD-BLYP.inp -76.311305833142114 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-2 (132 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-1 (134 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.73 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.42 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.19 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.05 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.65 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.43 sec) no_list-1.inp 0.111932E+04 OK ( 4.25 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.66 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.16 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 4.00 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.16 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.45 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-4 (123 of 259) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-dm (135 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743424 OK ( 2.28 sec) H2O-3.inp -23.374149178307952 OK ( 6.36 sec) N3-rp_colvar.inp -270.215634431173498 OK ( 10.29 sec) Periclase.inp -44.998481897021975 OK ( 2.48 sec) Periclase_2.inp -42.823082232496290 OK ( 6.06 sec) H2O-MNDO-KDSOd.inp -351.37908064005427 OK ( 2.38 sec) LM-KSDO.inp -5270.28169316243202 OK ( 5.01 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 9.53 sec) SiO2.inp -2190.75485690056348 OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-2 (120 of 259) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-md-extrap (136 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400322 OK ( 5.97 sec) si8_broy_kry.inp -31.06534449824319 OK ( 8.67 sec) si8_broy_kry_r.inp -31.06537126808170 OK ( 17.80 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.84 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.72 sec) si8_broy_lsd.inp -31.14863007679908 OK ( 10.53 sec) md-01.inp -0.116386167908E+01 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-7 (124 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-3 (137 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 14.93 sec) deca_cg.inp -0.710872118265616 OK ( 0.35 sec) deca_sc.inp -0.252779471272460 OK ( 0.65 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 ( 1.96 sec) nacl_sc.inp -160.303854183861347 OK ( 3.61 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.27 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.88 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-pol (125 of 259) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-3 (138 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.07 sec) ch2o.inp -475.58698781898636 OK ( 0.08 sec) ch4.inp -180.05471494670994 OK ( 0.09 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.19 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.29 sec) h2op.inp -325.35457974557704 OK ( 0.07 sec) hcn.inp -346.49686119222832 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.15 sec) nh4.inp -256.98965446201578 OK ( 0.12 sec) st.inp -2068.33296097918992 OK ( 0.78 sec) ch4-ot.inp -180.05385433112997 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.95 sec) O-ROKS.inp -316.09951999999998 OK ( 0.05 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.44 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.55 sec) hf_z.inp -499.28113628477752 OK ( 0.37 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.76 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.29 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.19 sec) md.inp -233.396761017509107 OK ( 3.38 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.37 sec) hcl.inp -279.22122951626665 OK ( 3.20 sec) hcl_ot.inp -279.22471953339442 OK ( 9.40 sec) hcl_z.inp -279.21403016786405 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-2-1 (128 of 259) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-2 (139 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.79 sec) MC_QS_restart.inp -51.34909000 OK ( 3.88 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.29 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.99 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.53 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.37 sec) virial.inp -.723498E+03 OK ( 0.58 sec) hmc.inp -2.49775342 OK ( 17.64 sec) MC_QS_cluster.inp -123.50714373283114 OK ( 36.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/MC/regtest (119 of 259) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-epr-1 (140 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587655 OK ( 1.03 sec) Ar-ref-2.inp -42.09263109461506 OK ( 1.18 sec) Ar-ref-3.inp -42.11488990470007 OK ( 8.44 sec) Ar-ref-4.inp -42.28547136845741 OK ( 10.38 sec) Ar-ref-5.inp -42.11488990470011 OK ( 3.50 sec) Ar-ref-6.inp -42.28547136845744 OK ( 4.26 sec) Ar-ref-7.inp -42.28547136845742 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sparsity (130 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-4 (141 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.38 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.00 sec) JAC_distr.inp -0.123353543684E+03 OK ( 18.69 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.42 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.42 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.77 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.32 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.79 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.20 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.16 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.71 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.69 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.70 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.08 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.16 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.03 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.02 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.05 sec) cubane_15.inp 0.1143720633 OK ( 0.48 sec) cubane_0.inp 0.1143720633 OK ( 0.54 sec) cf_genpot_debug.inp - OK ( 0.23 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.80 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.17 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.57 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.19 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.48 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.50 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.63 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.49 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-6 (126 of 259) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-3 (142 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833857670 OK ( 13.96 sec) cu2cl6_m3_std.inp -169.43148332760370 OK ( 13.19 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859305 OK ( 14.75 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975435 OK ( 14.46 sec) o2.inp -31.67129696553640 OK ( 12.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-bs (121 of 259) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-3 (143 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.39 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.37 sec) H2_curvy-1.inp -27.808687287776717 OK ( 2.37 sec) H2_curvy-2.inp -27.808687287776721 OK ( 6.68 sec) H2_curvy-3.inp -27.808687287776717 OK ( 2.57 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.11 sec) H2O-ewindow-01.inp -17.178459065026129 OK ( 7.29 sec) H2O-dft-ecube.inp -51.496123149380850 OK ( 4.72 sec) H2O-dipole.inp 0.48621123 OK ( 3.32 sec) H2O-restart-write.inp -51.496123149380857 OK ( 3.25 sec) H2O-restart-read.inp -51.496123418413525 OK ( 1.53 sec) H2O-restart-read-curvy.inp -51.496124073690240 OK ( 2.12 sec) H2O-curvy-prop.inp -17.163926787928467 OK ( 3.62 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.39 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.30 sec) ch4_DIIS-TRS4.inp -7.995026750654183 OK ( 0.91 sec) cho_DIIS-TRS4.inp -22.137028020221511 OK ( 1.37 sec) C_TRS4.inp -5.308665068851267 OK ( 33.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-3 (117 of 259) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-excl-R (144 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641250149 OK ( 13.75 sec) Si_bulk8-2.inp -31.297821641265443 OK ( 13.32 sec) Si_bulk8-3.inp -31.297821641299304 OK ( 14.59 sec) Si_bulk8-4.inp -31.297821641250369 OK ( 14.30 sec) Si_bulk8-5.inp -31.297821642896867 OK ( 14.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-filtermat (122 of 259) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-3 (145 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797681 OK ( 6.52 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672597 OK ( 8.21 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209146 OK ( 9.03 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230289 OK ( 1.87 sec) Ar_neumann.inp -21.07453252008573 OK ( 21.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-1-2 (127 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-excl-G (146 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287984 OK ( 6.66 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 6.72 sec) CH3-BP-CAUCHY.inp -7.36936246287985 OK ( 6.75 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 7.33 sec) CH4-BP-MO_DIAG.inp -8.07859057522756 OK ( 4.14 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522756 OK ( 4.41 sec) CH4-BP-NONE.inp -8.07630758920439 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-2 (131 of 259) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-2 (147 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.18 sec) ch2o.inp -475.58698781898784 OK ( 0.12 sec) ch4.inp -180.05471494670994 OK ( 0.09 sec) ch4-restart.inp -180.05471494670999 OK ( 0.10 sec) h2o.inp -348.56201315272017 OK ( 0.31 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.39 sec) h2op.inp -325.35457974557704 OK ( 0.20 sec) hcn.inp -346.49686119222832 OK ( 0.09 sec) hf.inp -499.98506659307873 OK ( 0.28 sec) nh4.inp -256.98965446201646 OK ( 0.10 sec) st.inp -2068.33296097464518 OK ( 0.85 sec) ch4-ot.inp -180.05385433112997 OK ( 0.25 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 4.93 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.29 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.64 sec) c2h4_rm1.inp -306.76506723639000 OK ( 0.14 sec) h2op_2.inp -329.25843415610370 OK ( 0.89 sec) h2po4.inp -2630.34613336551729 OK ( 3.37 sec) geom.inp -5484.98115383718869 OK ( 4.86 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.28 sec) ch2o_pm6.inp -440.23051289700663 OK ( 0.18 sec) hcn_pm6.inp -314.52868313880873 OK ( 0.17 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.26 sec) hcl.inp -277.98253318495546 OK ( 0.21 sec) brcl.inp -421.70439235613463 OK ( 0.08 sec) sih_x.inp -96.26092844300445 OK ( 0.10 sec) sih_y.inp -96.26092844300446 OK ( 0.09 sec) tio.inp -349.24954119989445 OK ( 0.14 sec) tio_noheader.inp -349.24954119989445 OK ( 0.06 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.06 sec) h2o_gks.inp -312.50238362395925 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.19 sec) h2o_gks_e.inp -312.28506268668684 OK ( 1.01 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.52 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.61 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.52 sec) dimer_atprop.inp -697.08211512091339 OK ( 0.98 sec) h2o_vib.inp 1922.908930 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest (133 of 259) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lrigpw (148 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319585 OK ( 5.05 sec) CH3_B2PLYP_allelec.inp -39.834792818663708 OK ( 11.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-3 (137 of 259) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lrigpw-2 (149 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021458 OK ( 1.29 sec) extrap-2.inp -34.29743946995683 OK ( 1.48 sec) extrap-3.inp -34.29743946992096 OK ( 1.59 sec) extrap-4.inp -23.96820620699219 OK ( 1.50 sec) extrap-5.inp -34.29743946992065 OK ( 1.30 sec) extrap-6.inp -34.29743970376109 OK ( 1.53 sec) extrap-7.inp -24.76638357917987 OK ( 1.61 sec) extrap-8.inp -34.29743792263040 OK ( 1.18 sec) extrap-9.inp -34.29743942804883 OK ( 1.62 sec) extrap-10.inp -34.29743946992083 OK ( 1.45 sec) extrap-1-far.inp -34.03789069166162 OK ( 1.26 sec) extrap-2-far.inp -34.03789067208726 OK ( 1.21 sec) extrap-3-far.inp -34.03789067213896 OK ( 1.30 sec) extrap-4-far.inp -34.03789067210373 OK ( 1.26 sec) extrap-5-far.inp -34.03789067213893 OK ( 1.22 sec) extrap-6-far.inp -34.03789055570324 OK ( 1.25 sec) extrap-7-far.inp -34.03789064672605 OK ( 1.42 sec) extrap-8-far.inp -34.03789067213809 OK ( 1.21 sec) extrap-9-far.inp -34.03789088339536 OK ( 1.56 sec) extrap-10-far.inp -34.03789067213894 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-md-extrap (136 of 259) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-3 (150 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523588 OK ( 7.02 sec) CH3-BP-NONE_DM.inp -7.36784986947992 OK ( 6.19 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 7.39 sec) CH4-BP-NONE_DM.inp -8.07630758920457 OK ( 4.04 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 4.64 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 3.75 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-dm (135 of 259) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw-cubic (151 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 1.60 sec) H2-big-2.inp -27.808422055526435 OK ( 1.62 sec) H2-big-3.inp -27.808586398678514 OK ( 1.62 sec) H2-big-4.inp -27.808505168773515 OK ( 1.64 sec) H2-big-5.inp -18.233645147453299 OK ( 0.79 sec) H2-big-6.inp -18.233645147453299 OK ( 0.66 sec) H2-big-7.inp -27.808422055039291 OK ( 3.13 sec) H2-big-8.inp -27.808422055039291 OK ( 2.69 sec) H2-big-9.inp -27.808395635729635 OK ( 1.35 sec) H2-big-10.inp -27.861568665464461 OK ( 6.94 sec) H2-big-11.inp -27.861589869896942 OK ( 13.05 sec) H2-big-12.inp -27.808422055039291 OK ( 1.66 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.11 sec) H2-big-nimages.inp -27.808422055039305 OK ( 1.84 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.29 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.08 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-1 (134 of 259) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-1 (152 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 22.73 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042429 OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ps-implicit-2-3 (138 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-4 (153 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296428 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.12 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-excl-R (144 of 259) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-3 (154 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.16 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.64 sec) nh3-meta-ref.inp - OK ( 0.36 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.61 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.69 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.76 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.79 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.70 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.01 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.26 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.25 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.43 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.08 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.07 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.92 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.19 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.41 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.22 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.21 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.61 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.71 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.15 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.63 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.69 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.73 sec) nh3-meta-walks_2r.inp 0.146633526483E-01 OK ( 0.65 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424983 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-4 (141 of 259) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-4 (155 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-excl-G (146 of 259) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST (156 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.41 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.92 sec) dftd3_t6.inp -84.2986351038 OK ( 3.84 sec) dftd3_t7.inp -84.2986244998 OK ( 4.15 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.68 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.30 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.25 sec) dftd3_t11.inp -84.2986400085 OK ( 4.05 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.14 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.64 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.73 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.67 sec) argon-vdW-DF1.inp -85.04054534692294 OK ( 1.58 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.64 sec) argon-vdW-DF-cx.inp -84.54205188165936 OK ( 1.68 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.57 sec) argon-vdW-DF-optB88.inp -84.83650261177550 OK ( 2.66 sec) argon-vdW-DF-optPBE.inp -84.83934531956024 OK ( 2.61 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.45 sec) argon-vdW-DF-cx0p.inp -42.30331559084037 OK ( 19.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-2 (129 of 259) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST/libvori (157 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.22 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.37 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.71 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.20 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.29 sec) al2o3.inp -0.281494799779E+03 OK ( 0.92 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.56 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.48 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.40 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.48 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.54 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.26 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.31 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.25 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.02 sec) NaCl.inp -0.754271873807E+02 OK ( 0.53 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.49 sec) water_2_TS.inp -0.0007023080 OK ( 2.82 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.49 sec) argon.inp -0.0001787063 OK ( 2.46 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.35 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.29 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.05 sec) agpt.inp -0.292077327941E+01 OK ( 0.82 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-3 (142 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST/libbqb (158 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223419 OK ( 5.83 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401857 OK ( 2.68 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312675 OK ( 2.85 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702203 OK ( 6.06 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245509384 OK ( 2.21 sec) Li-hybrid-MCY3.inp -7.46323602712933 OK ( 8.60 sec) Ne-hybrid-MCY3.inp -128.86159937469267 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-3 (143 of 259) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-5-vib (159 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842997 OK ( 4.33 sec) H2O-meta.inp -17.16168353866054 OK ( 4.48 sec) H2O-meta_res0.inp -17.16173774136888 OK ( 1.81 sec) H2O-meta_res1.inp -17.16200759021131 OK ( 0.99 sec) H2O-meta_res2.inp -17.16019189141379 OK ( 2.67 sec) H2O-meta_res3.inp -17.16211383662704 OK ( 2.55 sec) H2O-tpss.inp -34.47564039700801 OK ( 2.50 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 2.34 sec) farming.inp - OK ( 4.44 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.08 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.27 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-2 (139 of 259) done in 39.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.30 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_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868821 OK ( 5.89 sec) Ru.inp -15.9518066199 OK ( 1.90 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.78 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 ( 0.05 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 ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046111 OK ( 0.24 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0618939423 OK ( 0.12 sec) slater_7.inp -2.8616551247 OK ( 0.64 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.22 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751145 OK ( 2.96 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798836 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-2 (147 of 259) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-stress (160 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-1 (161 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.75 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.74 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.30 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.57 sec) H2Om.inp -75.90112324269099 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-epr-1 (140 of 259) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-4 (162 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346193642586 OK ( 8.24 sec) H2O_B2PLYP.inp -76.294872753304503 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-double-hybrid-1 (152 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-2 (163 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137155 OK ( 1.13 sec) C4H10-qmmm-gauss-1.inp -27.99615935897854 OK ( 0.64 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.73 sec) C4H10-qmmm-gauss-3.inp -16.28646466174895 OK ( 1.37 sec) C4H10-qmmm-gauss-4.inp -14.20640099563090 OK ( 1.36 sec) C4H10-qmmm-gauss-5.inp -14.20640099563068 OK ( 1.43 sec) C4H10-qmmm-gauss-6.inp -14.20640099562980 OK ( 1.36 sec) C4H10-qmmm-gauss-7.inp -14.93841856837055 OK ( 1.39 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.73 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.87 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.05 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.91 sec) sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 1.80 sec) sio2-qmmm-gauss-2.inp -487.31898448595405 OK ( 1.73 sec) sio2-qmmm-gauss-3.inp -488.02714102071286 OK ( 0.99 sec) constr.inp -28.2314151411 OK ( 3.41 sec) C4H10-qmmm-gauss-12.inp -14.20640099562971 OK ( 1.26 sec) constr_hb_mm.inp -30.72831524249980 OK ( 2.43 sec) constr_hb_qm.inp -30.55019251858397 OK ( 2.42 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-3 (145 of 259) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-3 (164 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST/libvori test_01.inp - OK ( 11.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST/libvori (157 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-5 (165 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.06 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 ( 0.05 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 ( 0.09 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.27 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.22 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.02 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.17 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.11 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-3 (154 of 259) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462187 OK ( 9.38 sec) H2O_ADMM_MP2.inp -17.098151921335702 OK ( 13.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-4 (153 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-laplace-mp2 (166 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-1 (167 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.18 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.11 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.07 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.03 sec) c_24_Ni3Sn.inp - OK ( 0.04 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.26 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-2 (163 of 259) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rpa-cubic-scaling (168 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 4.51 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522755 OK ( 3.80 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 4.31 sec) CH4-BP-CAUCHY.inp -8.07859057522757 OK ( 3.83 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 4.59 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 4.53 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003722249 OK ( 4.41 sec) admm_dbcsr_thread_dist.inp -217.92579008806464 OK ( 10.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-3 (150 of 259) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-3 (169 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.22 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.21 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.32 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.67 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.11 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.30 sec) c_32_hausterite.inp - OK ( 0.16 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.09 sec) c_32_Si34.inp - OK ( 0.28 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.15 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.02 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 ( 0.34 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 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 ( 0.07 sec) c_7_PdAl.inp - OK ( 0.13 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-4 (162 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-2 (170 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.15 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.07 sec) wat_mode_sel_range.inp - OK ( 0.08 sec) wat_md_vib_init.inp 165.643771 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.45 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.40 sec) N3dye_vib_bfgs.inp 1503.828117 OK ( 3.21 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 1.24 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.33 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.35 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.26 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.02 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-5-vib (159 of 259) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-3 (171 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.01 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.02 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 ( 0.01 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 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 ( 0.03 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 ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.01 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-5 (165 of 259) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-2 (172 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-3 CO.inp -113.27555193628874 OK ( 2.94 sec) CO_xastpxhh.inp -103.60211898340951 OK ( 7.42 sec) CO_xastpval.inp -113.27555193676109 OK ( 0.73 sec) CO_xastpxhh_loclist.inp -89.94440214367171 OK ( 1.32 sec) CO_xes_core1homo0.inp -112.77416154443718 OK ( 3.61 sec) CO_xes_core0.5.inp -103.51266887220284 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-3 (164 of 259) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-3 (173 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664176 OK ( 1.85 sec) c8_broy.inp -43.77621008751314 OK ( 2.53 sec) c8_broy_gop.inp -44.22132785400952 OK ( 4.93 sec) c8_broy_gapw.inp -41.31719460954740 OK ( 3.71 sec) c8_broy_gapw_gop.inp -41.82739236900776 OK ( 7.68 sec) Ne_nlcc_md.inp -70.15254024270784 OK ( 4.26 sec) c8_broy_elpa.inp -43.77621008751326 OK ( 2.50 sec) Ne_GAPW_nlcc_md.inp -70.17028025545497 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-4 (155 of 259) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-15 (174 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284815 OK ( 9.28 sec) H2_tz2p_lri_diag.inp -1.05776908391387 OK ( 3.23 sec) H2_tz2p_lri_ot.inp -1.10263848157975 OK ( 3.09 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.81 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.52 sec) O2_debug_ints.inp - OK ( 3.57 sec) H2O_lri_stress.inp -17.14960221355803 OK ( 2.53 sec) H2O_lri_inv_autoselect.inp -17.14529622380569 OK ( 1.13 sec) H2O_lri_shg.inp -10.25090613732707 OK ( 1.44 sec) H2O_lri_molopt.inp -17.16069003293592 OK ( 11.11 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lrigpw (148 of 259) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-2 (175 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679339E+00 OK ( 12.22 sec) ch3.inp 2.83902801995E+01 OK ( 6.06 sec) ch4-admm.inp -7.10694857635E+00 OK ( 10.48 sec) h2o.inp 1.26297507149E+01 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-stress (160 of 259) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-2 (176 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST/libbqb test_01.inp - OK ( 34.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST/libbqb (158 of 259) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-2 (177 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.02 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.90 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.12 sec) c_10_hgraphite.inp - OK ( 0.04 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 ( 0.03 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.16 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.04 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.37 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.07 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sym-1 (167 of 259) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-nonscc (178 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600317007752 OK ( 10.47 sec) 2H2O_dpa_2.inp -34.38595421269419 OK ( 10.46 sec) 2H2O_dpa_3.inp -34.38555812134526 OK ( 11.48 sec) 2H2O_dpa_4.inp -34.32111663384148 OK ( 8.09 sec) 2H2O_dpa_5.inp -34.38555809506393 OK ( 14.78 sec) 2H2O_dpa_6.inp -34.32111658937669 OK ( 11.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lrigpw-2 (149 of 259) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-2 (179 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483160 OK ( 8.08 sec) RI_laplace_MP2_CH3.inp -7.261764758835333 OK ( 9.09 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493826 OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-laplace-mp2 (166 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-4 (180 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST test_01.inp - OK ( 5.69 sec) test_02.inp - OK ( 1.71 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.38 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.11 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.36 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.26 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.34 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.30 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_io_1.inp - OK ( 0.08 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.61 sec) test_eri_mme_accuracy.inp - OK ( 1.00 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.15 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.72 sec) test_eri_mme_performance.inp - OK ( 2.19 sec) test_minimax.inp - OK ( 0.53 sec) test_shg_integrals_01.inp - OK ( 1.60 sec) test_shg_integrals_02.inp - OK ( 0.76 sec) grid_ref_backend_ortho.inp -21.04944231395037 OK ( 0.67 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.69 sec) grid_ref_backend_nonortho.inp -18.04976254477507 OK ( 0.33 sec) grid_validate_nonortho.inp -18.04976254477506 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/LIBTEST (156 of 259) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-5 (181 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287984 OK ( 6.16 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287985 OK ( 5.83 sec) CH3-BP-NONE.inp -7.36784986947992 OK ( 6.08 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 7.07 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702661 OK ( 5.76 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349521 OK ( 7.79 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-admm-1 (161 of 259) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-shell-pol (182 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.47 sec) HeH-cdft-newton-fd1.inp -2.432124886421189 OK ( 5.46 sec) HeH-cdft-md-newton-1-1.inp -2.438122049174924 OK ( 2.87 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479521 OK ( 3.96 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479274 OK ( 3.98 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302369 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-3 (169 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-stress (183 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.01 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.59 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.00 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 0.93 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.00 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.47 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 0.93 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.47 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.49 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 1.84 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.78 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.83 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.89 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468627 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-2 (172 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hirshfeld (184 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.54 sec) HeH-cdft-newton-fd1backward.inp -2.80098998836784 OK ( 1.36 sec) HeH-cdft-newton-fd2.inp -2.71319338790910 OK ( 1.73 sec) HeH-cdft-newton-fd1central.inp -2.76357415869205 OK ( 1.58 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852651112292 OK ( 4.83 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516550 OK ( 1.06 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929776 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-2 (177 of 259) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-image (185 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.33 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.36 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.49 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.59 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.86 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.95 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.86 sec) ace_ala_nme_pm6_07.inp -67.527154487960615 OK ( 1.54 sec) ace_ala_nme_pm6_08.inp -67.527151744880939 OK ( 1.55 sec) ace_ala_nme_pm6_09.inp -67.527152436108508 OK ( 1.53 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.87 sec) ace_ala_nme_pm6_11.inp -67.527164777339976 OK ( 1.07 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.74 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.25 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.41 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-2 (176 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-4 (186 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581151 OK ( 2.72 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728355 OK ( 3.62 sec) CH3-hybrid-handh-lsd.inp -39.50416074421425 OK ( 3.29 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535619 OK ( 3.42 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303270 OK ( 3.22 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.36 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-2 (175 of 259) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-meta (187 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.23 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.13 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.11 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.28 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.05 sec) ethene.inp 0.300193181240E-02 OK ( 0.28 sec) butane.inp 0.465913117368E-01 OK ( 0.99 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.27 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.29 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.38 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.25 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.33 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.31 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.28 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.35 sec) h2po4.inp -0.793833783008E+01 OK ( 0.71 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.94 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.41 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.29 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-2 (170 of 259) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-2 (188 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.42 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.52 sec) H+.inp 0.016349647995117 OK ( 0.48 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632462 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.40 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.27 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.10 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.31 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.87 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.75 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.32 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.23 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.20 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.85 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-3 (171 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine-2 (189 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359821 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.14 sec) ch2o-r.inp -5.81373413468792 OK ( 0.13 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.08 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.69 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.61 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.42 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.55 sec) MoS.inp -2.99616182900092 OK ( 0.36 sec) n2.inp -4.86560729572791 OK ( 0.51 sec) s2.inp -4.83731808711857 OK ( 0.12 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.06 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.37 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.66 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.04 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.68 sec) si_kp2.inp - OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/DFTB/regtest-nonscc (178 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-1 (190 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137081899 OK ( 5.98 sec) si8_lsd_broy_wc_list.inp 992.1693045017 OK ( 6.09 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823064 OK ( 5.83 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.99 sec) c8_kerker.inp -44.11857062837742 OK ( 1.30 sec) c8_pmix.inp -43.56688833744246 OK ( 1.48 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-6-3 (173 of 259) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-1 (191 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.32 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.31 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.26 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.35 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.40 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.22 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.40 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452877E-02 OK ( 6.45 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 6.01 sec) mtd_test0_cuthill.inp -0.876148635025E-02 OK ( 6.09 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 5.79 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 6.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-15 (174 of 259) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/DFTB/regtest (192 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 4.92 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 4.87 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.29 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.33 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.30 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005371382 OK ( 6.22 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644229440 OK ( 5.53 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.22 sec) G0W0_OH_PBE.inp 11.80 OK ( 9.90 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.96 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gw-cubic (151 of 259) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/xTB/regtest (193 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-4 4ring1.inp -596.99320473237435 OK ( 2.03 sec) 4ring2.inp -596.99253703135366 OK ( 2.06 sec) 5ring1.inp -747.21035426294929 OK ( 1.75 sec) 5ring2.inp -747.21035426293497 OK ( 1.86 sec) 5ring3.inp -747.20965558443174 OK ( 1.99 sec) 6ring1.inp -896.90110401255129 OK ( 1.99 sec) 6ring2.inp -896.90118006227090 OK ( 2.12 sec) 6ring3.inp -896.90058084918110 OK ( 2.23 sec) 6ring4.inp -896.90057395771078 OK ( 2.06 sec) 6ring5.inp -896.90289451061528 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-4 (180 of 259) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-9 (194 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.36 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.29 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.74 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.15 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.74 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-5 (181 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-gapw (195 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.42 sec) htest_2.inp -17.14603641519601 OK ( 0.38 sec) htest_3.inp -17.14603641519601 OK ( 0.41 sec) htest_4.inp -17.14603641519600 OK ( 0.37 sec) htest_5.inp -17.14603641519600 OK ( 0.40 sec) htest_6.inp -17.14603641519600 OK ( 0.63 sec) htest_7.inp -17.13771713041177 OK ( 0.51 sec) htest_8.inp -17.13771713041177 OK ( 0.39 sec) htest_9.inp -17.13771713041177 OK ( 0.75 sec) hlsd_1.inp -16.81101156813313 OK ( 0.63 sec) hlsd_2.inp -16.81101156813313 OK ( 1.04 sec) hlsd_3.inp -16.81101156813313 OK ( 0.95 sec) hlsd_4.inp -16.81101156813313 OK ( 0.73 sec) hlsd_5.inp -16.81101156813313 OK ( 1.07 sec) hlsd_6.inp -16.80070757658131 OK ( 0.94 sec) hlsd_7.inp -16.80070757658131 OK ( 0.84 sec) hlsd_8.inp -16.80070757658131 OK ( 1.21 sec) hlsd_9.inp -16.80070757658132 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hirshfeld (184 of 259) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-1 (196 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.30 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 ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.11 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.30 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.46 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.27 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.69 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.63 sec) sod.inp 0.119421504330E+02 OK ( 0.19 sec) sod2.inp 0.119421504330E+02 OK ( 0.21 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.90 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.02 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.91 sec) H2O-ST_debug.inp 0.000001983411 OK ( 3.73 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.50 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.28 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.65 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.56 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-2 (179 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-4 (197 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669216 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.40 sec) h2o_ot_lwdn_1.inp -17.09607220197872 OK ( 0.32 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.43 sec) o2_ot_chol_1.inp -31.70785812512633 OK ( 0.58 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.60 sec) o2_ot_lwdn_1.inp -31.70373819277471 OK ( 0.36 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.56 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.20 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.21 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.26 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.17 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822944 OK ( 0.17 sec) no_ot_precond_3.inp -24.42342773822944 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846600653 OK ( 0.25 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.28 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.34 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398781545 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398781545 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine-2 (189 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-1 (198 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 4.28 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 4.63 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.07 sec) Cu-H2-qmmm-image-3.inp -1.11673069976321 OK ( 6.97 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-image (185 of 259) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-chi-1 (199 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.46 sec) H2-vib_tc.inp -5.75148845 OK ( 6.27 sec) H2O-2.inp -17.14619644944920 OK ( 0.84 sec) H2O-3.inp -17.14553123442888 OK ( 0.91 sec) H2O-4.inp -17.14677584577016 OK ( 0.96 sec) ZrO.inp -62.20520122490161 OK ( 0.67 sec) Ar-12.inp -21.04251999575884 OK ( 0.91 sec) Ar-13.inp -21.12624107439688 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-2-1 (190 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-14 (200 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 18.84 sec) acid_water_meta.inp -79.84585655597081 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-meta (187 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-10 (201 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494654 OK ( 12.16 sec) H2O-02.inp -17.157097357546643 OK ( 11.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-2 (188 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine (202 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.08 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.09 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.11 sec) epc_1.inp -4.07357205844602 OK ( 0.09 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 1.09 sec) fdeb_2.inp - OK ( 1.06 sec) fdeb_3.inp - OK ( 0.85 sec) fdeb_4.inp - OK ( 1.15 sec) fdeb_5.inp - OK ( 0.88 sec) fdeb_6.inp - OK ( 1.22 sec) fdeb_7.inp - OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/DFTB/regtest (192 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-1 (203 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260902 OK ( 3.16 sec) 2gly_IT-NEB-CV.inp -1.78745287526681 OK ( 5.30 sec) 2gly_IT-NEB-CV-res.inp -1.79824935503549 OK ( 1.58 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295010132 OK ( 8.09 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84516854905087 OK ( 7.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-4 (186 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest_2 (204 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.28 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.20 sec) wdimmc_scc.inp -5.76659939309739 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309739 OK ( 0.22 sec) epc_1.inp -5.77019903377017 OK ( 0.20 sec) epc_2.inp -5.77017237051011 OK ( 0.20 sec) epc_3.inp -5.77019903377017 OK ( 0.30 sec) epc_4.inp -5.77021119370205 OK ( 0.31 sec) fdeb_1.inp - OK ( 1.10 sec) fdeb_2.inp - OK ( 1.10 sec) fdeb_3.inp - OK ( 0.95 sec) fdeb_4.inp - OK ( 1.54 sec) fdeb_5.inp - OK ( 1.10 sec) fdeb_6.inp - OK ( 1.27 sec) fdeb_7.inp - OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/xTB/regtest (193 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-1 (205 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052114276 OK ( 3.18 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.33 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.14 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.14 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.38 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.30 sec) dftd3src1.inp -0.02610167828267 OK ( 5.44 sec) dftd3src2.inp -0.01190472610032 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dft-vdw-corr-1 (191 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-2 (206 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429003215 OK ( 18.66 sec) input_shell.inp -178.836492432565905 OK ( 18.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-shell-pol (182 of 259) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-2-erf (207 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.74 sec) HeH-cdft-secant.inp -2.43380161367001 OK ( 2.17 sec) HeH-cdft-broyden-bt1.inp -2.43247404298173 OK ( 3.56 sec) HeH-cdft-broyden-bt2.inp -2.43226496743141 OK ( 3.51 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891055 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-4-1 (196 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-md-lgvregion (208 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.96 sec) crys_per_qmmm_anal.inp -0.03306937253925 OK ( 2.24 sec) crys_per_qmmm_spln.inp -0.03306936689206 OK ( 2.31 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.17 sec) acn-qmmm-re.inp -14.78512402427955 OK ( 0.65 sec) acn-conn-1.inp -291.98859227623376 OK ( 2.43 sec) wat_nacl.inp -16.691503876245207 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-4 (197 of 259) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730759 OK ( 2.48 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.81 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 6.68 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-gapw (195 of 259) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-2-swave (209 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-8 (210 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.21 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.05 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.09 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.14 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.14 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.94 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.04 sec) argon.inp -0.211229963864E+00 OK ( 0.80 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.83 sec) water_1.inp 0.374760458659E-02 OK ( 1.08 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.10 sec) water_2.inp 0.268336530288E-02 OK ( 1.01 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-1-1 (198 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-2 (211 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.81 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.89 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.93 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.03 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.09 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.73 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.02 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 ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 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-2021-01-24_19-38-17/tests/Fist/regtest-14 (200 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-eda (212 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 1.80 sec) water-cdft-1.inp 7.980507208154 OK ( 0.42 sec) water-cdft-2.inp 7.980507208154 OK ( 0.41 sec) water-cdft-3.inp 7.980507208154 OK ( 0.44 sec) water-cdft-4.inp 7.980507208154 OK ( 0.39 sec) water-cdft-5.inp 7.980507208154 OK ( 0.38 sec) water-cdft-6.inp 7.980507208154 OK ( 0.43 sec) water-cdft-9.inp 9.993315307080 OK ( 4.98 sec) water-cdft-7.inp 7.895327942825 OK ( 0.37 sec) water-cdft-8.inp 7.980463707323 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-1 (203 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-gauss (213 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.72 sec) h2o_ot_refine_2.inp -17.09533893327906 OK ( 0.76 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.81 sec) h2o_ot_refine_diis_2.inp -17.13286784415033 OK ( 0.91 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 1.37 sec) o2_ot_refine_2.inp -31.29867256671337 OK ( 1.36 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 1.44 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 1.36 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.13 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine (202 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-3 (214 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.68 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.73 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.72 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.65 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.46 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.64 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.71 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.68 sec) Si_tersoff_qmmm.inp -3418.06809308968059 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/SE/regtest_2 (204 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-epr-2 (215 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.56 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.53 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 5.78 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-chi-1 (199 of 259) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-1-vib (216 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.15 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.24 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.63 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.70 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.68 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.64 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.46 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.47 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.49 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.23 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.77 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.78 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-10 (201 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-all-electron (217 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.13 sec) NO2-ROKS.inp -203.77833570926839 OK ( 2.40 sec) C-levelshift.inp -37.44694658478193 OK ( 1.28 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.22 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gapw-2 (206 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-1 (218 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566765 OK ( 17.24 sec) C2H4_GRRM.inp -13.92453880694764 OK ( 0.28 sec) h2o_GRRM.inp 1465.675518 OK ( 3.14 sec) C2H4_frozen_GRRM.inp -13.92453880694764 OK ( 0.32 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.32 sec) C2H4_SCINE.inp -13.13721155240734 OK ( 0.53 sec) h2o_SCINE.inp 1465.675518 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-gpw-9 (194 of 259) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FARMING/regtest-1 (219 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007010 OK ( 6.90 sec) Li.inp -7.442887463667535 OK ( 8.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mp2-1 (205 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-1 (220 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030229 OK ( 1.66 sec) langevin_regions-2.inp -34.29678091855064 OK ( 1.28 sec) langevin_regions-3.inp -34.28350497030227 OK ( 1.34 sec) langevin_regions-4.inp -34.28727330165424 OK ( 1.32 sec) langevin_regions-5.inp -34.36743843099160 OK ( 1.75 sec) langevin_regions-6.inp -34.36335813031015 OK ( 1.77 sec) langevin_regions-7.inp -34.37404120268249 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-md-lgvregion (208 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-9 (221 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.51 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.38 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.40 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.28 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.40 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.33 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.44 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.57 sec) HeH-cdft-5.inp 0.1451730892926 OK ( 0.83 sec) HeH-cdft-6.inp 0.1451730892928 OK ( 0.71 sec) HeH-cdft-7.inp 0.1451730892926 OK ( 0.73 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.29 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-2 (211 of 259) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine-3 (222 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/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 ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-gauss (213 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-11 (223 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861444 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229929 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178051 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093018 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 1.89 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 1.87 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 1.79 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-2-erf (207 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-as (224 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053351 OK ( 10.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-eda (212 of 259) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-1 (225 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744066 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733209 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716510 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601990 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 4.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-2-swave (209 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-13 (226 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.70 sec) farming-2.inp - OK ( 0.66 sec) farming-3.inp - OK ( 0.66 sec) farming-4.inp - OK ( 0.62 sec) farming-5.inp - OK ( 0.71 sec) farming-6.inp - OK ( 0.63 sec) farming-7.inp - OK ( 0.63 sec) farming-8.inp - OK ( 0.78 sec) farming-9.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FARMING/regtest-1 (219 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-3 (227 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.79 sec) G87_2.inp -0.145433971013E+01 OK ( 2.85 sec) G96.inp -0.136974966200E+01 OK ( 2.80 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.88 sec) water.inp -0.217671791223E-04 OK ( 0.98 sec) water_vel.inp 0.326955141887E-03 OK ( 0.94 sec) water_2.inp 0.210987116850E-02 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-8 (210 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-2 (228 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-9 (221 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-3-1 (229 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880724 OK ( 1.72 sec) wfn_ex2.inp -636.12635360968318 OK ( 1.64 sec) wfn_ex3.inp -636.12635356503381 OK ( 1.84 sec) wfn_ex4.inp -636.12635359100955 OK ( 1.93 sec) H2O-4.inp -636.04298707639396 OK ( 3.02 sec) LiH.inp 1.04528094398E+01 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-3 (214 of 259) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.13 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.27 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-epr-2 (215 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mom-1 (230 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.47 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.27 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-all-electron (217 of 259) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-1 (231 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-3 (232 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088581 OK ( 2.53 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104160 OK ( 2.57 sec) H2O-hybrid-pbe0.inp -76.31995335312673 OK ( 2.67 sec) H2O-hybrid-b3lyp.inp -76.37338940401857 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hybrid-1 (218 of 259) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/optimize_input/regtest-1 (233 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-11 (223 of 259) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-spin-spin-1 (234 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.45 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683765 OK ( 0.52 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232896 OK ( 0.72 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232895 OK ( 0.69 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.32 sec) h2o_ot_refine_4.inp -17.11857283464192 OK ( 0.27 sec) o2_ot_refine_3.inp -31.60858514413055 OK ( 0.44 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.43 sec) h2o_ot_precond_1.inp -16.05766867329449 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849783378 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-refine-3 (222 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-properties/resp (235 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.72 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/optimize_input/regtest-1 (233 of 259) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-2 (236 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.83 sec) He_pao_initguess_exp.inp -2.888972913350861 OK ( 0.55 sec) He_pao_initguess_fock.inp -2.888972913350861 OK ( 0.51 sec) He_pao_initguess_rotinv.inp -2.888972913350861 OK ( 0.54 sec) He_pao_initguess_gth.inp -2.888972913350861 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-pao-3 (232 of 259) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-1 (237 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.51 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.76 sec) H2-rtp.inp -0.90223968349592 OK ( 0.94 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.25 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.95 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rtp-1 (225 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-field (238 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 5.92 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-13 (226 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-3 (239 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775243 OK ( 1.27 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.22 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.21 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-1 (231 of 259) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-optbas (240 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.28 sec) 2gly_DIIS-NEB.inp -2.62726002522033 OK ( 1.08 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.88 sec) 2gly_DIIS-SD-2.inp -1.06490775790867 OK ( 1.10 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.36 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-2 (228 of 259) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-linearscaling (241 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 1.81 sec) be.inp -14.49107600944470 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-as (224 of 259) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SWARM/regtest-glbopt-1 (242 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316933E-02 OK ( 3.52 sec) LiH-stress-lda-uks.inp -5.41331233603E-02 OK ( 4.62 sec) LiH-stress-pbe-rks.inp 3.10592428844E-01 OK ( 5.21 sec) LiH-stress-pbe-uks.inp 1.15090744257E-01 OK ( 6.34 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.58 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 31.20 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490022E-01 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-stress (183 of 259) done in 65.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.86 sec) ch4-gapw-issc-2.inp 0.1124123675279343E+01 OK ( 0.87 sec) no-gapw-issc-1.inp 0.2411285287600278E+03 OK ( 1.01 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.39 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.78 sec) he-polar-1.inp 0.136258E+02 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-spin-spin-1 (234 of 259) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/TAMC/regtest (243 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.80 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.11 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-1 (220 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS (244 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-3 (245 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.32 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.13 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SE/regtest-3-1 (237 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lsroks (246 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.46 sec) HeH-cdft-state-1.inp 0.048406444534 OK ( 2.13 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 2.08 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572140 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-cdft-3-1 (229 of 259) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-field efield.inp - OK ( 0.14 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-field (238 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-lrigpw (247 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-2 (248 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.38 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.85 sec) no-gapw-nics.inp 0.165145E+05 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-3 (227 of 259) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.55 sec) CH3OH_periodic.inp 2.456029 OK ( 0.50 sec) graphite.inp -1.073313 OK ( 1.74 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.44 sec) graphite_REPEAT.inp 0.006058 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-properties/resp (235 of 259) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-fftw (249 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-libxc (250 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.85 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.82 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.94 sec) h2o_pbe_mom_s3.inp -16.81975343065713 OK ( 0.83 sec) h2o_pbe_t1.inp -16.96729857610820 OK ( 1.00 sec) h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 0.84 sec) h2o_pbe_mom_t3.inp -16.82720533371029 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-mom-1 (230 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sto (251 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.52 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.47 sec) vib-mixed.inp 2160.693948 OK ( 3.24 sec) dip-mixed.inp -17.248506334912996 OK ( 0.85 sec) vib-int-mixed.inp 2284.489403 OK ( 12.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ot-1-vib (216 of 259) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.28 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.20 sec) LJ10_mincrawl_1.inp -0.28422145E-01 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/SWARM/regtest-glbopt-1 (242 of 259) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-4 (253 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.04 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/ATOM/regtest-libxc (250 of 259) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-trustr (254 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.48 sec) w3-filter.inp -51.14051793253631 OK ( 1.14 sec) w3-filter-2.inp -78.30555080313481 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-linearscaling (241 of 259) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nlmo (255 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.84 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NEB/regtest-3 (245 of 259) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097292 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QMMM/QS/regtest-lrigpw (247 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-ri (256 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-gal19 (257 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983233 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-fftw (249 of 259) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NNP/regtest-1 (258 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lsroks O2.inp -31.43642997434300 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-lsroks (246 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-as-1 (259 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171455 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/Fist/regtest-gal19 (257 of 259) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-2 (248 of 259) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.17 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/FE/regtest-3 (239 of 259) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/TAMC/regtest dimer.inp -31.336010774595877 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/TAMC/regtest (243 of 259) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.44 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nmr-2 (236 of 259) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sto H2O_t1.inp -75.65968909943481 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-sto (251 of 259) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845325 OK ( 1.64 sec) opt-1.inp -.46916008E+03 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-optbas (240 of 259) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS C.inp -5.33863059845552 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS (244 of 259) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.80 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.73 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 0.63 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154349 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154274 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.51 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.51 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154345 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-dm-ls-scf-4 (253 of 259) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.68 sec) Si-nlmos.inp 118.5296581662 OK ( 7.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-nlmo (255 of 259) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720068 OK ( 7.45 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943462 OK ( 7.35 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943452 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 259) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596848 OK ( 5.48 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840162916 OK ( 5.28 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269155 OK ( 2.85 sec) Cubic_RPA_CH3.inp -7.414901056475187 OK ( 6.77 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952541 OK ( 4.84 sec) RPA_kpoints_H2O.inp -17.384612021186626 OK ( 32.15 sec) RPA_kpoints_H2O_batched.inp -17.384612021323630 OK ( 61.57 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519627 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-rpa-cubic-scaling (168 of 259) done in 130.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 9.40 sec) FHchain-dogleg.inp -99.282984855903962 OK ( 17.35 sec) water-ionic-md-cauchy.inp -33.942337065602736 OK ( 3.14 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 11.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-almo-trustr (254 of 259) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 4.67 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.17 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.38 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 25.53 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.33 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/NNP/regtest-1 (258 of 259) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359106 OK ( 2.52 sec) H2O-hfx-identity.inp -75.70775582877042 OK ( 2.42 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303462885 OK ( 9.92 sec) H2O-hybrid-b3lyp.inp -76.15358900494005 OK ( 0.81 sec) CH-hfx-ri-mo.inp -37.91967383839837 OK ( 0.59 sec) CH-hfx-ri-rho.inp -38.26006228356530 OK ( 4.82 sec) CH3-ADMM.inp -7.36918928538422 OK ( 3.63 sec) CH3-hfx-converged.inp -7.21317273074947 OK ( 12.85 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949187458 OK ( 19.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-hfx-ri (256 of 259) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 3.04 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.47 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 2.58 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.71 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 3.09 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.99 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.33 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.35 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 2.48 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.42 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 2.78 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 2.80 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 2.03 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.02 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 2.13 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.15 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 2.48 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.52 sec) h2o_gapw_2-2.inp -76.01197041050614 OK ( 2.84 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 2.86 sec) ch2_gapw_2-3.inp -38.91914381184231 OK ( 4.86 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 4.75 sec) ch2_gapw_pp_2-3.inp -6.51646227467136 OK ( 4.91 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 4.90 sec) ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 4.57 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/tests/QS/regtest-as-1 (259 of 259) done in 86.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_19-38-17 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=89.23, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=33.719399999999986, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=23.893199999999926, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.995999999999984, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.57800000000001, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.066000000000003, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3368 Total number of tests 3368 GREPME 0 0 3368 0 3368 X Summary: correct: 3368 / 3368; 15min Status: OK -------------------------------------------------------------------------- Regtest took 876.00 seconds. -------------------------------------------------------------------------- Sun Jan 24 19:52:52 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-01-24 19:52:53+00:00