StartDate: 2021-01-24 17:35:37+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-gcc9... success :-) Trying to pull image cp2k-gcc9... success :-) #################### Running Image cp2k-gcc9 #################### ========== 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 17:46:34 UTC 2021 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34 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 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 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 9.3.0-17ubuntu1~20.04) 9.3.0 Copyright (C) 2019 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_17-46-34/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 (0x00007fff955fa000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007efe4b299000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007efe4b28e000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007efe4b26b000) libfftw3.so.3 => /lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007efe4b065000) libfftw3_omp.so.3 => /lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007efe4b05c000) libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007efe48ecd000) libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007efe48cec000) libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007efe48a24000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007efe488d5000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007efe488a9000) libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007efe48867000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007efe4884a000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007efe48658000) /lib64/ld-linux-x86-64.so.2 (0x00007efe4f35b000) libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007efe4860e000) -------------------------------------------------------------------------- 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_17-46-34/test/UNIT/parallel_rng_types_unittest (1 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/test/UNIT/memory_utilities_unittest (2 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/test/UNIT/libcp2k_unittest (3 of 259) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/test/UNIT/grid_unittest (4 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-corr_dipm (5 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-gapw (6 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/UNIT/libcp2k_unittest (3 of 259) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rs-dhft (7 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sos-mp2-lr (8 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/UNIT/grid_unittest (4 of 259) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rpa-lr (9 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-lr (10 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-xastdp (11 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw2x (12 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-negf (13 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-negf-fft (14 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa-axk (15 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa-rse (16 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-hirshfeld (17 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-embed (18 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pod (19 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-1 (20 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 1.78 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.49 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.52 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.40 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.33 sec) HeH-cdft-3.inp 1.197176182562 OK ( 0.52 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-hirshfeld (17 of 259) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-2 (21 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144076 OK ( 5.88 sec) H2O-srLDAlrMP2.inp -14.953293495369525 OK ( 8.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rs-dhft (7 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-3 (22 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753306 OK ( 12.17 sec) Cubic_RPA_RSE_H2.inp -1.174785704100754 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa-rse (16 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-diag (23 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661858 OK ( 11.91 sec) H2O-sos-mp2-lr.inp -16.861066997407875 OK ( 10.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sos-mp2-lr (8 of 259) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-1 (24 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 5.13 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 21.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-corr_dipm (5 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-2 (25 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260471 OK ( 7.42 sec) H2O-mp2-gpw-lr.inp -16.964068900720932 OK ( 5.64 sec) H2O-ri-mp2-lr.inp -16.861821881789215 OK ( 8.51 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036549 OK ( 15.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-lr (10 of 259) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-3 (26 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556704 OK ( 9.47 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022142 OK ( 5.65 sec) H2O-rpa-axk-lr.inp -16.840956522833206 OK ( 17.41 sec) H2O-rpa-cubic-lr.inp -16.867724875646630 OK ( 11.07 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482757066 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rpa-lr (9 of 259) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-4 (27 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-negf li_chain.inp - OK ( 54.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-negf (13 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-5 (28 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 61.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-negf-fft (14 of 259) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-debug (29 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405791855 OK ( 33.69 sec) RPA_AXK_H2O_svd.inp -17.230359322892067 OK ( 33.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa-axk (15 of 259) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-strong (30 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.62 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 0.56 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 0.52 sec) H2O-32-xtb-ls-4.inp -92.315984055047494 OK ( 1.00 sec) H2O-32-xtb-ls-5.inp -92.315984900840107 OK ( 0.80 sec) H2O-32-xtb-ls-6.inp -92.315984055047494 OK ( 0.88 sec) H2O-32-xtb-ls-7.inp -92.315984880279288 OK ( 0.80 sec) H2O-32-xtb-ls-8.inp -92.315984903564370 OK ( 0.91 sec) H2O-xtb-tc2-1.inp -92.315984177511183 OK ( 0.83 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 1.00 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.33 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.63 sec) h2o_vib.inp 1465.675518 OK ( 3.77 sec) tmol.inp -41.908538858132431 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-4 (27 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-5 (31 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.76 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.77 sec) H2O-field.inp - OK ( 7.83 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.89 sec) HF-field.inp -5.62817044142138 OK ( 2.06 sec) HF-field-gopt.inp -5.66007154798050 OK ( 0.93 sec) HF-field-debug.inp - OK ( 11.87 sec) HF-dfilter-debug.inp - OK ( 6.38 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.75 sec) HF-dfield.inp -5.66099020966660 OK ( 0.89 sec) HF-dfield-debug.inp - OK ( 6.51 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.15 sec) HF-loc-field-gopt.inp -5.66976248345027 OK ( 1.16 sec) HF-loc-field-debug.inp - OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-2 (25 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Pimd/regtest-1 (32 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.28 sec) h2o_rtp.inp -5.76549019124211 OK ( 7.39 sec) h2o_emd.inp -5.76683221354591 OK ( 2.78 sec) si8_wan.inp -14.36403406802526 OK ( 2.36 sec) si_kp.inp -14.75266668155248 OK ( 4.58 sec) tmol.inp -41.90853885813247 OK ( 0.82 sec) ch2o.inp -7.84456570305608 OK ( 0.26 sec) ch2o_print.inp -7.84456570305608 OK ( 0.34 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.46 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.82 sec) ch2o_loc.inp -13.55045387785819 OK ( 1.38 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.90 sec) si_print.inp -14.75266668154375 OK ( 4.03 sec) si_band.inp -14.75266668154375 OK ( 3.38 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.36 sec) graphite-stm.inp -7.91352193418841 OK ( 5.50 sec) si_dos.inp -14.75266668154375 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-3 (26 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Pimd/regtest-2 (33 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102558 OK ( 0.94 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 1.98 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 3.51 sec) He2H-cdft-state-2a.inp 1.994632273710 OK ( 3.47 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 1.79 sec) He2H-mixed-cdft-1.inp -6.84813719603440 OK ( 1.64 sec) He2H-mixed-cdft-2.inp -7.90368524104744 OK ( 1.68 sec) He2H-mixed-cdft-3.inp -5.78009324695168 OK ( 1.08 sec) He2H-mixed-cdft-4.inp -6.73674733874934 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-5 (31 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-grad (34 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 9.20 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 9.91 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 8.96 sec) O2-HF-uks.inp 524.866496 OK ( 3.88 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 33.09 sec) Ne-pbc-shortrange.inp 905.355502 OK ( 3.87 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.05 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 11.21 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 13.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw2x (12 of 259) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-2 (35 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 46.24 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 43.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-3 (22 of 259) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-2 (36 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.44 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.43 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 6.75 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.48 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.51 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 1.05 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.19 sec) ch3br_atprop_nonbond.inp -11.78101985876919 OK ( 32.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-debug (29 of 259) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-2 (37 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 1.94 sec) He2-cdft-diag-1.inp -4.526329437291670 OK ( 2.47 sec) He2-cdft-diag-2.inp -4.526329530761020 OK ( 2.63 sec) He2-mixed-cdft-diag-1.inp 444.493157682012 OK ( 1.11 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.28 sec) He2-mixed-cdft-diag-3.inp 444.493471275989 OK ( 1.39 sec) He2-mixed-cdft-diag-5.inp 444.493471275989 OK ( 1.09 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.11 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 1.18 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112345668 OK ( 2.14 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417495740 OK ( 2.23 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790138170 OK ( 1.06 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520725 OK ( 15.30 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492845 OK ( 13.11 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075435953 OK ( 18.82 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550179488 OK ( 16.56 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401223 OK ( 7.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-diag (23 of 259) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-3 (38 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.27 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.37 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.21 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.88 sec) tmol.inp -41.90853885813247 OK ( 0.62 sec) h2.inp -1.03458111733093 OK ( 0.37 sec) h2_kab.inp -0.99816595710837 OK ( 0.40 sec) h2o-md.inp -185.14802701162751 OK ( 15.86 sec) h2o_str.inp -5.76547341028038 OK ( 4.70 sec) h2o-atprop.inp -185.16704903779581 OK ( 16.07 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.32 sec) si_geo.inp -14.55678348978412 OK ( 3.35 sec) si_kp.inp -14.75431646565682 OK ( 35.71 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-1 (24 of 259) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-p-efield (39 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715915 OK ( 13.25 sec) bn.inp -50.599959228811890 OK ( 19.97 sec) BNH2-sheet.inp -13.641848377424099 OK ( 12.86 sec) FH-chain.strong.inp -98.638850796748443 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-strong (30 of 259) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-stress (40 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 11.79 sec) h2o_polar.inp 0.164538039002E+02 OK ( 17.05 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.81 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 11.56 sec) h2o_gga.inp 0.163373158129E+02 OK ( 35.74 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 37.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-1 (20 of 259) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa (41 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918425 OK ( 7.82 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918423 OK ( 9.14 sec) CH3-BP-CAUCHY.inp -7.34857884918426 OK ( 9.98 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959377 OK ( 5.84 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 14.21 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 3.79 sec) O2-triplet-ADMMS.inp -31.32005439267988 OK ( 30.07 sec) MD-1.inp -8.05212222472221 OK ( 21.35 sec) H2-geo-ALL.inp -1.15560300364664 OK ( 15.10 sec) MD-2-ALL.inp -8.05318571796021 OK ( 16.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-gapw (6 of 259) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kg (42 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 15.58 sec) hellium-pbe-4A.inp -4.96152027219919 OK ( 33.01 sec) hellium-pbe-5A.inp -4.96149931110452 OK ( 25.97 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 17.17 sec) furane-pbe-4A.inp -80.83277823390672 OK ( 45.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pod (19 of 259) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ec (43 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.38 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.30 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.50 sec) H2O-B3LYP-full-restart.inp - OK ( 1.26 sec) CO-PBE0.inp 519.471902 OK ( 7.53 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 17.33 sec) H2O-32-ot_solver.inp 500.422869 OK ( 23.61 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.52 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.02 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.65 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 4.70 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.48 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 23.34 sec) CH3-PBE-uks.inp 265.243341 OK ( 22.30 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.85 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-xastdp (11 of 259) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-4 (44 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 36.21 sec) ice.inp -46.31849039724644 OK ( 12.16 sec) ice2.inp -46.30633640910418 OK ( 32.07 sec) Ru_geo.inp -7.01246011344300 OK ( 22.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/xTB/regtest-5 (28 of 259) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-8 (45 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331237986E+02 OK ( 43.15 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 40.05 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 17.76 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 51.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-debug-2 (21 of 259) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-3 (46 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 13.52 sec) ch2o_t2.inp 0.241502E+00 OK ( 19.35 sec) ch2o_t3.inp 0.182932E+00 OK ( 9.53 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-3 (38 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-3 (47 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545767038E-01 OK ( 6.53 sec) H2O_stress_numdiag_mme.inp 7.69448736324E-02 OK ( 11.54 sec) H2_stress_num.inp -3.92969741866E+00 OK ( 18.84 sec) H2_stress_num_mme.inp -1.10026731243E+00 OK ( 10.31 sec) CH3_stress_an.inp 1.66383001775E+01 OK ( 14.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-stress (40 of 259) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-5 (48 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 13.75 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110409 OK ( 16.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-3 (47 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx (49 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454515 OK ( 14.26 sec) H2O_grad_gpw.inp -16.990049412720403 OK ( 16.45 sec) H2_H2_no_freeHFX.inp -2.307711033963639 OK ( 9.46 sec) O2_dyn.inp -31.519148246527728 OK ( 9.86 sec) O2_dyn_mme.inp 0.50585576 OK ( 14.48 sec) CH_dyn_screen.inp -5.700371246970218 OK ( 11.46 sec) MOM_MP2_geoopt.inp -13.969021727794551 OK ( 11.82 sec) H2O_MD_mme.inp -17.056807611801215 OK ( 17.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-grad (34 of 259) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-2 (50 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153619 OK ( 1.61 sec) H2_H2O_ec.inp -18.464108628179225 OK ( 3.91 sec) H2_H2O_ecprim.inp -18.407102543305903 OK ( 2.72 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 11.03 sec) 2H2O_ecmao2.inp -34.502439004050011 OK ( 34.57 sec) H2O_ec.inp -17.262953794247291 OK ( 2.00 sec) HF_ec_dipole.inp -24.891706036834936 OK ( 5.89 sec) HF_ec_field.inp -24.890870603139032 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ec (43 of 259) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-7-1 (51 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385547457 OK ( 14.88 sec) H2O_H2_pbe_mp2.inp -18.317851247005045 OK ( 22.15 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815414 OK ( 8.77 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932375 OK ( 60.33 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711901 OK ( 8.13 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558172 OK ( 7.42 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 13.57 sec) H2O_H2_pbe_grid.inp -18.324624975505035 OK ( 15.69 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387274 OK ( 5.90 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378193 OK ( 5.87 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.42 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765306 OK ( 23.98 sec) H2O_H2_pbe_FAB.inp -18.382658543409519 OK ( 19.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-embed (18 of 259) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mom-2 (52 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375802 OK ( 8.88 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243646 OK ( 7.80 sec) RI_RPA_CH3.inp -7.415612316029153 OK ( 11.55 sec) RI_RPA_H2O_SYRK.inp -17.145691221375802 OK ( 8.60 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 3.42 sec) RI_RPA_H2O_minimax.inp -17.145691263471004 OK ( 7.88 sec) RI_RPA_H2O_PBE0.inp -17.122863632433308 OK ( 9.06 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055348 OK ( 11.05 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747107 OK ( 3.74 sec) RI_RPA_H2O_svd.inp -17.145632690184605 OK ( 7.43 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844709 OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-rpa (41 of 259) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw (53 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.12 sec) H2O-sl.inp -16.68704759379969 OK ( 1.80 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.32 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 1.88 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.29 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-rel (54 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kg H2_MD.inp -3.154884541834444 OK ( 13.04 sec) H2_MD-2.inp -3.154887406816360 OK ( 9.76 sec) H2_MD-3.inp -2.128219668105996 OK ( 6.75 sec) H2-libxc.inp -3.045353063882916 OK ( 0.60 sec) H2-libxc-ot.inp -3.045353063674075 OK ( 2.61 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 1.44 sec) geo-phase-1.inp -2.229629395633846 OK ( 14.47 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087444312 OK ( 0.77 sec) H2_KG-2.inp -3.226998193838952 OK ( 3.18 sec) H2_H2O-xcLC.inp -18.143825548681090 OK ( 1.42 sec) H2_H2O-xcLLP.inp -18.143534965542162 OK ( 1.47 sec) H2_H2O-xcPW86.inp -18.143043341041924 OK ( 1.36 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 1.40 sec) H2_H2O-xcT92.inp -18.143724635395202 OK ( 1.39 sec) H2_H2O_ks.inp -18.130229623675486 OK ( 4.42 sec) H2_H2O_lsks.inp -18.130225855669273 OK ( 3.63 sec) H2-none.inp -3.359680383904508 OK ( 1.77 sec) H2_H2O-vdW.inp -18.149003391709474 OK ( 1.25 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.10 sec) H2_H2O-kglri.inp -18.315743001460554 OK ( 7.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kg (42 of 259) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-qps (55 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 24.83 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 21.83 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 31.47 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 21.62 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 25.08 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 20.33 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 15.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-2 (37 of 259) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-1 (56 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328597 OK ( 1.48 sec) H2O_pao_exp.inp -17.202700832967729 OK ( 9.16 sec) H2O_pao_fock.inp -17.202700809208128 OK ( 20.15 sec) H2O_pao_rotinv.inp -17.202692126948833 OK ( 43.81 sec) H2O_pao_eq_prim.inp -17.202700829854223 OK ( 0.66 sec) H2O_pao_gth.inp -17.202684748190219 OK ( 17.40 sec) H2O_pao_exp_cluster.inp -17.202700830166592 OK ( 0.94 sec) H2O_pao_exp_cluster_sp.inp -17.202698918715306 OK ( 0.79 sec) H2O_pao_exp_sp.inp -17.202701040819949 OK ( 0.69 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.94 sec) H2O_pao_exp_hybrid.inp -17.202700830086552 OK ( 3.65 sec) H2O_pao_fock_hybrid.inp -17.202700806800927 OK ( 6.13 sec) H2O_pao_rotinv_hybrid.inp -17.202694081238377 OK ( 15.63 sec) H2O_pao_gth_hybrid.inp -17.202681595947006 OK ( 2.14 sec) H2O_ref2.inp -17.202822380855970 OK ( 1.46 sec) H2O_pao_rotinv_restart.inp -17.202811347223147 OK ( 1.43 sec) H2O_pao_check_grad.inp - OK ( 10.17 sec) H2O_pao_mixing.inp -17.204697953018155 OK ( 12.86 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-2 (36 of 259) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-1 (57 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860819 OK ( 2.73 sec) H2O-field-gopt-lsd.inp -16.84348812829909 OK ( 4.44 sec) H2O-field.inp -15.90320150373305 OK ( 0.64 sec) H2O-field-lsd.inp -15.92914916395198 OK ( 1.23 sec) HF-field.inp -24.70767796237142 OK ( 6.86 sec) HF-field-gopt.inp -24.70292863028936 OK ( 18.57 sec) HF-field-debug.inp - OK ( 29.81 sec) HF-dfilter-debug.inp - OK ( 14.36 sec) HF-dfield-gopt.inp -24.70417205608755 OK ( 12.12 sec) HF-dfield.inp -24.70404339826450 OK ( 5.84 sec) HF-dfield-debug.inp - OK ( 24.60 sec) HF-loc-field.inp -24.70412191165784 OK ( 6.82 sec) HF-loc-field-gopt.inp -24.72100063320903 OK ( 19.85 sec) HF-loc-field-debug.inp - OK ( 15.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-p-efield (39 of 259) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-3 (58 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564036 OK ( 3.66 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855223 OK ( 5.17 sec) evGW_H2O_PBE.inp -17.052437673854179 OK ( 6.36 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859589235 OK ( 7.63 sec) evGW_OH_PBE.inp -16.414920515697403 OK ( 8.97 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185051035 OK ( 4.52 sec) G0W0_H2O_PBE_periodic.inp -17.144843116440725 OK ( 10.22 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.31 sec) evGW_OH_PBE_svd.inp -16.452864482306950 OK ( 8.86 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671273453 OK ( 4.52 sec) scGW0_H2O_PBE.inp -17.118441200805204 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw (53 of 259) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-slab (59 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 4.22 sec) hcn_ts_r.inp 0.0841824084 OK ( 3.86 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.73 sec) hcn_ts_fix_e.inp -0.0641023912 OK ( 7.84 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.49 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.35 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.34 sec) hcn_md.inp -16.50121471895455 OK ( 5.26 sec) hcn_meta_coord.inp -16.65113632013828 OK ( 5.90 sec) hcn_meta_chaincoord.inp -16.64019903493705 OK ( 6.20 sec) hcn_meta_chaincoord_kind.inp -16.64019903493693 OK ( 6.33 sec) H2O_meta_pop.inp -17.15519744592999 OK ( 6.25 sec) H2O_meta_langevin.inp -17.16840560761768 OK ( 7.16 sec) Au13ico_mtd.inp -433.32355790139326 OK ( 16.04 sec) Au12_rmsd_AB_mtd.inp -397.79481882168915 OK ( 11.04 sec) Au12_rmsd_A_mtd.inp -397.77606915972433 OK ( 11.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-3 (46 of 259) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-pseudo (60 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 14.29 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 16.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-1 (56 of 259) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-scc (61 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rel h2o-1.inp -75.93975427734844 OK ( 5.37 sec) h2o-2.inp -75.93978939364072 OK ( 5.43 sec) h2o-3.inp -75.94409355424594 OK ( 17.87 sec) h2o-4.inp -75.95928403984743 OK ( 19.39 sec) h2o-5.inp -75.51398967206161 OK ( 18.29 sec) Hg_rel.inp -19596.66535592112268 OK ( 22.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rel (54 of 259) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-scc-2 (62 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.26 sec) H2O-6.inp -17.14603641519601 OK ( 0.66 sec) H2-geo-1.inp -0.58531808518380 OK ( 0.92 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.90 sec) H2-geo-3.inp -1.12364549811056 OK ( 2.18 sec) H2-geo-4.inp -1.09108573600832 OK ( 6.05 sec) H2-geo-5.inp -1.15154865139796 OK ( 14.26 sec) Cu.inp -64.51883502594868 OK ( 1.19 sec) H2O-debug-1.inp -8.12084591824403 OK ( 2.81 sec) H2O-debug-2.inp -16.00183627257295 OK ( 1.35 sec) H2O-debug-3.inp -15.74262975093200 OK ( 0.75 sec) H2O-debug-4.inp -15.74262975093199 OK ( 0.82 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 6.12 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.82 sec) H2O-debug-7.inp -34.01122049555191 OK ( 10.05 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.03 sec) test-pdb.inp -115.77996962551738 OK ( 2.88 sec) H2O+SC.inp - OK ( 1.86 sec) spin_restraint.inp -4.63868802468411 OK ( 2.51 sec) H2O-meta_g.inp -17.16168353866056 OK ( 4.20 sec) H2O-meta_hydro.inp -77.65379785768994 OK ( 5.16 sec) H2O-7.inp -17.14737299451037 OK ( 1.62 sec) H2O_wavelet_free.inp -16.59417144640765 OK ( 1.27 sec) H2O_wavelet_free2.inp -16.58217277110835 OK ( 1.43 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 1.08 sec) NO2-EFG-1.inp 0.2895206349757711E+00 OK ( 0.92 sec) H2O-8.inp -16.99998002341155 OK ( 1.18 sec) H2O-9.inp -17.16151288984313 OK ( 5.56 sec) H.inp -0.40345508311902 OK ( 0.88 sec) basis_none_1.inp -17.10569678759891 OK ( 12.78 sec) basis_none_2.inp -17.11076726695853 OK ( 10.61 sec) cell-1.inp -21.0495583581 OK ( 0.88 sec) cell-2.inp -21.0496558677 OK ( 0.80 sec) He3_multi_ddapc.inp -7.33496693781947 OK ( 1.38 sec) N.inp -9.66927782045864 OK ( 0.59 sec) N_notfixedMM.inp -9.66080047890016 OK ( 0.67 sec) h2o-otdiag.inp -17.09951347030746 OK ( 2.32 sec) h2o-diag.inp -16.10105776251674 OK ( 0.35 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 0.96 sec) h2o-otdiag-lsd.inp -12.43939517338416 OK ( 2.06 sec) H2O-extpot.inp -17.140002715568528 OK ( 5.38 sec) H-extpot.inp 0.367583149161672 OK ( 2.41 sec) H2O-analytic_vee.inp -17.165089831920156 OK ( 7.72 sec) H2O-read_cube.inp -17.165069594404898 OK ( 2.95 sec) 2H2O_meta_welltemp.inp -34.16302155139734 OK ( 2.92 sec) ND3_meta_welltemp.inp -11.80921591725138 OK ( 1.56 sec) H2O-gapw.inp -17.13880431623731 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-4 (44 of 259) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-debug (63 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.25 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.26 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.45 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-debug (63 of 259) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-3 (64 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-3 cc1.inp -45.38964266770495 OK ( 42.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-3 (58 of 259) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot (65 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 17.90 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505703 OK ( 18.41 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 24.36 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 30.33 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153640 OK ( 25.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mom-2 (52 of 259) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-1 (66 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.53 sec) si8_broy_stm.inp -30.92831595126383 OK ( 5.03 sec) si8_broy_wc.inp 1902.3467845008 OK ( 3.57 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 4.05 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 4.07 sec) si8_broy_dav_t300.inp -30.97124289409592 OK ( 5.86 sec) si8_broy_dav_t300_r.inp -31.06536104797009 OK ( 8.61 sec) si8_broy_dav_t5000_r.inp -31.15851464130098 OK ( 5.60 sec) si8_broy_dav_t300_lsd.inp -30.97300207097184 OK ( 10.83 sec) si8_broy_std_md.inp -31.06548770703436 OK ( 13.67 sec) si8_broy_dav_md.inp -31.07283550686628 OK ( 14.18 sec) si8_broy_davsparse_md.inp -31.06607603273993 OK ( 13.09 sec) si8_broy_ch.inp -30.95911274385508 OK ( 11.36 sec) mao_1.inp -34.30168601758526 OK ( 11.57 sec) mao_2.inp -34.30168601758524 OK ( 10.86 sec) mao_3.inp -34.30168601758528 OK ( 11.59 sec) mao_4.inp -16.76483187199721 OK ( 12.17 sec) mao_5.inp -17.15424637321081 OK ( 3.35 sec) local_energy.inp -34.30165995965518 OK ( 4.16 sec) local_stress.inp -31.06560242697203 OK ( 17.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-8 (45 of 259) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-1 (67 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 5.92 sec) si8_kerker.inp -31.15224294859110 OK ( 5.75 sec) si8_pulay.inp -31.16058546019718 OK ( 5.59 sec) si8_broy.inp -31.14863007620929 OK ( 5.34 sec) si8_pulay_md.inp -31.16148751713604 OK ( 20.44 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 10.68 sec) si8_pulay_reduce.inp -31.16058546019723 OK ( 5.55 sec) si8_pulay_restore.inp -31.16058546019671 OK ( 5.71 sec) si8_pulay_inverse.inp -31.16058546019693 OK ( 5.87 sec) si8_pulay_inv_dbcsr.inp -31.16058546019478 OK ( 5.83 sec) si8_pulay_off.inp -33.01431207828168 OK ( 5.78 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986716 OK ( 5.55 sec) si8_pulay_mocubes.inp -31.16058546019656 OK ( 5.12 sec) si7c_kerker_test4.inp -32.89092890929134 OK ( 5.96 sec) si7c_kerker_test4_nopmix.inp -32.96309487122828 OK ( 6.08 sec) si7c_pulay_gapw.inp -32.83710556026507 OK ( 8.29 sec) si7c_broy_gapw.inp -32.76991775845797 OK ( 9.28 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208412 OK ( 11.62 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738997 OK ( 2.02 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873950 OK ( 11.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-5 (48 of 259) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-3 (68 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 1.90 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 1.89 sec) H2O-hfx-3.inp -75.90339016479550 OK ( 1.82 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.19 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.00 sec) H2O_pw.inp -3.7204188635 OK ( 4.04 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.92 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.16 sec) 4H2O-disk.inp -301.75610704461849 OK ( 6.64 sec) 4H2O-mix-disk-ram.inp -301.75610704461866 OK ( 6.71 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461923 OK ( 16.20 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.59 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.22 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.44 sec) H2O-hfx-atprop.inp -16.95511512921456 OK ( 2.18 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.96 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 5.21 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 5.39 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.55 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx (49 of 259) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-3 (69 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.11 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.96 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.19 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.13 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.12 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.39 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.60 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.58 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.50 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.42 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.95 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.17 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.00 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.84 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.01 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.31 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.30 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.54 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.35 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.43 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.70 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.71 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.42 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.29 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.31 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.44 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.25 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.41 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.67 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.51 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.50 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.32 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.42 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.38 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.99 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.96 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.43 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.49 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.94 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.48 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.61 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.46 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.16 sec) UO2-4x4x4-core-shell-debug.inp 0.000013741105 OK ( 2.13 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.14 sec) UO2-4x4x4-autofit.inp -948.240950200406587 OK ( 1.44 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.37 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996470 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-7-1 (51 of 259) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-opt (70 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083895260 OK ( 9.56 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460370 OK ( 28.38 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.15 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 4.11 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 28.04 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257196 OK ( 36.44 sec) O2-triplett-ADMMS.inp -31.21968910713732 OK ( 6.73 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-qps (55 of 259) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-block (71 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 41.37 sec) Ar_2.inp -1055.79170847233286 OK ( 3.37 sec) Ar_3.inp -1055.30526447111333 OK ( 3.29 sec) Al_1_4.inp -8.27931596226237 OK ( 32.27 sec) H_sym.inp - OK ( 1.54 sec) cc1.inp -45.64761389790375 OK ( 34.47 sec) cc2.inp -46.03625569798418 OK ( 36.66 sec) C_bs.inp -11.26359819446581 OK ( 2.97 sec) C_band1.inp -45.08915810850813 OK ( 14.05 sec) C_band2.inp -45.08915810850813 OK ( 13.44 sec) C_band3.inp -45.08903830921253 OK ( 18.00 sec) ccn1.inp 12.8455 OK ( 10.14 sec) ccn2.inp 12.8456 OK ( 16.82 sec) ccn3.inp 3.7586 OK ( 6.10 sec) ccn4.inp 3.7586 OK ( 9.51 sec) cc2_lri.inp -55.63725191374849 OK ( 18.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-2 (35 of 259) done in 270.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ls-rtp (72 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 49.44 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 47.37 sec) w512_pint_nose.inp 9.5780711530210159 OK ( 2.87 sec) w512_pint_gle.inp -3.5646497002021520 OK ( 3.42 sec) w512_pint_pile.inp 3.1079980573534076 OK ( 5.38 sec) w512_pint_piglet.inp 218.99114652708732 OK ( 36.44 sec) w512_pint_qtb_fp0.inp 3.1097152626526210 OK ( 6.14 sec) w512_pint_qtb_fp1.inp 3.1102704018037981 OK ( 6.34 sec) w512_pint_qtb_fp1-1.restart 3.1548759203860115 OK ( 6.30 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.56 sec) he32_density.inp -2.1415575929544192E-005 OK ( 6.48 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 31.62 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.82 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 29.75 sec) water-in-helium-striding.inp 9.2149634888322535E-002 OK ( 29.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Pimd/regtest-2 (33 of 259) done in 296.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest-force-mixing (73 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 22.45 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 22.91 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 23.33 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 23.94 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 21.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-slab (59 of 259) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-xc (74 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.76 sec) H+.TI.inp 0.01842623370778 OK ( 0.80 sec) He2H-.inp -0.64219584509867 OK ( 0.52 sec) H+-bloechl.inp 0.01842328533415 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719020 OK ( 0.86 sec) He2H-bloechl.inp -0.33998448719725 OK ( 0.47 sec) H2O-bloechl.inp -17.15579833529088 OK ( 2.53 sec) H2O-bloechl-Spl.inp -17.15578542650813 OK ( 2.71 sec) H2O-bloechl-restraint.inp -17.14839328267357 OK ( 3.32 sec) CN.inp 0.751382 OK ( 0.49 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 2.91 sec) 2H2O_bsse.inp -0.000221 OK ( 1.40 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.88 sec) 3H2O_bsse.inp -1.271011 OK ( 2.76 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.11 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.83 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 1.13 sec) H2O-langevin-2.inp -17.14566019286753 OK ( 0.66 sec) H2O-ref-1.inp -17.14023455320292 OK ( 1.54 sec) H2O-ref-2.inp -17.14023455845743 OK ( 0.80 sec) H2O-ata.inp -17.14619644944920 OK ( 0.88 sec) CN-lowdin.inp 1.000000 OK ( 0.49 sec) H-ROKS.inp -0.47437344093798 OK ( 0.71 sec) N-ROKS.inp -9.72861898224375 OK ( 0.76 sec) O2-ROKS.inp -31.86289250218329 OK ( 2.76 sec) H+solv1.inp -0.10460403923658 OK ( 2.18 sec) H2O-solv.inp -14.76967241543182 OK ( 2.31 sec) H2O-solv2.inp -14.76967241543182 OK ( 2.33 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.67 sec) dynamics.inp -15.53408184310443 OK ( 0.39 sec) CH3OH.inp - OK ( 0.57 sec) rsgrid-dist-2.inp -17.15330028606848 OK ( 1.81 sec) rsgrid-dist-3.inp -16.47649111001198 OK ( 2.11 sec) dynamics-2.inp -17.19699427513607 OK ( 2.28 sec) ghost_overlap.inp -17.10554013359473 OK ( 1.69 sec) ghost_overlap_vdw.inp -17.10561530430211 OK ( 1.70 sec) NO2-mulliken.inp 1.000000 OK ( 2.48 sec) NO2-lowdin.inp 1.000000 OK ( 2.64 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.68 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242805 OK ( 5.43 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577837 OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-3 (64 of 259) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-wfn-fitting (75 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 32.69 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 21.70 sec) Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 12.01 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 13.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-1 (67 of 259) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt (76 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.81 sec) base2.inp -4.08611630192434 OK ( 3.58 sec) base3.inp -4.08519715577319 OK ( 7.03 sec) str1.inp -4.08612900850098 OK ( 8.12 sec) str2.inp -32.67544573650540 OK ( 46.23 sec) str3.inp -4.08521550626912 OK ( 42.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-scc-2 (62 of 259) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-stda (77 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.28 sec) h2o_pint_qs_nve.inp -17.137404051037020 OK ( 10.98 sec) h2o_pint_qs_nose.inp -17.129537082566653 OK ( 11.45 sec) h2o_pint_qs_nose_restart.inp -17.129536882619860 OK ( 10.99 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.28 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.24 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544192E-005 OK ( 56.41 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 53.78 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 54.03 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 52.58 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Pimd/regtest-1 (32 of 259) done in 341.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-libxc (78 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 0.70 sec) NO2_lsd.inp -41.80953286582678 OK ( 2.08 sec) Ar-2.inp -21.04944231395037 OK ( 0.64 sec) Ar-3.inp -21.04610871679218 OK ( 0.49 sec) H2O_tddfpt.inp - OK ( 3.29 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 7.40 sec) Ar-4.inp -21.02354170107168 OK ( 1.14 sec) Ar-5.inp -20.99356122927982 OK ( 0.55 sec) pyridine.inp -57.88808976772958 OK ( 1.58 sec) Ar-12.inp -20.98454527375588 OK ( 0.17 sec) Ar-6.inp -63.10192148105104 OK ( 0.55 sec) Ar-7.inp -63.10192148105124 OK ( 0.41 sec) Ar-8.inp -63.10192148105122 OK ( 0.53 sec) Ar-9.inp -63.29915444324045 OK ( 0.83 sec) Ar-10.inp -63.29916456439259 OK ( 0.66 sec) Ar-11.inp -63.29916456439262 OK ( 0.61 sec) Ar-13.inp -21.19887770475324 OK ( 1.46 sec) K2.inp -0.37652979317666 OK ( 1.38 sec) H2.inp -1.06345574964566 OK ( 0.44 sec) H2O-geoopt.inp -17.15265559026893 OK ( 1.69 sec) H2O-fixed.inp -17.15247383327696 OK ( 1.50 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.50 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.46 sec) H2-inpp.inp - OK ( 0.37 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.56 sec) core_pp_1.inp -17.06757316686467 OK ( 0.26 sec) core_pp_2.inp -16.52445511182569 OK ( 0.50 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.59 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.35 sec) H2O-none.inp -17.64549062000243 OK ( 0.27 sec) H2O-noheader.inp -17.64549062000243 OK ( 0.26 sec) h4.t1.inp -2.09271001057910 OK ( 0.41 sec) h4.t2.inp -1.16908577343932 OK ( 0.53 sec) h4.t3.inp -2.02728809228925 OK ( 0.50 sec) h4.t4.inp 2.20545334174380 OK ( 0.53 sec) h4.t5.inp -2.09271001057910 OK ( 0.39 sec) h2.t1.inp -1.13667556232085 OK ( 4.36 sec) h2.t2.inp -1.13667556232085 OK ( 4.45 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 19.55 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.69 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.76 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.80 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.83 sec) Ne_debug.inp -34.33457110264352 OK ( 2.79 sec) ghost_md.inp 0.00000000000000 OK ( 2.36 sec) hf.inp -19.51410572381615 OK ( 0.24 sec) He_PBE.inp -1.14398524502662 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-1 (66 of 259) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-2 (79 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228619 OK ( 11.31 sec) C-HF-q4-semi.inp 7.4532331228 OK ( 9.30 sec) C-rsPBE-q4-semi.inp 7.3738759612 OK ( 9.37 sec) C-rsPBE-q4-num.inp 7.3738759485 OK ( 3.23 sec) C-rsPBE-q4-num-herm.inp 7.3738759721 OK ( 2.57 sec) H-B3LYP-q1.inp 2.5428631912 OK ( 11.23 sec) O-B97-q6.inp 30.4819188081 OK ( 10.72 sec) O-PBE0-q6.inp 2055.4452527740 OK ( 22.36 sec) O_KG.inp 0.9385716532E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.37 sec) C_nlcc_3.inp 21.5253955039 OK ( 6.66 sec) C_nlcc_4.inp 1463.9147013347 OK ( 37.08 sec) upf1.inp -5.352864657647 OK ( 0.49 sec) upf2.inp -5.363886120382 OK ( 0.46 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.29 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.57 sec) C_grb2.inp -5.360945665362 OK ( 0.55 sec) Li_NLCC.inp 0.5527955347 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-pseudo (60 of 259) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-1 (80 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.42 sec) C2H4.inp -13.40449179131767 OK ( 2.30 sec) He2_ddapc_constraint.inp -5.12409717641065 OK ( 2.53 sec) He2_ddapc_constraint-2.inp -45.93914485672368 OK ( 2.58 sec) He2_ddapc_constraint-3.inp -6.83736408118489 OK ( 3.04 sec) He2_none.inp -5.14307655580264 OK ( 1.28 sec) He2_none_full_all.inp -5.14633419449001 OK ( 2.65 sec) He2_none_full_single.inp -5.14635296460517 OK ( 2.70 sec) He2_none_full_inverse.inp -5.14635321497274 OK ( 2.72 sec) He2_lumos.inp - OK ( 6.72 sec) H2O-geo-ot-evals.inp -16.79779859561350 OK ( 1.11 sec) H2O-geo-ot-mols.inp -33.56384349082496 OK ( 2.11 sec) H2O-geo-ot-pdos.inp -17.11010057083341 OK ( 4.07 sec) H2O-geo-pdos.inp -17.11090886162148 OK ( 3.81 sec) H2O-geo-pdos_comp.inp -17.11090886166319 OK ( 4.62 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 5.63 sec) H2O-geo-pdos_comp_list.inp -17.11090886166306 OK ( 4.89 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 3.74 sec) sic_ddapc_rt.inp -13.49756236388613 OK ( 1.50 sec) He2_ddapc_constraint-4.inp -5.11306984458360 OK ( 2.44 sec) H2-BECKE-MD.inp -1.22343353229861 OK ( 13.05 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115974 OK ( 6.68 sec) sic_energy.inp -16.68885651353137 OK ( 0.57 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.55 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.22 sec) He_a_xz.inp -2.79892418663802 OK ( 0.22 sec) He_a_yz.inp -2.79892418663802 OK ( 0.24 sec) He_a_xy.inp -2.79892418663802 OK ( 0.24 sec) He_a_x.inp -2.79892988624923 OK ( 0.25 sec) He_a_y.inp -2.79892988624923 OK ( 0.20 sec) He_a_z.inp -2.79892988624923 OK ( 0.24 sec) H2O-geo-dos-1.inp -17.11090886164508 OK ( 3.76 sec) H2O-geo-dos-2.inp -17.11090886164498 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot (65 of 259) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-2 (81 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418980 OK ( 13.07 sec) H2-block-02.inp -5.92585104418980 OK ( 12.20 sec) H2-block-03.inp -5.92585104418980 OK ( 12.37 sec) H2-block-04.inp -5.92585104418980 OK ( 12.24 sec) H2-block-05.inp -6.05772455352328 OK ( 3.41 sec) H2-block-06.inp -5.79943194410651 OK ( 26.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-block (71 of 259) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-12 (82 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 4.06 sec) wfn_mix_1.inp -16.04727317022456 OK ( 1.76 sec) wfn_mix_2.inp -17.19408422718476 OK ( 7.99 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.23 sec) wfn_mix_loc-1.inp -16.86459883778837 OK ( 3.47 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 7.00 sec) wfn_mix_loc_mark-1.inp -16.75084004876673 OK ( 2.28 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.61 sec) H2O-delta-01.inp -16.81088193411483 OK ( 14.88 sec) H2O-delta-02.inp -17.17819891050897 OK ( 7.12 sec) H2O-delta-03.inp -16.81088185881683 OK ( 13.94 sec) H2O-delta-04.inp -17.17819854564583 OK ( 7.37 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.18 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-3 (68 of 259) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lvlshift (83 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.48 sec) geo_opt_cg_2pnt.inp -35.282422123859817 OK ( 0.42 sec) geo_opt_cg_fit.inp -35.282422125840021 OK ( 1.00 sec) geo_opt_cg_gold.inp -35.282422125930836 OK ( 0.88 sec) geo_opt_lbfgs.inp -35.282422125160892 OK ( 0.34 sec) cell_opt_direct_bfgs.inp -35.644084205321533 OK ( 0.95 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340796 OK ( 0.92 sec) cell_opt_direct_cg_gold.inp -35.644084195146768 OK ( 2.86 sec) cell_opt_direct_lbfgs.inp -35.644084204262185 OK ( 0.49 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653699 OK ( 3.56 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166266360 OK ( 1.99 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937389 OK ( 4.09 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205207378 OK ( 3.23 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084182166637 OK ( 1.22 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.45 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242121 OK ( 0.59 sec) cs_geo_opt_cg_fit.inp -34.165775838192367 OK ( 1.29 sec) cs_geo_opt_cg_gold.inp -34.165775835825642 OK ( 1.28 sec) cs_geo_opt_lbfgs.inp -34.165775670048433 OK ( 0.25 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233448 OK ( 0.77 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.78 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578832 OK ( 2.15 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212128 OK ( 0.34 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.67 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395544189826 OK ( 1.08 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859424726 OK ( 1.93 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865758731 OK ( 1.80 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395836131181 OK ( 1.43 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266384 OK ( 0.49 sec) cell_sym_cubic.inp -129.122479137495020 OK ( 2.27 sec) cell_sym_hexagonal.inp -129.052065332274509 OK ( 2.81 sec) cell_sym_monoclinic.inp -129.286370339777704 OK ( 2.83 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702813122 OK ( 2.65 sec) cell_sym_none.inp -129.286370314176452 OK ( 2.94 sec) cell_sym_orthorhombic.inp -129.286369452708669 OK ( 2.67 sec) cell_sym_rhombohedral.inp -129.034371050820539 OK ( 2.03 sec) cell_sym_tetragonal_ab.inp -129.236924462237539 OK ( 2.51 sec) cell_sym_tetragonal_ac.inp -129.221951280116429 OK ( 2.48 sec) cell_sym_tetragonal_bc.inp -129.123186086825967 OK ( 2.36 sec) cell_sym_tetragonal.inp -129.236924433159004 OK ( 2.99 sec) cell_sym_triclinic.inp -129.286370345060448 OK ( 3.31 sec) cell_opt_constraint_none.inp -1210.562919201276600 OK ( 1.58 sec) cell_opt_constraint_xy.inp -1210.460826328579060 OK ( 1.53 sec) cell_opt_constraint_z.inp -1210.524637046957878 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-opt (70 of 259) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-plus_u (84 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903361 OK ( 6.55 sec) argon06.inp -85.18920856558573 OK ( 3.49 sec) argon07.inp -85.02497817793950 OK ( 8.74 sec) argon08.inp -85.02306261372533 OK ( 8.03 sec) argon09.inp -85.02787775598841 OK ( 4.39 sec) argon10.inp -85.02786470427139 OK ( 4.44 sec) argon11.inp -84.67837136855208 OK ( 8.23 sec) argon12.inp -84.67843111945282 OK ( 10.40 sec) argon13.inp -84.81673425610650 OK ( 5.77 sec) argon14.inp -84.69943317947232 OK ( 3.05 sec) argon-beef.inp -42.46387625350557 OK ( 13.33 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.49 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.64 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.80 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-3 (69 of 259) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-3 (85 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.25 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.34 sec) H+.inp 0.23499952945092 OK ( 0.65 sec) ch2o-4.inp -5.75087369849491 OK ( 0.33 sec) ch2o-5.inp -5.75463063389097 OK ( 1.10 sec) ch2o.inp -5.75087391751537 OK ( 0.14 sec) ch2o-r.inp -5.75087391754637 OK ( 0.08 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134771 OK ( 2.91 sec) h2o-2.inp -130.54671457542986 OK ( 2.44 sec) h2o-3.inp -130.53135445145836 OK ( 2.65 sec) h2o-4.inp -130.55701202522673 OK ( 3.28 sec) h2o.inp -130.41378131485675 OK ( 1.50 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.94 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.15 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 ( 0.13 sec) h2o-5.inp -130.55701160134771 OK ( 3.56 sec) test-lsd.inp -5.75878702495212 OK ( 0.69 sec) fa_atprop.inp -5.75463073188988 OK ( 0.28 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129305 OK ( 9.74 sec) h2o_md.inp -130.43511524968491 OK ( 6.40 sec) h2o_emd.inp -4.06522754234820 OK ( 2.44 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.85 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.39 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.88 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.96 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.76 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.94 sec) h2o_disp3.inp -130.76542984866683 OK ( 7.33 sec) h2o-6.inp -131.25337252595796 OK ( 7.41 sec) h2o-7.inp -131.26536755467669 OK ( 9.65 sec) h2o-atprop1.inp -130.77763634728407 OK ( 11.09 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.50 sec) h2o-atprop3.inp -131.33465894123020 OK ( 7.93 sec) c_kp1.inp -13.76936383448729 OK ( 9.84 sec) c_kp2.inp -13.76786043591554 OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-scc (61 of 259) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-4 (86 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.13 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.18 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 5.43 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 5.32 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.33 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.58 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.39 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.61 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.62 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.36 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.48 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt (76 of 259) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-1 (87 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055963 OK ( 4.04 sec) H2O-ls-emd-ewindow.inp 0.05293807927569 OK ( 3.07 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 1.58 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.77 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.44 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.70 sec) H2O-ls-emd-scf-restart.inp -17.08906866055963 OK ( 1.07 sec) H2O-ls-emd-mcweeny.inp -17.08906866055965 OK ( 3.30 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336582 OK ( 1.13 sec) emd-KG.inp -18.11820168769542 OK ( 2.72 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.87 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.90 sec) H2O-ls-emd-mixing.inp -17.08894042536807 OK ( 6.29 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 60.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ls-rtp (72 of 259) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw-ic-model (88 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-almo-md (89 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 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 -128.836041444427 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195051 OK ( 12.11 sec) 3H2_PBE.inp -0.79527067237614 OK ( 22.97 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 13.50 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 21.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-xc (74 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-1 (90 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-1 c_1.inp -45.10384660417699 OK ( 13.12 sec) c_2.inp -45.68042106170510 OK ( 20.95 sec) c_3.inp -45.66762356227653 OK ( 14.81 sec) c_4.inp -45.66762356227653 OK ( 14.55 sec) c_5.inp -46.02680478900001 OK ( 8.74 sec) c_6.inp -45.65758013574234 OK ( 9.26 sec) c_gapw.inp -302.06260708591560 OK ( 17.53 sec) c_gapwxc.inp -45.66746891470731 OK ( 16.10 sec) cn_1.inp -49.27303752713338 OK ( 21.36 sec) c_dos.inp -45.65699752126596 OK ( 72.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kp-1 (57 of 259) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-mp2 (91 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 6.02 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 15.38 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.58 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.43 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.26 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.64 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.51 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.74 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.75 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.59 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.91 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.64 sec) water_xTB.inp 0.185374E+00 OK ( 10.57 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-tddfpt-stda (77 of 259) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-2 (92 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887044 OK ( 28.04 sec) H2O_mixed_periodic_planar.inp -17.23057683721702 OK ( 29.38 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 16.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-2 (79 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nonortho (93 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 96.37 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest-force-mixing (73 of 259) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-4 (94 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314649 OK ( 0.30 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 5.88 sec) H2O-qmmm-gauss-2.inp -16.86188849952111 OK ( 0.92 sec) H2O-qmmm-gauss-3.inp -16.83342020737270 OK ( 0.98 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.96 sec) H2O-qmmm-gauss-5.inp -16.86188849951905 OK ( 0.78 sec) H2O-qmmm-gauss-6.inp -16.78375982393567 OK ( 0.94 sec) H2O-qmmm-gauss-7.inp -16.89896479548629 OK ( 0.71 sec) H2O-qmmm-gauss-8.inp -16.87501328403037 OK ( 0.90 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.67 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 0.55 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.22 sec) H2O-qmmm-gauss-12.inp -16.85836829399464 OK ( 1.06 sec) H2O-qmmm-gauss-13.inp -16.67363982385215 OK ( 1.66 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.39 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.80 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.70 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.61 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.57 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.68 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.51 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 16.88 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357935 OK ( 25.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-1 (80 of 259) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest (95 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.34 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.27 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.28 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 1.17 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.38 sec) acn-3.inp - OK ( 1.08 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.21 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.22 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.18 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.77 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.49 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.82 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 1.17 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.37 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.13 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.43 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.47 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.44 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.40 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.28 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.59 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.55 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.64 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.50 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.62 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.11 sec) interface.inp -0.582242994901E+00 OK ( 0.08 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.77 sec) mfi_geo2.inp 0.0119785072 OK ( 1.44 sec) mfi_geo3.inp 0.0000039863 OK ( 1.93 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.01 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.05 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.98 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.84 sec) argon_opt_cell.inp -0.1961397921 OK ( 8.36 sec) argon_opt_cell_ks.inp -0.1951726183 OK ( 6.54 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.33 sec) Si_tersoff.inp -4.9278652447 OK ( 2.57 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.56 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.55 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 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 ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-12 (82 of 259) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-7-2 (96 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071332 OK ( 11.16 sec) CH3-PBE0.inp -7.36936246287982 OK ( 8.24 sec) CH3-PBE0_TC.inp -7.35880126707158 OK ( 21.68 sec) CH4-HSE06.inp -8.07752172778835 OK ( 8.36 sec) CH4-HSE06_2.inp -8.07752172778836 OK ( 8.24 sec) CH4-HSE06_TC_2.inp -8.07752172778836 OK ( 13.07 sec) CH4-rsLDA.inp -8.07876568953362 OK ( 9.48 sec) CH4-PBE0.inp -8.07859057522804 OK ( 6.52 sec) CH4-PBE0_TC.inp -8.06493647354352 OK ( 13.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-wfn-fitting (75 of 259) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-uks-1 (97 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.11 sec) H2O-rks-otcg.inp 0.00810424620919 OK ( 2.73 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 2.49 sec) H2O-uks-otcg.inp 0.00708256744991 OK ( 3.90 sec) H2O-rks-diag-mulliken.inp 0.04016461164770 OK ( 2.39 sec) H2O-rks-otcg-mulliken.inp 0.04016161476782 OK ( 3.41 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.47 sec) H2O-uks-otcg-mulliken.inp 0.04340807277478 OK ( 3.91 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.98 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.29 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.36 sec) H2O-uks-otcg-lowdin.inp 0.03279099850828 OK ( 1.66 sec) H2O-rks-u_ramping.inp 0.04016157905605 OK ( 6.55 sec) H2O-uks-u_ramping.inp 0.04016672558307 OK ( 10.72 sec) H2O-rks-u_ramping_reset.inp 0.04016030370317 OK ( 8.90 sec) H2O-uks-u_ramping_reset.inp 0.04016518518059 OK ( 14.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-plus_u (84 of 259) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-periodic (98 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 9.92 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.51 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 9.57 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.17 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 8.77 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.06 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 9.30 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lvlshift (83 of 259) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-4 (99 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 4.97 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826016 OK ( 4.53 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542260 OK ( 4.17 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826017 OK ( 4.18 sec) MD-1.inp -8.09070010053871 OK ( 16.94 sec) MD-2_OT.inp -8.08815690682747 OK ( 16.88 sec) MD-2_no_OT.inp -8.08817594705231 OK ( 17.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-4 (86 of 259) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw (100 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-1 Ac.inp -24338.791030113993 OK ( 0.08 sec) Ag.inp -5315.691187428822 OK ( 0.42 sec) Al.inp -242.815232497785 OK ( 0.29 sec) Am.inp -30427.792798441773 OK ( 0.51 sec) Ar.inp -526.694446799818 OK ( 0.31 sec) As.inp -2260.822276847676 OK ( 0.41 sec) At.inp -21838.167125322670 OK ( 0.13 sec) Au.inp -19017.203789898143 OK ( 0.17 sec) Ba.inp -8135.267022793042 OK ( 0.24 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252453 OK ( 0.68 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137129 OK ( 0.25 sec) Br.inp -2573.230344502088 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.09 sec) Cd.inp -4755.162250522545 OK ( 0.03 sec) Ce.inp -7580.953295739567 OK ( 0.21 sec) Cf.inp -32945.088998310617 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.30 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855059 OK ( 0.16 sec) Co.inp -1380.064008932945 OK ( 0.22 sec) Cr.inp -1048.280115347608 OK ( 0.23 sec) Cs.inp -7783.852858866959 OK ( 0.35 sec) Cu.inp -1660.947580362258 OK ( 0.38 sec) Dy.inp -12424.359254432278 OK ( 0.36 sec) Er.inp -13365.376348109545 OK ( 0.26 sec) Es.inp -28975.418149043027 OK ( 0.02 sec) Eu.inp -11038.900942216118 OK ( 0.34 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344725 OK ( 0.35 sec) Fr.inp -24256.533496930089 OK ( 0.26 sec) Ga.inp -141.305136524845 OK ( 0.11 sec) Gd.inp -10382.687670791547 OK ( 0.23 sec) Ge.inp -2076.605271023543 OK ( 0.51 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084753 OK ( 0.15 sec) Hg.inp -18489.969415112238 OK ( 0.61 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656373 OK ( 0.27 sec) I.inp -6277.337937891356 OK ( 0.03 sec) In.inp -5742.002592064516 OK ( 0.33 sec) Ir.inp -16809.392853649304 OK ( 0.48 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503370 OK ( 0.11 sec) La.inp -8907.178393448123 OK ( 0.20 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558659 OK ( 0.19 sec) Lu.inp -13847.754838319976 OK ( 0.13 sec) Md.inp -32034.920390459163 OK ( 0.18 sec) Mg.inp -199.838235999810 OK ( 0.05 sec) Mn.inp -1148.426745992359 OK ( 0.22 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 0.58 sec) Nb.inp -3788.706944734596 OK ( 0.23 sec) Nd.inp -9285.360557295489 OK ( 0.58 sec) Ne.inp -128.741292431383 OK ( 0.46 sec) Ni.inp -1507.584369129009 OK ( 0.43 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846919 OK ( 0.21 sec) Np.inp -26324.227023421849 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.15 sec) Os.inp -16293.593739778880 OK ( 0.25 sec) Pa.inp -25009.637645804243 OK ( 0.28 sec) Pb.inp -19523.620036653563 OK ( 0.39 sec) Pd.inp -4937.941493761912 OK ( 0.49 sec) P.inp -341.025422074613 OK ( 0.76 sec) Pm.inp -9651.249736044900 OK ( 0.38 sec) Po.inp -20670.502303047484 OK ( 0.29 sec) Pr.inp -8895.969300207924 OK ( 0.17 sec) Pt.inp -16995.855824396458 OK ( 0.14 sec) Pu.inp -27028.459891878883 OK ( 0.53 sec) Ra.inp -14723.104398983767 OK ( 0.10 sec) Rb.inp -2936.319637163685 OK ( 0.41 sec) Re.inp -15779.783125021479 OK ( 0.15 sec) Rh.inp -4682.991529519684 OK ( 0.10 sec) Rn.inp -21819.776384259389 OK ( 0.53 sec) Ru.inp -4438.882360361489 OK ( 0.22 sec) Sb.inp -6310.230407621424 OK ( 0.20 sec) Sc.inp -758.665287388328 OK ( 0.16 sec) Se.inp -2401.120959563853 OK ( 0.30 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681922 OK ( 0.25 sec) Sm.inp -10038.122558654832 OK ( 0.45 sec) Sn.inp -6019.814831869664 OK ( 0.29 sec) Sr.inp -3129.388218546489 OK ( 0.18 sec) Ta.inp -14795.474901677384 OK ( 0.29 sec) Tb.inp -11229.649115708378 OK ( 0.16 sec) Tc.inp -4206.714144398871 OK ( 0.10 sec) Te.inp -6614.277191170415 OK ( 0.36 sec) Th.inp -24362.665311389988 OK ( 0.36 sec) Ti.inp -849.069869775765 OK ( 0.28 sec) Tl.inp -18964.980392422633 OK ( 0.14 sec) Tm.inp -12943.673231341249 OK ( 0.44 sec) U.inp -25598.130377186088 OK ( 0.70 sec) V.inp -941.660675122608 OK ( 0.06 sec) W.inp -15283.018032218446 OK ( 0.23 sec) Xe.inp -5307.534782330837 OK ( 0.20 sec) Yb.inp -13395.794054369184 OK ( 0.16 sec) Y.inp -3333.557345854177 OK ( 0.13 sec) Zn.inp -1699.535304184782 OK ( 0.18 sec) Zr.inp -3536.662607697572 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-1 (87 of 259) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-6 (101 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 19.23 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 18.69 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272432 OK ( 19.02 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783198 OK ( 18.86 sec) si8_lsd_broy_stm.inp -30.92831595126386 OK ( 8.19 sec) si8_lsd_broy_wc_ene.inp 1440.4655686191 OK ( 6.23 sec) si8_lsd_broy_wc.inp 2032.3788464242 OK ( 6.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-2 (81 of 259) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-1 (102 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581153 OK ( 4.67 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 4.18 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 3.37 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 7.83 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581152 OK ( 3.54 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715239 OK ( 4.25 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 6.88 sec) H2O-tpssx_libxc.inp -33.88300963208438 OK ( 3.13 sec) diamond_br89_libxc_uks.inp -11.06581614908316 OK ( 37.31 sec) diamond_br89_libxc.inp -11.06581614908315 OK ( 19.12 sec) H2O-tpss_lsd.inp -34.34060245665610 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-libxc (78 of 259) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-2-2 (103 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012311 OK ( 18.48 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 15.95 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 2.74 sec) Ar_spatial_dep_dielec.inp -33.08869360711059 OK ( 11.53 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 35.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-3 (85 of 259) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-1 (104 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 1.11 sec) H2_pao_exp.inp -1.160920889695268 OK ( 11.36 sec) H2_pao_fock.inp -1.160920879097964 OK ( 10.87 sec) H2_pao_rotinv.inp -1.160920882476121 OK ( 3.43 sec) H2_pao_gth.inp -1.160920853931906 OK ( 7.16 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.72 sec) H2_pao_exp_checkgrad.inp - OK ( 1.69 sec) H2_pao_fock_checkgrad.inp - OK ( 3.12 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.10 sec) H2_pao_gth_checkgrad.inp - OK ( 6.09 sec) H2_pao_fock_checkforces.inp - OK ( 3.74 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.68 sec) H2O_hybrid_ML.inp -17.187378917536101 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-1 (90 of 259) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-1 (105 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361477 OK ( 14.46 sec) almo-md-full-x-then-scf.inp -136.986095054992091 OK ( 22.47 sec) almo-md-no-aspc.inp -136.473484272127706 OK ( 7.95 sec) xalmo-scf-md.inp -136.705599283542767 OK ( 14.79 sec) almo-md.inp -136.622582484208522 OK ( 8.64 sec) almo-md-wannier.inp -136.473478973445395 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-md (89 of 259) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-4 (106 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877219 OK ( 11.24 sec) RI_MP2_H2O_MME.inp -17.054236987687048 OK ( 3.38 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839598 OK ( 7.96 sec) RI_MP2_CH3.inp -7.284101370683208 OK ( 5.46 sec) opt_basis_O_ext_init.inp -0.09704622632500 OK ( 8.30 sec) opt_basis_O_auto_gen.inp -0.09700205500107 OK ( 10.03 sec) opt_basis_O_num_func.inp -0.09706565288149 OK ( 9.20 sec) RI_MP2_CH3_auto.inp -7.283986189880475 OK ( 5.51 sec) RI_MP2_H2O_svd.inp -17.049450979836436 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-mp2 (91 of 259) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kind (107 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nonortho graphite.inp -0.195249325139E+02 OK ( 1.35 sec) graphite2.inp -0.197272966936E+02 OK ( 1.50 sec) graphite3.inp -0.195249325145E+02 OK ( 1.53 sec) graphite-stm.inp - OK ( 12.90 sec) graphite-lumo.inp -15.517030 OK ( 2.85 sec) graph_b111.inp 2.15956187930E+01 OK ( 18.50 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 24.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nonortho (93 of 259) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-polar (108 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420345 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.52 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310796 OK ( 0.44 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672472 OK ( 0.46 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934976 OK ( 0.59 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410303 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.42 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735339 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106261 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 0.54 sec) UO2-switch2binary_restart-1.inp -77.426302152734976 OK ( 0.51 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.49 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520681 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 0.87 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.27 sec) UO2-2x2x2-genpot_units.inp -77.461096432231329 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232638 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309699 OK ( 0.77 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.55 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219625 OK ( 0.84 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.48 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.84 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 2.51 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455218 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.43 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.43 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.28 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070893 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845270 OK ( 0.74 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851352 OK ( 0.29 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854905 OK ( 0.26 sec) UO2-4x4x4-fixd.inp -619.588154772229586 OK ( 0.75 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.27 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.24 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.39 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-7-2 (96 of 259) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-5 (109 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.98 sec) CH4-PBE0_TC.inp -7.94392207394985 OK ( 5.50 sec) CH3-PBE0_TC.inp -7.34351803811809 OK ( 6.39 sec) CH3-PBE0_TC_LRC.inp -7.35848767039030 OK ( 10.46 sec) CH4-PBE0_TC_LRC.inp -7.96099821193436 OK ( 7.91 sec) farming-1.inp - OK ( 11.88 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853506 OK ( 1.59 sec) Ne-periodic-shortrange.inp -772.98184640121065 OK ( 9.79 sec) wB97X-V.inp -1.11098988553848 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-4 (99 of 259) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-1 (110 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488248901 OK ( 2.72 sec) ZrF2-PM6.inp -986.05934590946038 OK ( 0.56 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 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 ( 0.16 sec) FeC.inp -545.05816363206486 OK ( 0.18 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.22 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.26 sec) FeH_8cat.inp -46.77363824958211 OK ( 0.15 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968347536 OK ( 2.36 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.76 sec) CH3Cl2.inp -675.24590158166950 OK ( 1.33 sec) c2h5cl.inp -567.95662868872796 OK ( 11.10 sec) sio2.inp -655.26147156431978 OK ( 3.58 sec) stp1.inp -1789.84713338782331 OK ( 0.19 sec) stp2.inp -1866.80999960500799 OK ( 0.19 sec) stp3.inp -1830.57737362865487 OK ( 0.22 sec) stp4.inp -1855.59205973407597 OK ( 0.19 sec) stp6.inp -1789.84713338782331 OK ( 0.20 sec) scan_zn_1w_cp2k.inp -282.31129947389309 OK ( 2.05 sec) zn_1w_debug.inp -329.29454943710118 OK ( 10.22 sec) H2O-32.inp -10178.11028409471328 OK ( 5.43 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.30 sec) 2h2o_disp1.inp -649.05174548613684 OK ( 0.23 sec) 2h2o_disp2.inp -649.05174548613684 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-2-2 (103 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-2 (111 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501115 OK ( 2.70 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 2.62 sec) H2O-coul-0.inp -76.02314790926958 OK ( 2.19 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.01 sec) CH3-trunc-auto.inp -39.13005530688505 OK ( 3.81 sec) CH3-trunc-1.inp -39.36116309718734 OK ( 4.86 sec) CH3-trunc-auto-md.inp -0.387264302008E+02 OK ( 8.96 sec) CH3-coul-0.inp -39.39910229689154 OK ( 4.09 sec) h2o-respa.inp -76.02310918726180 OK ( 18.04 sec) h2o-respa_restart.inp -76.02267217092285 OK ( 13.13 sec) H2O-id-auto.inp -88.00800458675096 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-periodic (98 of 259) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-1 (112 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.61 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.51 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.68 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.55 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.01 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.37 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.05 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.56 sec) no-gapw-4.inp 0.329470E+03 OK ( 4.30 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.55 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.50 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.54 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.54 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.58 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.21 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.01 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.48 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.26 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.58 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.48 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.31 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-6 (101 of 259) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-4 (113 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-4 CO.inp -111.98853660284698 OK ( 0.81 sec) CO_xastpxfh.inp -92.34078808086150 OK ( 2.05 sec) CO_xastpxfh_locall.inp -92.76703520816086 OK ( 2.51 sec) CO_xastpxfh_150Ry.inp -92.84739365620314 OK ( 3.31 sec) CO_xastpxfh_pdos.inp -92.34078808085953 OK ( 2.45 sec) H2O_gpw.inp -17.10774257570891 OK ( 3.37 sec) Ne-BP.inp -128.04346037104079 OK ( 1.74 sec) H2O_gpw_full_gapw.inp -17.10774257570903 OK ( 3.33 sec) H2O_Onopaw.inp -17.10774257570867 OK ( 3.37 sec) H2O_allnopaw.inp -16.14000416636740 OK ( 31.36 sec) H2O_Hnopaw_pp.inp -14.67461500142960 OK ( 0.54 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.57 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.45 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.67 sec) H2O_Onopaw_gop.inp -17.10699808931169 OK ( 2.88 sec) Fe.inp -1169.32261586005734 OK ( 0.74 sec) H2O_constant_extpot_GAPW.inp -17.15693243216129 OK ( 4.24 sec) H2O_uniform_efield_GAPW.inp -17.15696477358687 OK ( 6.93 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-4 (94 of 259) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-4 (114 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681316E+03 OK ( 6.07 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 6.53 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 6.22 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.74 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 6.62 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 6.40 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.64 sec) O2-UKS-NMR-8.inp 0.681796E+03 OK ( 6.38 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 5.71 sec) O2-UKS-NMR-10.inp 0.681341E+03 OK ( 6.13 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 6.22 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-uks-1 (97 of 259) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-3 (115 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-1 H2O.inp -17.13993294347300 OK ( 1.23 sec) H2O-print.inp -17.13993294347300 OK ( 3.63 sec) H2O-OT-1.inp -17.13993288711850 OK ( 1.50 sec) H2O-OT-2.inp -17.13993271169246 OK ( 1.45 sec) H2O-OT-3.inp -17.14010565296121 OK ( 4.96 sec) H2O-OT-4.inp -17.13983663796178 OK ( 0.84 sec) H2O-OT-5.inp -17.14028120016564 OK ( 0.44 sec) H2O-OT-6.inp -17.14023441038934 OK ( 2.57 sec) H2-1.inp -0.81434928939898 OK ( 2.34 sec) H2-2.inp -0.80551808334131 OK ( 1.82 sec) H2-3.inp -0.81893458480549 OK ( 2.25 sec) Ar-14.inp -20.95260103651522 OK ( 0.38 sec) Ar-15.inp -20.94915328744420 OK ( 0.40 sec) Ar-16.inp -20.95260103651521 OK ( 0.25 sec) Ar-17.inp -20.94915310647788 OK ( 0.32 sec) Ar-18.inp -20.95260103651522 OK ( 0.28 sec) Ar-19.inp -20.94915329488904 OK ( 0.37 sec) Ar-20.inp -20.95260103651522 OK ( 0.30 sec) Ar-21.inp -20.94915329581137 OK ( 0.41 sec) H2O-7.inp -16.61131960956055 OK ( 0.49 sec) H2O-8.inp -16.81098263922690 OK ( 1.46 sec) H2O-9.inp -16.81101028393629 OK ( 0.76 sec) H2O-10.inp -16.81101154661029 OK ( 0.94 sec) H2O-OT-ASPC-1.inp -17.13993294752099 OK ( 2.47 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 2.10 sec) H2O-OT-ASPC-3.inp -17.13994199189040 OK ( 2.70 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 2.51 sec) H2O-OT-ASPC-5.inp -17.13993068768181 OK ( 1.42 sec) H2O-OT-ASPC-6.inp -17.13941008477990 OK ( 1.29 sec) H2O-bs_input.inp -17.13993294347299 OK ( 1.32 sec) H2O-broyden-1.inp -17.16150836032278 OK ( 2.70 sec) H2O-broyden-2.inp -17.16049547998462 OK ( 2.79 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 2.21 sec) H2O-magnetic.inp 0.00000000 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-1 (102 of 259) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-2 (116 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.62 sec) mol.inp -0.713831957463E+02 OK ( 22.28 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.19 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.17 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.47 sec) water_3_full.inp -12.8190719912 OK ( 0.67 sec) water_3_full_num.inp -12.8190719693 OK ( 0.84 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.69 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.88 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.84 sec) zwitt.inp -0.336338875788E+02 OK ( 3.54 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.41 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.04 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.47 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest (95 of 259) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-3 (117 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414023 OK ( 0.83 sec) H2O-gapw-all.inp -75.88129901177511 OK ( 0.88 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.35 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.36 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562359 OK ( 2.16 sec) H2S-gapw.inp -11.26886317831871 OK ( 0.79 sec) HF_gapw_all_LB.inp -98.78814781394270 OK ( 0.76 sec) OF_gapw_all_lsd_LB.inp -174.10093735008721 OK ( 2.10 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.45 sec) He2-all.inp -5.00398521082512 OK ( 0.68 sec) He2-all-md.inp -5.02915069972237 OK ( 3.67 sec) H2O-gapw-gth-pvh.inp -17.16034506414024 OK ( 0.80 sec) H2O-gapw-all_noortho.inp -75.88145710711744 OK ( 1.64 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.63 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.59 sec) Be_GAPW.inp -14.78558413889694 OK ( 0.53 sec) Na_atom.inp -154.80563563672141 OK ( 3.43 sec) h2o_dist.inp -17.10541211309397 OK ( 2.23 sec) H2S-gapw-gop.inp -11.25667348799602 OK ( 2.26 sec) H2S-gapw-ot.inp -11.03318649928467 OK ( 0.84 sec) H2S-gapw-gop-ot.inp -11.25777225805383 OK ( 2.23 sec) xrd.inp - OK ( 1.25 sec) HF_gapw_TPSS.inp -100.48684877580628 OK ( 40.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-hole-funct (118 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005919 OK ( 6.55 sec) H2_dist_0.9_pao.inp -1.153696829899786 OK ( 7.02 sec) H2_dist_1.2_pao.inp -1.105593015895767 OK ( 5.87 sec) H2_dist_0.9_GP.inp -1.153605590905046 OK ( 0.71 sec) H2_dist_0.9_NN.inp -1.153602373735613 OK ( 3.02 sec) H2_dist_0.9_LAZY.inp -1.153510619357529 OK ( 0.70 sec) H2_GP_pot_checkforces.inp - OK ( 4.56 sec) H2_GP_overlap_checkforces.inp - OK ( 4.27 sec) H2_GP_r12_checkforces.inp - OK ( 4.66 sec) H2_LAZY_checkforces.inp - OK ( 4.63 sec) H2_NN_r12_checkforces.inp - OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-4 (106 of 259) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/MC/regtest (119 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 13.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sccs-2 (116 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-2 (120 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725411278 OK ( 7.03 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 8.12 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 17.50 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 17.57 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 2.05 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467385 OK ( 1.97 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-1 (105 of 259) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-bs (121 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-1 CO.inp -110.24233125201633 OK ( 0.33 sec) CO_xastphh.inp -100.25171072116864 OK ( 0.55 sec) CO_xastphh_r.inp -90.51322995242431 OK ( 1.28 sec) CO_xastpfh.inp -79.09997117400300 OK ( 1.57 sec) CH3SH_xastpfh_overlap.inp -430.51912534155218 OK ( 19.17 sec) CH3SH_xastpfh_list.inp -430.51907934798311 OK ( 5.21 sec) c8_pmix_gapw_all.inp -302.63376739633378 OK ( 8.88 sec) c8_pmix_gapw_all_xashh.inp -297.77088288780692 OK ( 6.45 sec) c8_broy_gapw_all.inp -303.76231051465777 OK ( 1.95 sec) c8_broy_gapw_all_xashh.inp -296.95066303781624 OK ( 17.19 sec) CO_xastpfh_gsot.inp -79.09997113686620 OK ( 2.37 sec) CO_xastpflex.inp -104.77564814878933 OK ( 6.00 sec) CO_xastpflex_c0.3l0.7.inp -96.35064357498977 OK ( 1.03 sec) CO_xastpflex_c0.3.inp -96.24333752598659 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-1 (104 of 259) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-filtermat (122 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.51 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 10.50 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.41 sec) H2O_md_polar.inp 0.635494006655 OK ( 23.80 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.21 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.21 sec) h2o_LRraman_LRI.inp 0.004262777344 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-polar (108 of 259) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-4 (123 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kind ch2o_1.inp -22.56644338703102 OK ( 0.64 sec) ch2o_2.inp -22.56644338703102 OK ( 0.68 sec) ch2o_3.inp -59.93603129436815 OK ( 0.65 sec) ch2o_4.inp -59.93603129436864 OK ( 0.76 sec) ch2o_5.inp -22.56644338703102 OK ( 0.68 sec) ch2o_6.inp -59.93603129436863 OK ( 0.74 sec) ch2o_7.inp -22.56644338703103 OK ( 0.67 sec) ch2o_8.inp -22.56644338703102 OK ( 0.66 sec) ch2o_9.inp -22.56644338703104 OK ( 0.53 sec) H2_upf.inp -1.13501865268812 OK ( 8.15 sec) H2O_upf.inp -17.11482931890459 OK ( 12.92 sec) CH2O_upf.inp -22.74202023905503 OK ( 18.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-kind (107 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-7 (124 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276487 OK ( 8.00 sec) CH3_GPW.inp -7.299545357478634 OK ( 13.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-3 (115 of 259) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-pol (125 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560505 OK ( 4.87 sec) almo-no-deloc.inp -137.557304847837116 OK ( 4.41 sec) s-almo-no-deloc.inp -376.101195108669003 OK ( 9.36 sec) s-almo-no-deloc-odd-ne.inp -115.255611340437611 OK ( 8.00 sec) FH-chain.inp -98.108319996507575 OK ( 4.53 sec) ion-pair.inp -115.006279639494664 OK ( 43.27 sec) LiF.inp -127.539319485672706 OK ( 20.40 sec) zero-electron-frag.inp -98.728605260075199 OK ( 8.12 sec) matrix-iterate.inp -127.379124535160571 OK ( 26.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-2 (92 of 259) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-6 (126 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.09 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.68 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.37 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.00 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.65 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.23 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.43 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.06 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.29 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.18 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.05 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.18 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.04 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.17 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-1 (110 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-2 (127 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931275 OK ( 4.78 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832594 OK ( 5.50 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.07 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.07 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.36 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729467 OK ( 1.85 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 0.83 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835228 OK ( 5.49 sec) CH_GV09_1.0.inp -4.43307760725228 OK ( 9.19 sec) H2O_GV09_1.0.inp -13.36025091212553 OK ( 10.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hole-funct (118 of 259) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-2-1 (128 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844068 OK ( 3.82 sec) almo-guess.inp -137.653042892982569 OK ( 9.16 sec) almo-scf.inp -137.652214083391328 OK ( 10.34 sec) almo-d.inp -85.963944793069146 OK ( 13.69 sec) almo-fullx.inp -137.653899517152865 OK ( 4.78 sec) almo-fullx-then-scf.inp -137.653043387272277 OK ( 6.76 sec) almo-then-wannier.inp -137.653091045559250 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-1 (112 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-2 (129 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668861709 OK ( 6.51 sec) Al2O3.inp -202.455703790513553 OK ( 5.15 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.69 sec) Co_complex.inp -134.129933981612339 OK ( 1.73 sec) N3_rp_md.inp -270.165560049589089 OK ( 12.69 sec) N3_dp_md.inp -270.165693708851450 OK ( 13.30 sec) N3_rp_dp_md.inp -270.165612978410138 OK ( 11.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-4 (114 of 259) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sparsity (130 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 0.39 sec) N3-2.inp -29.65932125324149 OK ( 1.83 sec) N3-3.inp -29.49104040799012 OK ( 1.98 sec) N3-4.inp -29.21393266859772 OK ( 1.94 sec) N3-5.inp -29.50636857424359 OK ( 3.79 sec) N3-6.inp -29.47155900859515 OK ( 2.05 sec) N3-7.inp -29.34245996457565 OK ( 2.54 sec) N3-8.inp -27.49588880547805 OK ( 1.89 sec) N3-9.inp -29.51855280075729 OK ( 1.48 sec) N3-10.inp -29.76885496565665 OK ( 1.05 sec) H2O-sic-ad-1.inp -16.09479367271419 OK ( 0.64 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.80 sec) H-1.inp -0.48747822927139 OK ( 0.30 sec) H-2.inp -0.48747588716604 OK ( 0.26 sec) H2O-1.inp -15.42239209735923 OK ( 0.32 sec) H2O.inp -17.16150637179310 OK ( 1.35 sec) H2O-dist-1.inp -34.28553811389403 OK ( 0.75 sec) H2O-dist-2.inp -34.28553811389402 OK ( 0.76 sec) H2O-dist-3.inp -34.28553811389402 OK ( 0.56 sec) H2O-dist-4.inp -34.28553811389402 OK ( 0.66 sec) H2O-dist-8.inp -33.47012389901270 OK ( 0.29 sec) H2_trip.inp -0.71619563505474 OK ( 0.67 sec) C-sic-1.inp -5.25260234791282 OK ( 1.40 sec) C-sic-2.inp -5.28420620593524 OK ( 0.94 sec) C_ot.inp -5.33746454516260 OK ( 0.45 sec) C_fermi.inp -5.34109284627950 OK ( 0.36 sec) Al_fermi.inp -8.17296838739047 OK ( 3.37 sec) H2O-plan-2.inp - OK ( 2.13 sec) H2O-plan-3.inp - OK ( 18.14 sec) H2O-broy.inp -15.92280592863553 OK ( 0.60 sec) H2O-dist-17.inp -33.47012389901270 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-2 (111 of 259) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-2 (131 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 20.20 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.68 sec) JAC_gen.inp -0.125331681881E+03 OK ( 21.32 sec) arginine.inp 0.109450724370E+00 OK ( 0.30 sec) arginine0.inp 0.115267385339E+00 OK ( 0.25 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.27 sec) water_reord.inp 0.183700943310E-02 OK ( 1.04 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.40 sec) liquid.inp -0.857747949868E+02 OK ( 1.82 sec) wat125.inp -0.201482786158E+01 OK ( 0.58 sec) wat125_Tanneal.inp 125.766658 OK ( 0.57 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.54 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.89 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.27 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.32 sec) acn-2.inp - OK ( 1.10 sec) H2OFe-5_75-2.inp - OK ( 0.70 sec) I3.inp 0.130398739829E+02 OK ( 0.24 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-5 (109 of 259) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-2 (132 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.10 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.34 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.11 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.98 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.31 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.32 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.20 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.92 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.94 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.75 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.43 sec) multipole_ch_dip.dbg_st.inp 0.000000013959 OK ( 2.38 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 1.31 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 1.23 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.34 sec) multipole_dip_qu.dbg_st.inp 0.000000032580 OK ( 1.18 sec) multipole_dipole.dbg_st.inp 0.000000010657 OK ( 2.10 sec) multipole_quadrupole.dbg_st.inp 0.000000057908 OK ( 2.64 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.12 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.02 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.87 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.05 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.54 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.14 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.23 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.54 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.89 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-4 (113 of 259) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest (133 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507730 OK ( 5.17 sec) H2O_DSD-BLYP.inp -76.311305833142143 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-2 (132 of 259) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-1 (134 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.88 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.77 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.63 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.35 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.78 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.15 sec) no_list-1.inp 0.105739E+04 OK ( 4.38 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.52 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.28 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.56 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.05 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.86 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-4 (123 of 259) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-dm (135 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833922497 OK ( 12.58 sec) cu2cl6_m3_std.inp -169.43148332851976 OK ( 12.29 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859186 OK ( 12.25 sec) cu2cl6_m3_clp6cud9.inp -183.76051965975267 OK ( 12.90 sec) o2.inp -31.67129696552442 OK ( 11.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-bs (121 of 259) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-md-extrap (136 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743435 OK ( 2.18 sec) H2O-3.inp -23.374149178307974 OK ( 7.87 sec) N3-rp_colvar.inp -270.215634431172361 OK ( 12.03 sec) Periclase.inp -44.998481897022657 OK ( 2.96 sec) Periclase_2.inp -42.823082232496290 OK ( 6.71 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.42 sec) LM-KSDO.inp -5270.28169316243202 OK ( 5.73 sec) LM-KSDO-D.inp -5270.37710158078698 OK ( 10.38 sec) SiO2.inp -2190.75485654294607 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-2 (120 of 259) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-3 (137 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400344 OK ( 5.55 sec) si8_broy_kry.inp -31.06534449822356 OK ( 8.76 sec) si8_broy_kry_r.inp -31.06537126808632 OK ( 17.32 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.34 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 5.58 sec) si8_broy_lsd.inp -31.14863007679911 OK ( 10.94 sec) md-01.inp -0.116386167908E+01 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-ps-implicit-2-3 (138 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641254714 OK ( 13.85 sec) Si_bulk8-2.inp -31.297821641248568 OK ( 13.50 sec) Si_bulk8-3.inp -31.297821641245182 OK ( 13.65 sec) Si_bulk8-4.inp -31.297821641268815 OK ( 14.23 sec) Si_bulk8-5.inp -31.297821639339961 OK ( 14.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-gpw-2-2 (139 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.36 sec) deca_cg.inp -0.710872118265616 OK ( 0.60 sec) deca_sc.inp -0.252779471272460 OK ( 0.80 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949824 OK ( 3.30 sec) nacl_sc.inp -160.303854183861347 OK ( 5.79 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.29 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.71 sec) flibe.inp -0.117512040363E+01 OK ( 0.20 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.05 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-pol (125 of 259) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-epr-1 (140 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.00 sec) MC_QS_restart.inp -51.34909000 OK ( 3.74 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.45 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.25 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.90 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.63 sec) virial.inp -.723498E+03 OK ( 0.64 sec) hmc.inp -2.49775342 OK ( 19.90 sec) MC_QS_cluster.inp -123.50714373283108 OK ( 38.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/MC/regtest (119 of 259) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-4 (141 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456738 OK ( 0.05 sec) ch2o.inp -475.58698781898619 OK ( 0.22 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.36 sec) h2op.inp -325.35457974557715 OK ( 0.10 sec) hcn.inp -346.49686119222849 OK ( 0.08 sec) hf.inp -499.98506659307856 OK ( 0.23 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097919401 OK ( 0.89 sec) ch4-ot.inp -180.05385433112997 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 3.92 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.41 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.55 sec) hf_z.inp -499.28113628477763 OK ( 0.29 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.85 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.13 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.23 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.21 sec) md.inp -233.396761017508879 OK ( 3.47 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.32 sec) hcl.inp -279.22122951626682 OK ( 3.27 sec) hcl_ot.inp -279.22471953349640 OK ( 11.08 sec) hcl_z.inp -279.21403016786405 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-2-1 (128 of 259) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-3 (142 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587658 OK ( 1.25 sec) Ar-ref-2.inp -42.09263109461509 OK ( 1.46 sec) Ar-ref-3.inp -42.11488990470008 OK ( 8.40 sec) Ar-ref-4.inp -42.28547136845740 OK ( 10.35 sec) Ar-ref-5.inp -42.11488990470007 OK ( 4.08 sec) Ar-ref-6.inp -42.28547136845742 OK ( 4.71 sec) Ar-ref-7.inp -42.28547136845744 OK ( 4.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sparsity (130 of 259) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-3 (143 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.48 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.30 sec) H2_curvy-1.inp -27.808687287776728 OK ( 2.51 sec) H2_curvy-2.inp -27.808687287776735 OK ( 6.85 sec) H2_curvy-3.inp -27.808687287776728 OK ( 2.81 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.39 sec) H2O-ewindow-01.inp -17.178459065026118 OK ( 7.55 sec) H2O-dft-ecube.inp -51.496123149380843 OK ( 4.95 sec) H2O-dipole.inp 0.48621123 OK ( 3.99 sec) H2O-restart-write.inp -51.496123149380828 OK ( 3.97 sec) H2O-restart-read.inp -51.496123418413546 OK ( 1.72 sec) H2O-restart-read-curvy.inp -51.496124073690225 OK ( 2.31 sec) H2O-curvy-prop.inp -17.163926787928439 OK ( 3.63 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.38 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.38 sec) ch4_DIIS-TRS4.inp -7.995026750654183 OK ( 0.90 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.39 sec) C_TRS4.inp -5.308654683089443 OK ( 40.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-3 (117 of 259) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-excl-R (144 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319599 OK ( 5.11 sec) CH3_B2PLYP_allelec.inp -39.834792818663722 OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-3 (137 of 259) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-3 (145 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.58 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.07 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.78 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.39 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.16 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.24 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.45 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.57 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.93 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.28 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.17 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.61 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.81 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.67 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.17 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.37 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.26 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.56 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.26 sec) cubane_15.inp 0.1143720633 OK ( 0.62 sec) cubane_0.inp 0.1143720633 OK ( 0.70 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.30 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.39 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.69 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.58 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.59 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.57 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.59 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-6 (126 of 259) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-excl-G (146 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 6.87 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672597 OK ( 9.59 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 10.49 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 1.83 sec) Ar_neumann.inp -21.07453252008573 OK ( 24.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-1-2 (127 of 259) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-2 (147 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287981 OK ( 6.82 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 7.61 sec) CH3-BP-CAUCHY.inp -7.36936246287982 OK ( 6.50 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 8.82 sec) CH4-BP-MO_DIAG.inp -8.07859057522804 OK ( 4.94 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522803 OK ( 4.36 sec) CH4-BP-NONE.inp -8.07630758920493 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-2 (131 of 259) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lrigpw (148 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456738 OK ( 0.10 sec) ch2o.inp -475.58698781898784 OK ( 0.13 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272011 OK ( 0.16 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.41 sec) h2op.inp -325.35457974557715 OK ( 0.14 sec) hcn.inp -346.49686119222849 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.18 sec) nh4.inp -256.98965446201584 OK ( 0.14 sec) st.inp -2068.33296098844403 OK ( 1.17 sec) ch4-ot.inp -180.05385433112994 OK ( 0.26 sec) h2o_lsd-ot.inp -348.56201309940349 OK ( 5.32 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509920 OK ( 0.38 sec) NO2-ROKS.inp -746.41195754911951 OK ( 0.31 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.11 sec) h2op_2.inp -329.25843416230225 OK ( 0.95 sec) h2po4.inp -2630.34613336615485 OK ( 4.04 sec) geom.inp -5484.98115383716686 OK ( 5.97 sec) b2h6_pm6.inp -191.26932146375484 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700686 OK ( 0.38 sec) hcn_pm6.inp -314.52868313880879 OK ( 0.23 sec) H2O-MNDOD.inp -351.41062850631926 OK ( 0.31 sec) hcl.inp -277.98253318495534 OK ( 0.07 sec) brcl.inp -421.70439235613469 OK ( 0.13 sec) sih_x.inp -96.26092844300443 OK ( 0.07 sec) sih_y.inp -96.26092844300445 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.09 sec) tio_noheader.inp -349.24954119989445 OK ( 0.14 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.08 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.10 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.17 sec) h2o_gks_e.inp -312.28506268668798 OK ( 1.13 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.62 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.59 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.59 sec) dimer_atprop.inp -697.08211512089190 OK ( 0.99 sec) h2o_vib.inp 1922.908930 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest (133 of 259) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lrigpw-2 (149 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523585 OK ( 7.15 sec) CH3-BP-NONE_DM.inp -7.36784986947985 OK ( 6.90 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 7.95 sec) CH4-BP-NONE_DM.inp -8.07630758920512 OK ( 4.53 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 4.99 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826016 OK ( 3.88 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-dm (135 of 259) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-3 (150 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021456 OK ( 1.36 sec) extrap-2.inp -34.29743946995590 OK ( 1.90 sec) extrap-3.inp -34.29743946992235 OK ( 1.82 sec) extrap-4.inp -23.96820620699228 OK ( 1.83 sec) extrap-5.inp -34.29743946992074 OK ( 1.59 sec) extrap-6.inp -34.29743970376136 OK ( 1.55 sec) extrap-7.inp -24.76638357918337 OK ( 1.98 sec) extrap-8.inp -34.29743792262808 OK ( 1.25 sec) extrap-9.inp -34.29743942804809 OK ( 1.79 sec) extrap-10.inp -34.29743946992070 OK ( 1.64 sec) extrap-1-far.inp -34.03789069166148 OK ( 1.38 sec) extrap-2-far.inp -34.03789067208659 OK ( 1.20 sec) extrap-3-far.inp -34.03789067213897 OK ( 1.39 sec) extrap-4-far.inp -34.03789067210380 OK ( 1.30 sec) extrap-5-far.inp -34.03789067213897 OK ( 1.26 sec) extrap-6-far.inp -34.03789055570343 OK ( 1.44 sec) extrap-7-far.inp -34.03789064672594 OK ( 1.54 sec) extrap-8-far.inp -34.03789067213817 OK ( 1.40 sec) extrap-9-far.inp -34.03789088339538 OK ( 1.78 sec) extrap-10-far.inp -34.03789067213829 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-md-extrap (136 of 259) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw-cubic (151 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 25.55 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042432 OK ( 14.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ps-implicit-2-3 (138 of 259) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-1 (152 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039298 OK ( 2.00 sec) H2-big-2.inp -27.808422055526428 OK ( 1.76 sec) H2-big-3.inp -27.808586398678521 OK ( 1.75 sec) H2-big-4.inp -27.808505168773507 OK ( 1.75 sec) H2-big-5.inp -18.233645147453295 OK ( 0.77 sec) H2-big-6.inp -18.233645147453295 OK ( 0.78 sec) H2-big-7.inp -27.808422055039291 OK ( 3.59 sec) H2-big-8.inp -27.808422055039298 OK ( 3.06 sec) H2-big-9.inp -27.808395635729628 OK ( 1.80 sec) H2-big-10.inp -27.861568627739697 OK ( 7.39 sec) H2-big-11.inp -27.861589987605182 OK ( 14.20 sec) H2-big-12.inp -27.808422055039298 OK ( 1.81 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.49 sec) H2-big-nimages.inp -27.808422055039305 OK ( 1.88 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.11 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-1 (134 of 259) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-4 (153 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.14 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.15 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 ( 0.13 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 ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.14 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.18 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-excl-R (144 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-3 (154 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.34 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.76 sec) dftd3_t6.inp -84.2986351038 OK ( 3.79 sec) dftd3_t7.inp -84.2986244998 OK ( 4.09 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.32 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.24 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.48 sec) dftd3_t11.inp -84.2986400085 OK ( 4.16 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.78 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.72 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.68 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.75 sec) argon-vdW-DF1.inp -85.04054534692294 OK ( 1.63 sec) argon-vdW-DF2.inp -85.20254545255041 OK ( 1.93 sec) argon-vdW-DF-cx.inp -84.54205188165939 OK ( 1.50 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.44 sec) argon-vdW-DF-optB88.inp -84.83650261177550 OK ( 2.54 sec) argon-vdW-DF-optPBE.inp -84.83934531956024 OK ( 2.74 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.48 sec) argon-vdW-DF-cx0p.inp -42.30331559084036 OK ( 21.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-2 (129 of 259) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-4 (155 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.35 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.67 sec) nh3-meta-ref.inp - OK ( 0.36 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.58 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.83 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.70 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.84 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.86 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.84 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.20 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.26 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.29 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.27 sec) loop.inp -0.110975214201E+01 OK ( 0.54 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.15 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.76 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.37 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.27 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.25 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.69 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.68 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.15 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.52 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.82 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.78 sec) nh3-meta-walks_2r.inp 0.146633526501E-01 OK ( 0.51 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424980 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-4 (141 of 259) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST (156 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 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 ( 0.13 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.14 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.13 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.13 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.13 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-excl-G (146 of 259) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST/libvori (157 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223427 OK ( 6.18 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401858 OK ( 2.98 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312676 OK ( 2.82 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702204 OK ( 6.54 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245480280 OK ( 2.27 sec) Li-hybrid-MCY3.inp -7.46323602712941 OK ( 9.52 sec) Ne-hybrid-MCY3.inp -128.86159937476236 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-3 (143 of 259) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842988 OK ( 4.81 sec) H2O-meta.inp -17.16168353866061 OK ( 4.56 sec) H2O-meta_res0.inp -17.16173774136884 OK ( 1.76 sec) H2O-meta_res1.inp -17.16200759021128 OK ( 1.19 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.95 sec) H2O-meta_res3.inp -17.16211383662706 OK ( 2.79 sec) H2O-tpss.inp -34.47564039700802 OK ( 2.40 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 2.12 sec) farming.inp - OK ( 4.96 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.66 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.62 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-2 (139 of 259) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.39 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.21 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.74 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.25 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.41 sec) al2o3.inp -0.281494799779E+03 OK ( 1.00 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.49 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.47 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.46 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.49 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.58 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.30 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.23 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.94 sec) NaCl.inp -0.754271873807E+02 OK ( 0.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.52 sec) water_2_TS.inp -0.0007023080 OK ( 3.09 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.37 sec) argon.inp -0.0001787063 OK ( 2.30 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.51 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.07 sec) agpt.inp -0.292077327941E+01 OK ( 0.81 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-3 (142 of 259) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST/libbqb (158 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-5-vib (159 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-stress (160 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.27 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.07 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868792 OK ( 6.14 sec) Ru.inp -15.9518066199 OK ( 2.24 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.59 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046115 OK ( 0.24 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0635722242 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.96 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751189 OK ( 3.21 sec) C.inp -37.799871796427 OK ( 0.22 sec) C_ADMM.inp -37.758721798836 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-2 (147 of 259) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-1 (161 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.37 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.41 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.20 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.24 sec) H2Om.inp -75.90112324269103 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-epr-1 (140 of 259) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-4 (162 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.17 sec) C4H10-qmmm-gauss-1.inp -27.99615935897854 OK ( 0.68 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.76 sec) C4H10-qmmm-gauss-3.inp -16.28646466174839 OK ( 1.47 sec) C4H10-qmmm-gauss-4.inp -14.20640099563045 OK ( 1.45 sec) C4H10-qmmm-gauss-5.inp -14.20640099563055 OK ( 1.40 sec) C4H10-qmmm-gauss-6.inp -14.20640099562893 OK ( 1.45 sec) C4H10-qmmm-gauss-7.inp -14.93841856837102 OK ( 1.50 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.78 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.94 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.10 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.92 sec) sio2-qmmm-gauss-1.inp -487.25602648636431 OK ( 2.10 sec) sio2-qmmm-gauss-2.inp -487.31898448595405 OK ( 1.98 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 1.07 sec) constr.inp -28.2314151411 OK ( 3.78 sec) C4H10-qmmm-gauss-12.inp -14.20640099562899 OK ( 1.41 sec) constr_hb_mm.inp -30.72831524249983 OK ( 2.71 sec) constr_hb_qm.inp -30.55019251858397 OK ( 2.56 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-3 (145 of 259) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-2 (163 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346218409530 OK ( 8.55 sec) H2O_B2PLYP.inp -76.294872753304531 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-gapw-3 (164 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST/libvori test_01.inp - OK ( 11.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-sym-5 (165 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462219 OK ( 9.67 sec) H2O_ADMM_MP2.inp -17.098151921340119 OK ( 13.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-ri-laplace-mp2 (166 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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 ( 0.03 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.07 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 ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.22 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.06 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 ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.05 sec) c_29_Al12W.inp - OK ( 0.12 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.22 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-3 (154 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-1 (167 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.08 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 ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.03 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 ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.04 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 ( 0.11 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.25 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-rpa-cubic-scaling (168 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.16 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp - OK ( 0.09 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 ( 0.46 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.55 sec) N3dye_vib_bfgs.inp 1503.829219 OK ( 3.52 sec) N3dye_vib_bfgs2.inp 1721.151827 OK ( 1.30 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.30 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.19 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.26 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.18 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-5-vib (159 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-3 (169 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.01 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.02 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 ( 0.01 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 ( 0.01 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-5 (165 of 259) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-2 (170 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.28 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.08 sec) c_32_bcristobalite.inp - OK ( 0.19 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.34 sec) c_32_causterite.inp - OK ( 0.16 sec) c_32_cferrite.inp - OK ( 0.71 sec) c_32_Cr23C6.inp - OK ( 0.50 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.15 sec) c_32_fluorite.inp - OK ( 0.25 sec) c_32_Ga4Ni3.inp - OK ( 0.34 sec) c_32_hausterite.inp - OK ( 0.19 sec) c_32_Heusler.inp - OK ( 0.31 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.18 sec) c_32_Si34.inp - OK ( 0.29 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.25 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.06 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.07 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 ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.02 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.08 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 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 ( 0.43 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-4 (162 of 259) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664186 OK ( 2.06 sec) c8_broy.inp -43.77621008751361 OK ( 2.66 sec) c8_broy_gop.inp -44.22132785400970 OK ( 5.00 sec) c8_broy_gapw.inp -41.31719460954738 OK ( 4.01 sec) c8_broy_gapw_gop.inp -41.82739236900908 OK ( 8.24 sec) Ne_nlcc_md.inp -70.15254024270689 OK ( 4.82 sec) c8_broy_elpa.inp -43.77621008751271 OK ( 2.47 sec) Ne_GAPW_nlcc_md.inp -70.17028025545493 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-4 (155 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-3 (171 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-2 (172 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-3 CO.inp -113.27555193628911 OK ( 3.11 sec) CO_xastpxhh.inp -103.60211898341075 OK ( 7.88 sec) CO_xastpval.inp -113.27555193676142 OK ( 0.73 sec) CO_xastpxhh_loclist.inp -89.94440214374305 OK ( 1.41 sec) CO_xes_core1homo0.inp -112.77416154443785 OK ( 4.03 sec) CO_xes_core0.5.inp -103.51266887220316 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-3 (164 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-3 (173 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 4.95 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522804 OK ( 4.30 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 4.79 sec) CH4-BP-CAUCHY.inp -8.07859057522803 OK ( 4.15 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 4.90 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 4.93 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003715979 OK ( 5.18 sec) admm_dbcsr_thread_dist.inp -217.92580529126974 OK ( 10.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-3 (150 of 259) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-15 (174 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284283 OK ( 10.18 sec) H2_tz2p_lri_diag.inp -1.05776908391433 OK ( 3.77 sec) H2_tz2p_lri_ot.inp -1.10263848158050 OK ( 3.58 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.96 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.16 sec) O2_debug_ints.inp - OK ( 2.73 sec) H2O_lri_stress.inp -17.14960221355782 OK ( 2.62 sec) H2O_lri_inv_autoselect.inp -17.14529622380553 OK ( 1.16 sec) H2O_lri_shg.inp -10.25090613732701 OK ( 1.56 sec) H2O_lri_molopt.inp -17.16069003516495 OK ( 12.01 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lrigpw (148 of 259) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-2 (175 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679336E+00 OK ( 11.79 sec) ch3.inp 2.83902801612E+01 OK ( 6.39 sec) ch4-admm.inp -7.10694505447E+00 OK ( 10.67 sec) h2o.inp 1.26297506406E+01 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-dm-ls-scf-2 (176 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST/libbqb test_01.inp - OK ( 35.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST/libbqb (158 of 259) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-2 (177 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 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 ( 1.12 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.08 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 ( 0.03 sec) c_12_BPO4.inp - OK ( 0.04 sec) c_13_MoNi4.inp - OK ( 0.03 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.03 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.02 sec) c_17_B50.inp - OK ( 0.38 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sym-1 (167 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-nonscc (178 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483167 OK ( 7.63 sec) RI_laplace_MP2_CH3.inp -7.261764758835328 OK ( 8.96 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493821 OK ( 8.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-laplace-mp2 (166 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-2 (179 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST test_01.inp - OK ( 6.42 sec) test_02.inp - OK ( 1.70 sec) test_pw.inp - OK ( 0.19 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.63 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.15 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.27 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.38 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.33 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.27 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.77 sec) test_eri_mme_accuracy.inp - OK ( 0.86 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.02 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.94 sec) test_eri_mme_performance.inp - OK ( 2.23 sec) test_minimax.inp - OK ( 0.61 sec) test_shg_integrals_01.inp - OK ( 1.63 sec) test_shg_integrals_02.inp - OK ( 0.75 sec) grid_ref_backend_ortho.inp -21.04944231395036 OK ( 0.72 sec) grid_validate_ortho.inp -21.04944231395037 OK ( 0.81 sec) grid_ref_backend_nonortho.inp -18.04976254477504 OK ( 0.37 sec) grid_validate_nonortho.inp -18.04976254477503 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/LIBTEST (156 of 259) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-4 (180 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600319202859 OK ( 11.68 sec) 2H2O_dpa_2.inp -34.38595438054632 OK ( 10.85 sec) 2H2O_dpa_3.inp -34.38555812484104 OK ( 11.94 sec) 2H2O_dpa_4.inp -34.32111665330341 OK ( 8.99 sec) 2H2O_dpa_5.inp -34.38555821385118 OK ( 15.79 sec) 2H2O_dpa_6.inp -34.32111645053028 OK ( 12.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lrigpw-2 (149 of 259) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-5 (181 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287982 OK ( 6.23 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287981 OK ( 6.28 sec) CH3-BP-NONE.inp -7.36784986947985 OK ( 6.57 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 7.26 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702655 OK ( 6.35 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348913 OK ( 8.58 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-admm-1 (161 of 259) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-shell-pol (182 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 1.60 sec) HeH-cdft-newton-fd1.inp -2.432124886475990 OK ( 5.93 sec) HeH-cdft-md-newton-1-1.inp -2.438122049159474 OK ( 2.94 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479300 OK ( 4.06 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479300 OK ( 4.19 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302399 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-3 (169 of 259) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-stress (183 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.43 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.60 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.51 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.69 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.89 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.98 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.93 sec) ace_ala_nme_pm6_07.inp -67.527154759444329 OK ( 1.60 sec) ace_ala_nme_pm6_08.inp -67.527152285390684 OK ( 1.72 sec) ace_ala_nme_pm6_09.inp -67.527151782110195 OK ( 1.69 sec) ace_ala_nme_pm6_10.inp -67.527153757776659 OK ( 0.95 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.00 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.95 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.33 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.42 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-2 (176 of 259) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hirshfeld (184 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.62 sec) HeH-cdft-newton-fd1backward.inp -2.80099069903558 OK ( 1.48 sec) HeH-cdft-newton-fd2.inp -2.71319604978217 OK ( 1.91 sec) HeH-cdft-newton-fd1central.inp -2.76357349276718 OK ( 1.95 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852344789298 OK ( 5.27 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516547 OK ( 1.12 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811931448 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-2 (177 of 259) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-image (185 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.11 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.71 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.14 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 1.03 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 1.00 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.14 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.62 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 1.06 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.52 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 1.62 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.23 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.07 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.16 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.96 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468058 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-2 (172 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-4 (186 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 2.72 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728365 OK ( 3.79 sec) CH3-hybrid-handh-lsd.inp -39.50416074421433 OK ( 3.50 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535628 OK ( 3.57 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303279 OK ( 3.26 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 3.39 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-2 (175 of 259) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-meta (187 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 sec) ch2o-2.inp -5.82159061359821 OK ( 0.09 sec) ch2o-3.inp -5.81373413468792 OK ( 0.10 sec) ch2o-r.inp -5.81373413468792 OK ( 0.13 sec) h2-1.inp -0.70875565358819 OK ( 0.02 sec) h2-2.inp -0.70875565358819 OK ( 0.02 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.71 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.65 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.45 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.73 sec) MoS.inp -2.99616182900092 OK ( 0.38 sec) n2.inp -4.86560729572790 OK ( 0.62 sec) s2.inp -4.83731808711857 OK ( 0.21 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.06 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.35 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.72 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.61 sec) si_kp2.inp - OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/DFTB/regtest-nonscc (178 of 259) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-2 (188 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.27 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.28 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.17 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.32 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.19 sec) ethene.inp 0.300193181240E-02 OK ( 0.30 sec) butane.inp 0.465913117368E-01 OK ( 0.91 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.50 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.41 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.57 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.40 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.43 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.44 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.43 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.39 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.16 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.43 sec) h2po4.inp -0.793833783008E+01 OK ( 0.74 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.91 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.28 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.52 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.15 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.16 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-2 (170 of 259) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-refine-2 (189 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137093285 OK ( 6.22 sec) si8_lsd_broy_wc_list.inp 992.1693045019 OK ( 5.94 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823072 OK ( 6.22 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.32 sec) c8_kerker.inp -44.11857062837736 OK ( 1.47 sec) c8_pmix.inp -43.56688833744247 OK ( 1.42 sec) c8_pmix_gapw.inp -41.11266625407772 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-6-3 (173 of 259) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-1 (190 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.37 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.56 sec) H+.inp 0.016349647995117 OK ( 0.45 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 ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632459 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.30 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.70 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.38 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.77 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.15 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.97 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.60 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 4.23 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.35 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-3 (171 of 259) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-1 (191 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-4 4ring1.inp -596.99320488830085 OK ( 2.02 sec) 4ring2.inp -596.99253702203021 OK ( 2.12 sec) 5ring1.inp -747.21035426292633 OK ( 2.12 sec) 5ring2.inp -747.21035426295043 OK ( 2.17 sec) 5ring3.inp -747.20965558443231 OK ( 2.20 sec) 6ring1.inp -896.90110401254969 OK ( 2.17 sec) 6ring2.inp -896.90118006227408 OK ( 2.21 sec) 6ring3.inp -896.90058084917803 OK ( 1.78 sec) 6ring4.inp -896.90057395763154 OK ( 2.16 sec) 6ring5.inp -896.90289451061528 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-4 (180 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/DFTB/regtest (192 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.18 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.20 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 5.39 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.65 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 9.60 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005368497 OK ( 6.43 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644232371 OK ( 5.84 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 10.62 sec) G0W0_OH_PBE.inp 11.80 OK ( 10.56 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.38 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 12.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gw-cubic (151 of 259) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/xTB/regtest (193 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.31 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.41 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.36 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.11 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.34 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.49 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.11 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.30 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.75 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.61 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.25 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.09 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.73 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.37 sec) H2O-ST_debug.inp 0.000001983660 OK ( 4.02 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.28 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.26 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.10 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.32 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-2 (179 of 259) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-9 (194 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.38 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.35 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.41 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.39 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.41 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.29 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.39 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.38 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452887E-02 OK ( 7.39 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 7.04 sec) mtd_test0_cuthill.inp -0.876148635191E-02 OK ( 6.98 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 6.84 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-15 (174 of 259) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-gapw (195 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.42 sec) htest_2.inp -17.14603641519601 OK ( 0.49 sec) htest_3.inp -17.14603641519601 OK ( 0.43 sec) htest_4.inp -17.14603641519601 OK ( 0.50 sec) htest_5.inp -17.14603641519601 OK ( 0.43 sec) htest_6.inp -17.14603641519601 OK ( 0.74 sec) htest_7.inp -17.13771713041179 OK ( 0.48 sec) htest_8.inp -17.13771713041179 OK ( 0.46 sec) htest_9.inp -17.13771713041179 OK ( 0.74 sec) hlsd_1.inp -16.81101156813313 OK ( 0.86 sec) hlsd_2.inp -16.81101156813313 OK ( 1.60 sec) hlsd_3.inp -16.81101156813312 OK ( 0.88 sec) hlsd_4.inp -16.81101156813313 OK ( 0.79 sec) hlsd_5.inp -16.81101156813313 OK ( 0.91 sec) hlsd_6.inp -16.80070757658132 OK ( 0.84 sec) hlsd_7.inp -16.80070757658132 OK ( 0.89 sec) hlsd_8.inp -16.80070757658132 OK ( 1.28 sec) hlsd_9.inp -16.80070757658134 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hirshfeld (184 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-1 (196 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.35 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.41 sec) h2o_ot_lwdn_1.inp -17.09607220197875 OK ( 0.35 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.44 sec) o2_ot_chol_1.inp -31.70785812512633 OK ( 0.51 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.56 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 0.42 sec) o2_ot_lwdn_diis_1.inp -31.81621403029275 OK ( 0.57 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.21 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.19 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.17 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.15 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.23 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.18 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.19 sec) no_ot_precond_2.inp -24.42342773822943 OK ( 0.25 sec) no_ot_precond_3.inp -24.42342773822943 OK ( 0.24 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 0.28 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.31 sec) no_ot_precond_10.inp -24.51330398781547 OK ( 0.27 sec) no_ot_precond_11.inp -24.51330398781547 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-refine-2 (189 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-4 (197 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.40 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.88 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.74 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.26 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 7.08 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-5 (181 of 259) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-1 (198 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429014015 OK ( 14.51 sec) input_shell.inp -178.836492432558487 OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-shell-pol (182 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-chi-1 (199 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976332 OK ( 4.89 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 5.22 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 4.85 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 8.15 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-image (185 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-14 (200 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.08 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.11 sec) epc_1.inp -4.07357205844602 OK ( 0.16 sec) epc_2.inp -4.07355023693330 OK ( 0.12 sec) epc_3.inp -4.10500910796087 OK ( 0.14 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 1.06 sec) fdeb_2.inp - OK ( 1.31 sec) fdeb_3.inp - OK ( 0.97 sec) fdeb_4.inp - OK ( 1.28 sec) fdeb_5.inp - OK ( 1.21 sec) fdeb_6.inp - OK ( 1.43 sec) fdeb_7.inp - OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/DFTB/regtest (192 of 259) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-10 (201 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 21.45 sec) acid_water_meta.inp -79.84585655597020 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-meta (187 of 259) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 7.08 sec) H2-vib_tc.inp -5.75148845 OK ( 6.61 sec) H2O-2.inp -17.14619644944921 OK ( 1.04 sec) H2O-3.inp -17.14553123442888 OK ( 1.18 sec) H2O-4.inp -17.14677584577016 OK ( 1.09 sec) ZrO.inp -62.20520122490163 OK ( 0.54 sec) Ar-12.inp -21.04251999575884 OK ( 0.96 sec) Ar-13.inp -21.12624107439688 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-2-1 (190 of 259) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-refine (202 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-1 (203 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.26 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.20 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.21 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.27 sec) epc_2.inp -5.77017237051011 OK ( 0.22 sec) epc_3.inp -5.77019903377017 OK ( 0.28 sec) epc_4.inp -5.77021119370206 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.26 sec) fdeb_2.inp - OK ( 1.37 sec) fdeb_3.inp - OK ( 1.07 sec) fdeb_4.inp - OK ( 1.12 sec) fdeb_5.inp - OK ( 1.18 sec) fdeb_6.inp - OK ( 1.56 sec) fdeb_7.inp - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/xTB/regtest (193 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest_2 (204 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494313 OK ( 13.18 sec) H2O-02.inp -17.157097357546618 OK ( 13.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-2 (188 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-1 (205 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260902 OK ( 3.44 sec) 2gly_IT-NEB-CV.inp -1.78745287512763 OK ( 5.63 sec) 2gly_IT-NEB-CV-res.inp -1.79824935441195 OK ( 2.17 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295014168 OK ( 8.87 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84518557293484 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-4 (186 of 259) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-2 (206 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.53 sec) HeH-cdft-secant.inp -2.43380161367018 OK ( 2.32 sec) HeH-cdft-broyden-bt1.inp -2.43247404298132 OK ( 3.97 sec) HeH-cdft-broyden-bt2.inp -2.43226496743108 OK ( 3.83 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791021433 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-4-1 (196 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-2-erf (207 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052114070 OK ( 3.16 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.27 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.44 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.43 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.31 sec) dftd3src1.inp -0.02610167828267 OK ( 6.01 sec) dftd3src2.inp -0.01190472610032 OK ( 9.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dft-vdw-corr-1 (191 of 259) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-md-lgvregion (208 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.14 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.08 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.87 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.11 sec) argon.inp -0.211229963864E+00 OK ( 0.67 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.93 sec) water_1.inp 0.374760458659E-02 OK ( 1.17 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.17 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.20 sec) water_2.inp 0.268336530288E-02 OK ( 1.10 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QMMM/QS/regtest-2-swave (209 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730767 OK ( 2.79 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.95 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475012 OK ( 7.13 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-gapw (195 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-8 (210 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.48 sec) crys_per_qmmm_anal.inp -0.03306937253925 OK ( 2.75 sec) crys_per_qmmm_spln.inp -0.03306936689206 OK ( 2.31 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 1.46 sec) acn-qmmm-re.inp -14.78512402428257 OK ( 0.68 sec) acn-conn-1.inp -291.98859227619073 OK ( 2.85 sec) wat_nacl.inp -16.691503876245211 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-4 (197 of 259) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-2 (211 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.03 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.07 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.08 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.06 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.38 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 2.22 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-14 (200 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-eda (212 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 1.99 sec) water-cdft-1.inp 7.980507208154 OK ( 0.51 sec) water-cdft-2.inp 7.980507208154 OK ( 0.45 sec) water-cdft-3.inp 7.980507208154 OK ( 0.59 sec) water-cdft-4.inp 7.980507208154 OK ( 0.43 sec) water-cdft-5.inp 7.980507208154 OK ( 0.47 sec) water-cdft-6.inp 7.980507208154 OK ( 0.40 sec) water-cdft-9.inp 9.993315307080 OK ( 5.28 sec) water-cdft-7.inp 7.895327942825 OK ( 0.43 sec) water-cdft-8.inp 7.980463707323 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-1 (203 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-gauss (213 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.77 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.82 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.74 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.88 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.61 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.82 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.63 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.81 sec) Si_tersoff_qmmm.inp -3418.06809308925358 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/SE/regtest_2 (204 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-3 (214 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 1.21 sec) NO2-ROKS.inp -203.77833570926873 OK ( 2.74 sec) C-levelshift.inp -37.44694658478073 OK ( 1.52 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 4.66 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gapw-2 (206 of 259) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-epr-2 (215 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.19 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.21 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.70 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.58 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.75 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.62 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.32 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.73 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.62 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.20 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.84 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.87 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-ot-1-vib (216 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.91 sec) h2o_ot_refine_2.inp -17.09533893327904 OK ( 0.89 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.91 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 1.06 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 1.49 sec) o2_ot_refine_2.inp -31.29867256671337 OK ( 1.61 sec) o2_ot_refine_diis_1.inp -31.68975974949760 OK ( 1.84 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 1.64 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.39 sec) o2_ot_refine_roks.inp -31.23722653728793 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-refine (202 of 259) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-all-electron (217 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.16 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.16 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 6.58 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-chi-1 (199 of 259) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-1 (218 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006981 OK ( 7.70 sec) Li.inp -7.442887463667541 OK ( 8.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mp2-1 (205 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FARMING/regtest-1 (219 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566766 OK ( 19.09 sec) C2H4_GRRM.inp -13.92453880694730 OK ( 0.41 sec) h2o_GRRM.inp 1465.675518 OK ( 3.68 sec) C2H4_frozen_GRRM.inp -13.92453880694730 OK ( 0.34 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 1.94 sec) C2H4_SCINE.inp -13.13721155240728 OK ( 0.57 sec) h2o_SCINE.inp 1465.675518 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-gpw-9 (194 of 259) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FE/regtest-1 (220 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030401 OK ( 1.51 sec) langevin_regions-2.inp -34.29678091855070 OK ( 1.55 sec) langevin_regions-3.inp -34.28350497030227 OK ( 1.50 sec) langevin_regions-4.inp -34.28727330165458 OK ( 1.53 sec) langevin_regions-5.inp -34.36743843099432 OK ( 1.96 sec) langevin_regions-6.inp -34.36335813030819 OK ( 1.99 sec) langevin_regions-7.inp -34.37404120267993 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-md-lgvregion (208 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-9 (221 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-ot-refine-3 (222 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 1.58 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.49 sec) HeH-cdft-1.inp 1.200733561961 OK ( 0.38 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.45 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.35 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.50 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.57 sec) HeH-cdft-5.inp 0.1451730892931 OK ( 0.87 sec) HeH-cdft-6.inp 0.1451730892931 OK ( 0.87 sec) HeH-cdft-7.inp 0.1451730892931 OK ( 0.76 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-2 (211 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-11 (223 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861444 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653133 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138501 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 2.08 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 1.88 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 2.31 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-2-erf (207 of 259) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-as (224 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130154 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744066 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733209 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990624 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888066 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-2-swave (209 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-1 (225 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053337 OK ( 11.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-eda (212 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-13 (226 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.79 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.36 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-epr-2 (215 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-3 (227 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.39 sec) G87_2.inp -0.145433971013E+01 OK ( 3.15 sec) G96.inp -0.136974966200E+01 OK ( 2.90 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.89 sec) water.inp -0.217671791223E-04 OK ( 1.08 sec) water_vel.inp 0.326955141887E-03 OK ( 1.07 sec) water_2.inp 0.210987116850E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-8 (210 of 259) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-2 (228 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.80 sec) farming-2.inp - OK ( 0.68 sec) farming-3.inp - OK ( 0.66 sec) farming-4.inp - OK ( 0.84 sec) farming-5.inp - OK ( 0.86 sec) farming-6.inp - OK ( 0.78 sec) farming-7.inp - OK ( 0.83 sec) farming-8.inp - OK ( 0.81 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FARMING/regtest-1 (219 of 259) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-3-1 (229 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.78 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.63 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-all-electron (217 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mom-1 (230 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880702 OK ( 1.98 sec) wfn_ex2.inp -636.12635360968204 OK ( 1.54 sec) wfn_ex3.inp -636.12635356503404 OK ( 2.20 sec) wfn_ex4.inp -636.12635359100943 OK ( 1.91 sec) H2O-4.inp -636.04298707653584 OK ( 3.11 sec) LiH.inp 1.04528094398E+01 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-3 (214 of 259) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-1 (231 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316903E-02 OK ( 3.51 sec) LiH-stress-lda-uks.inp -5.41331233602E-02 OK ( 4.73 sec) LiH-stress-pbe-rks.inp 3.10592428843E-01 OK ( 5.05 sec) LiH-stress-pbe-uks.inp 1.15090744257E-01 OK ( 7.88 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.19 sec) SiC-stress-tpss.inp 1.33145056114E+00 OK ( 25.98 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490022E-01 OK ( 7.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-stress (183 of 259) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-3 (232 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088581 OK ( 2.77 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104161 OK ( 2.79 sec) H2O-hybrid-pbe0.inp -76.31995335312676 OK ( 2.79 sec) H2O-hybrid-b3lyp.inp -76.37338940401858 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hybrid-1 (218 of 259) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.29 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 ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-9 (221 of 259) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/optimize_input/regtest-1 (233 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-spin-spin-1 (234 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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 ( 0.57 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232903 OK ( 0.74 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232908 OK ( 0.77 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.34 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.31 sec) o2_ot_refine_3.inp -31.60858514413055 OK ( 0.49 sec) o2_ot_refine_4.inp -31.58768162895354 OK ( 0.39 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.20 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.16 sec) h2o_ot_precond_4.inp -15.85782186391540 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-properties/resp (235 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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 ( 0.31 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-11 (223 of 259) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-2 (236 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321605E+03 OK ( 0.90 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/optimize_input/regtest-1 (233 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-1 (237 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 0.96 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 0.54 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 0.50 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 0.61 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/Fist/regtest-field (238 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.71 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.22 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/FE/regtest-3 (239 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775489 OK ( 1.18 sec) 2gly_CI-NEB.inp -0.18925537289868 OK ( 1.38 sec) 2gly_EB-NEB.inp 49.32408422891431 OK ( 1.34 sec) 2gly_IT-NEB.inp 0.38518828458693 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-optbas (240 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 1.73 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 0.81 sec) H2-rtp.inp -0.90223968349592 OK ( 1.01 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.28 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.00 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rtp-1 (225 of 259) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-linearscaling (241 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.43 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.19 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744971 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SE/regtest-3-1 (237 of 259) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SWARM/regtest-glbopt-1 (242 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 1.60 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.17 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.47 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573168 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-cdft-3-1 (229 of 259) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.81 sec) ch4-gapw-issc-2.inp 0.1124123675279338E+01 OK ( 1.13 sec) no-gapw-issc-1.inp 0.2411285287438969E+03 OK ( 1.02 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.81 sec) he-polar-1.inp 0.136258E+02 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-spin-spin-1 (234 of 259) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/TAMC/regtest (243 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS (244 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/NEB/regtest-3 (245 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 7.32 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-13 (226 of 259) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lsroks (246 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.53 sec) CH3OH_periodic.inp 2.456029 OK ( 0.56 sec) graphite.inp -1.073313 OK ( 1.75 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.49 sec) graphite_REPEAT.inp 0.006058 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QMMM/QS/regtest-lrigpw (247 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 0.96 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.91 sec) h2o_pbe_mom_s2.inp -16.85959056543660 OK ( 1.11 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 0.97 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.14 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 0.92 sec) h2o_pbe_mom_t3.inp -16.82720533371029 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-mom-1 (230 of 259) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FE/regtest-2 (248 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383606358 OK ( 1.31 sec) 2gly_DIIS-NEB.inp -2.62726002522032 OK ( 1.53 sec) 2gly_DIIS-SD-NEB.inp -0.92697352458297 OK ( 1.18 sec) 2gly_DIIS-SD-2.inp -1.06490775750374 OK ( 1.60 sec) 2gly_DIIS-DNEB.inp -1.91989337360429 OK ( 1.34 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-2 (228 of 259) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-fftw (249 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.15 sec) be.inp -14.49107600944469 OK ( 9.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-as (224 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-libxc (250 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.32 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28421956E-01 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/SWARM/regtest-glbopt-1 (242 of 259) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.66 sec) w3-filter.inp -51.14051793253761 OK ( 1.13 sec) w3-filter-2.inp -78.30555080313481 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-linearscaling (241 of 259) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sto (251 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664280 OK ( 0.88 sec) 2gly_IT-NEB-res.inp 0.38518828458692 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NEB/regtest-3 (245 of 259) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.91 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.38 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-3 (227 of 259) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-4 (253 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/ATOM/regtest-libxc (250 of 259) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097454 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QMMM/QS/regtest-lrigpw (247 of 259) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-lsroks O2.inp -31.43642997434300 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/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_17-46-34/tests/QS/regtest-almo-trustr (254 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nlmo (255 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-ri (256 of 259) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-gal19 (257 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983240 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-fftw (249 of 259) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NNP/regtest-1 (258 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.58 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.69 sec) vib-mixed.inp 2160.693948 OK ( 3.60 sec) dip-mixed.inp -17.248506334912882 OK ( 0.91 sec) vib-int-mixed.inp 2284.489403 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ot-1-vib (216 of 259) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-as-1 (259 of 259) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171452 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/Fist/regtest-gal19 (257 of 259) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FE/regtest-2 (248 of 259) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845325 OK ( 1.62 sec) opt-1.inp -.46916008E+03 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-optbas (240 of 259) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.31 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/FE/regtest-3 (239 of 259) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/TAMC/regtest dimer.inp -31.336010761442054 OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/TAMC/regtest (243 of 259) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.98 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nmr-2 (236 of 259) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS C.inp -5.33863059845552 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS (244 of 259) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sto H2O_t1.inp -75.65968909943268 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-sto (251 of 259) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.79 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.78 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 0.74 sec) H2O-dft-ls-PROOT5.inp -17.031737600350329 OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154342 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154342 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154267 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910466 OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154342 OK ( 0.59 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154352 OK ( 0.65 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-dm-ls-scf-4 (253 of 259) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586604 OK ( 9.45 sec) Si-nlmos.inp 118.5296581662 OK ( 8.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-nlmo (255 of 259) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720082 OK ( 7.98 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943464 OK ( 8.10 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943458 OK ( 8.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-ri-laplace-mp2-cubic (252 of 259) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596795 OK ( 5.57 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840162866 OK ( 5.28 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269153 OK ( 3.32 sec) Cubic_RPA_CH3.inp -7.414901056475188 OK ( 6.63 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952498 OK ( 4.89 sec) RPA_kpoints_H2O.inp -17.384612021186626 OK ( 34.75 sec) RPA_kpoints_H2O_batched.inp -17.384612021323626 OK ( 67.40 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519627 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-rpa-cubic-scaling (168 of 259) done in 140.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.00 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.21 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.76 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 26.02 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.31 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_17-46-34/tests/NNP/regtest-1 (258 of 259) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 9.81 sec) FHchain-dogleg.inp -99.282984855903962 OK ( 21.02 sec) water-ionic-md-cauchy.inp -33.942337065602644 OK ( 3.57 sec) ice-block-diag-trustr.inp -137.557304501038175 OK ( 12.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-almo-trustr (254 of 259) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357287 OK ( 2.83 sec) H2O-hfx-identity.inp -75.70775582870716 OK ( 2.42 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303450085 OK ( 11.04 sec) H2O-hybrid-b3lyp.inp -76.15358900493862 OK ( 0.90 sec) CH-hfx-ri-mo.inp -37.91967383840181 OK ( 0.69 sec) CH-hfx-ri-rho.inp -38.26006228355782 OK ( 4.83 sec) CH3-ADMM.inp -7.36918928538484 OK ( 4.03 sec) CH3-hfx-converged.inp -7.21317273074086 OK ( 14.33 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949195849 OK ( 20.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-hfx-ri (256 of 259) done in 65.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 3.16 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.87 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 2.89 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.12 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 3.51 sec) h2_gapw_2-4.inp 10.57997133 OK ( 3.42 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 2.67 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.54 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 2.80 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.99 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 3.16 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 3.07 sec) h2_gpw_pp_2-2.inp -1.12622646044779 OK ( 2.15 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.19 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 2.56 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.32 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 2.73 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.71 sec) h2o_gapw_2-2.inp -76.01197041050607 OK ( 3.02 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.08 sec) ch2_gapw_2-3.inp -38.91914381184199 OK ( 5.37 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.24 sec) ch2_gapw_pp_2-3.inp -6.51646227467113 OK ( 5.46 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.46 sec) ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 5.21 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/tests/QS/regtest-as-1 (259 of 259) done in 95.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2021-01-24_17-46-34 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=96.37, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=36.44, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=25.844199999999944, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.43249999999998, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.518000000000011, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.4720000000000075, 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; 16min Status: OK -------------------------------------------------------------------------- Regtest took 952.00 seconds. -------------------------------------------------------------------------- Sun Jan 24 18:02:25 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-01-24 18:02:25+00:00