StartDate: 2020-07-11 11:30:51+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: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids Trying to pull image cp2k-toolchain-gcc5... success :-) Trying to pull image cp2k-gcc5... image not found. #################### Building Image cp2k-gcc5 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc5-arch-132:gittree-8708245-buildargs-c360d7b Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 8b6fc6963112 Step 3/9 : WORKDIR /workspace ---> Using cache ---> aa733e04ecb0 Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> fda777beb142 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> 7d613c4ab073 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> f1781a4d6b9d Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in c50f32047208 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' Warming cache by trying to compile... done. Removing intermediate container c50f32047208 ---> 6a49c0cf063c Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 997f3968b778 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 20b59a073184 Removing intermediate container 20b59a073184 ---> adda5f414048 Successfully built adda5f414048 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc5-arch-132:gittree-0916c5d-buildargs-547dcb0 Pushing image cp2k-gcc5... done. #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Jul 11 11:47:09 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09 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: f048338a4f395105ed73d1f245e5f5cb8ae21469 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: QM/MM: Add error message for required COMMENSURATE grids --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/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 (0x00007ffe10ffd000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f9bf3eec000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f9bf3ce8000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f9bf3ac9000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f9bf36c7000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f9bf34c0000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f9bf121a000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f9bf0e91000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007f9bf0b60000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f9bf07c2000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f9bf0593000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f9bf037b000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f9beff8a000) /lib64/ld-linux-x86-64.so.2 (0x00007f9bf7fdd000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f9befbab000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f9bef96b000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/test/UNIT/parallel_rng_types_unittest (1 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/UNIT/parallel_rng_types_unittest (1 of 251) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/test/UNIT/libcp2k_unittest (2 of 251) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/test/UNIT/grid_collocate_unittest (3 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/UNIT/grid_collocate_unittest (3 of 251) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-corr_dipm (4 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-gapw (5 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/UNIT/libcp2k_unittest (2 of 251) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rs-dhft (6 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sos-mp2-lr (7 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rpa-lr (8 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-lr (9 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-xastdp (10 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-negf (11 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-negf-fft (12 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa-axk (13 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa-rse (14 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-hirshfeld (15 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-embed (16 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pod (17 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-1 (18 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-2 (19 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 1.97 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.59 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.63 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.48 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.42 sec) HeH-cdft-3.inp 1.197176195595 OK ( 0.52 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-hirshfeld (15 of 251) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-3 (20 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144206 OK ( 7.34 sec) H2O-srLDAlrMP2.inp -14.953293495364374 OK ( 7.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rs-dhft (6 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-diag (21 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774934 OK ( 13.51 sec) Cubic_RPA_RSE_H2.inp -1.174785704119250 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa-rse (14 of 251) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-1 (22 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660501 OK ( 13.22 sec) H2O-sos-mp2-lr.inp -16.861066997406542 OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sos-mp2-lr (7 of 251) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-2 (23 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.95 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 21.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-corr_dipm (4 of 251) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-3 (24 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261807 OK ( 7.31 sec) H2O-mp2-gpw-lr.inp -16.964068900722364 OK ( 5.23 sec) H2O-ri-mp2-lr.inp -16.861821881784433 OK ( 8.70 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031785 OK ( 16.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-lr (9 of 251) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-4 (25 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621271 OK ( 9.28 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017385 OK ( 6.28 sec) H2O-rpa-axk-lr.inp -16.840956522841147 OK ( 18.80 sec) H2O-rpa-cubic-lr.inp -16.867724875642359 OK ( 10.73 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752429 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rpa-lr (8 of 251) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-5 (26 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-negf li_chain.inp - OK ( 51.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-negf (11 of 251) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-strong (27 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 1.51 sec) H2O-32-xtb-ls-2.inp -46.150675466617464 OK ( 0.68 sec) H2O-32-xtb-ls-3.inp -92.315985244652211 OK ( 0.48 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.73 sec) H2O-32-xtb-ls-5.inp -92.315984900840121 OK ( 0.84 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.85 sec) H2O-32-xtb-ls-7.inp -92.315984880279260 OK ( 0.74 sec) H2O-32-xtb-ls-8.inp -92.315984903564328 OK ( 0.80 sec) H2O-xtb-tc2-1.inp -92.315984177510956 OK ( 0.77 sec) H2O-xtb-tc2-2.inp -92.315984177511311 OK ( 0.73 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.39 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649122 OK ( 0.46 sec) h2o_vib.inp 1465.675518 OK ( 3.84 sec) tmol.inp -41.908538858132403 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-4 (25 of 251) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-5 (28 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 58.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-negf-fft (12 of 251) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Pimd/regtest-1 (29 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411403824 OK ( 33.84 sec) RPA_AXK_H2O_svd.inp -17.230359328506744 OK ( 31.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa-axk (13 of 251) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Pimd/regtest-2 (30 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.86 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.10 sec) H2O-field.inp - OK ( 8.64 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.82 sec) HF-field.inp -5.62817044142138 OK ( 1.93 sec) HF-field-gopt.inp -5.66007154421680 OK ( 0.85 sec) HF-field-debug.inp - OK ( 10.50 sec) HF-dfilter-debug.inp - OK ( 5.61 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.68 sec) HF-dfield.inp -5.66099020966660 OK ( 0.84 sec) HF-dfield-debug.inp - OK ( 6.28 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248325796 OK ( 1.78 sec) HF-loc-field-debug.inp - OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-2 (23 of 251) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-grad (31 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 1.11 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.54 sec) He2H-cdft-state-1b.inp 0.515235783263 OK ( 4.69 sec) He2H-cdft-state-2a.inp 1.994632273719 OK ( 3.99 sec) He2H-cdft-state-2b.inp 1.852668458862 OK ( 1.96 sec) He2H-mixed-cdft-1.inp -6.84813719566999 OK ( 1.67 sec) He2H-mixed-cdft-2.inp -7.90368523755088 OK ( 1.65 sec) He2H-mixed-cdft-3.inp -5.78009324695395 OK ( 1.40 sec) He2H-mixed-cdft-4.inp -6.73674733780335 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-5 (28 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-2 (32 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-3 NdF3.inp -16.30904020314351 OK ( 0.31 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.47 sec) h2o_emd.inp -5.76683221354591 OK ( 3.45 sec) si8_wan.inp -14.36403406802527 OK ( 2.47 sec) si_kp.inp -14.75266668155261 OK ( 5.16 sec) tmol.inp -41.90853885813245 OK ( 0.87 sec) ch2o.inp -7.84456570305607 OK ( 0.28 sec) ch2o_print.inp -7.84456570305607 OK ( 0.43 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.31 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.75 sec) ch2o_loc.inp -13.55045387785832 OK ( 1.61 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.97 sec) si_print.inp -14.75266668154345 OK ( 4.75 sec) si_band.inp -14.75266668154345 OK ( 4.93 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.35 sec) graphite-stm.inp -7.91352193418851 OK ( 20.36 sec) si_dos.inp -14.75266668154345 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-3 (24 of 251) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-2 (33 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 42.44 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 43.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-3 (20 of 251) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-2 (34 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720717379 OK ( 12.79 sec) bn.inp -50.599959228811841 OK ( 15.02 sec) BNH2-sheet.inp -13.641848377424139 OK ( 25.59 sec) FH-chain.strong.inp -98.638850796748187 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-strong (27 of 251) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-3 (35 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.26 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.34 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.23 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.92 sec) tmol.inp -41.90853885813245 OK ( 0.74 sec) h2.inp -1.03458111733093 OK ( 0.36 sec) h2_kab.inp -0.99816595710836 OK ( 0.40 sec) h2o-md.inp -185.14802701162756 OK ( 13.26 sec) h2o_str.inp -5.76547341028038 OK ( 4.98 sec) h2o-atprop.inp -185.16704903779581 OK ( 14.51 sec) h2o-atprop0.inp -187.45499307089051 OK ( 3.05 sec) si_geo.inp -14.55678348978413 OK ( 3.67 sec) si_kp.inp -14.75431646565681 OK ( 47.99 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-1 (22 of 251) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-p-efield (36 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 11.75 sec) h2o_polar.inp 0.164538039002E+02 OK ( 14.95 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.60 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.81 sec) h2o_gga.inp 0.163373158129E+02 OK ( 34.28 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 37.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-1 (18 of 251) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-stress (37 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846777 OK ( 3.06 sec) He2-cdft-diag-1.inp -4.526329437291767 OK ( 3.42 sec) He2-cdft-diag-2.inp -4.526329530761112 OK ( 3.23 sec) He2-mixed-cdft-diag-1.inp 444.493157682012 OK ( 2.06 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.22 sec) He2-mixed-cdft-diag-3.inp 444.493471275988 OK ( 1.92 sec) He2-mixed-cdft-diag-5.inp 444.493471275989 OK ( 2.17 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 2.29 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 1.97 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112990135 OK ( 3.28 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418127905 OK ( 2.58 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790043529 OK ( 1.94 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521788 OK ( 17.45 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335494111 OK ( 15.40 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075427872 OK ( 19.61 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177741 OK ( 18.73 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401502 OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-diag (21 of 251) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa (38 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 15.20 sec) hellium-pbe-4A.inp -4.96152027219932 OK ( 30.38 sec) hellium-pbe-5A.inp -4.96149931117370 OK ( 23.47 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 17.72 sec) furane-pbe-4A.inp -80.83277823390864 OK ( 47.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pod (17 of 251) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kg (39 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.75 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.62 sec) H2O-B3LYP-full.inp 519.822873 OK ( 11.00 sec) H2O-B3LYP-full-restart.inp - OK ( 1.25 sec) CO-PBE0.inp 519.471902 OK ( 7.39 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 19.34 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.99 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 7.06 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.02 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.55 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.71 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 25.95 sec) CH3-PBE-uks.inp 265.243341 OK ( 28.72 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.87 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-xastdp (10 of 251) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ec (40 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918418 OK ( 9.28 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918417 OK ( 10.77 sec) CH3-BP-CAUCHY.inp -7.34857884918416 OK ( 10.70 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959339 OK ( 6.93 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 13.72 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 3.85 sec) O2-triplet-ADMMS.inp -31.32005439231648 OK ( 33.18 sec) MD-1.inp -8.05212222518289 OK ( 23.95 sec) H2-geo-ALL.inp -1.15560300364709 OK ( 16.32 sec) MD-2-ALL.inp -8.05318571872201 OK ( 18.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-gapw (5 of 251) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-4 (41 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331224348E+02 OK ( 38.10 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 46.16 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 16.72 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 51.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-debug-2 (19 of 251) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-8 (42 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.01 sec) ch2o_t2.inp 0.241502E+00 OK ( 21.58 sec) ch2o_t3.inp 0.183087E+00 OK ( 10.08 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-3 (35 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-3 (43 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 39.08 sec) ice.inp -46.31849039724644 OK ( 13.53 sec) ice2.inp -46.30633640910417 OK ( 34.87 sec) Ru_geo.inp -7.01246011344470 OK ( 24.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/xTB/regtest-5 (26 of 251) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-3 (44 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545758E-01 OK ( 5.51 sec) H2O_stress_numdiag_mme.inp 7.69447587E-02 OK ( 12.23 sec) H2_stress_num.inp -3.92969742E+00 OK ( 18.47 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 14.41 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 16.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-stress (37 of 251) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-5 (45 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454121 OK ( 15.61 sec) H2O_grad_gpw.inp -16.990049467069433 OK ( 13.89 sec) H2_H2_no_freeHFX.inp -2.307711033963762 OK ( 8.86 sec) O2_dyn.inp -31.519148246528527 OK ( 9.22 sec) O2_dyn_mme.inp 0.50585576 OK ( 16.88 sec) CH_dyn_screen.inp -5.700371305107454 OK ( 12.76 sec) MOM_MP2_geoopt.inp -13.969021684915043 OK ( 13.34 sec) H2O_MD_mme.inp -17.056807611798529 OK ( 22.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-grad (31 of 251) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx (46 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 13.90 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110438 OK ( 14.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-3 (44 of 251) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-2 (47 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379991 OK ( 1.42 sec) H2O-sl.inp -16.68704759379986 OK ( 2.02 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 1.30 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 2.03 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.56 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-2 (47 of 251) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-7-1 (48 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385555280 OK ( 15.82 sec) H2O_H2_pbe_mp2.inp -18.317851247001869 OK ( 22.36 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684016697 OK ( 8.00 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805929734 OK ( 61.70 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711873 OK ( 9.31 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558136 OK ( 8.85 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244820 OK ( 16.01 sec) H2O_H2_pbe_grid.inp -18.324624975505365 OK ( 15.84 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387244 OK ( 7.57 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378161 OK ( 8.06 sec) H_H_given_embed.inp -0.490806789474779 OK ( 2.88 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765707 OK ( 26.12 sec) H2O_H2_pbe_FAB.inp -18.382658543410930 OK ( 23.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-embed (16 of 251) done in 232.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mom-2 (49 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kg H2_MD.inp -3.154885001565708 OK ( 13.53 sec) H2_MD-2.inp -3.154886959835535 OK ( 11.36 sec) H2_MD-3.inp -2.128219668106002 OK ( 8.34 sec) H2-libxc.inp -3.045353063882920 OK ( 0.93 sec) H2-libxc-ot.inp -3.045353063674086 OK ( 3.11 sec) H2-libxc-diag.inp -3.045353063886826 OK ( 1.75 sec) geo-phase-1.inp -2.229629395699651 OK ( 16.97 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715087444322 OK ( 0.93 sec) H2_KG-2.inp -3.226998426836383 OK ( 3.29 sec) H2_H2O-xcLC.inp -18.143825548681047 OK ( 1.43 sec) H2_H2O-xcLLP.inp -18.143534965542123 OK ( 1.22 sec) H2_H2O-xcPW86.inp -18.143043341041878 OK ( 1.27 sec) H2_H2O-xcPW91.inp -18.142668217740251 OK ( 1.36 sec) H2_H2O-xcT92.inp -18.143724635395152 OK ( 1.43 sec) H2_H2O_ks.inp -18.130229623675433 OK ( 3.68 sec) H2_H2O_lsks.inp -18.130225855669227 OK ( 2.67 sec) H2-none.inp -3.359679984898393 OK ( 1.96 sec) H2_H2O-vdW.inp -18.149003391709417 OK ( 1.40 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.17 sec) H2_H2O-kglri.inp -18.315743028505729 OK ( 7.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kg (39 of 251) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw (50 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375788 OK ( 10.38 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243668 OK ( 9.06 sec) RI_RPA_CH3.inp -7.415612316027773 OK ( 12.60 sec) RI_RPA_H2O_SYRK.inp -17.145691221375792 OK ( 10.44 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 4.30 sec) RI_RPA_H2O_minimax.inp -17.145691263471004 OK ( 9.49 sec) RI_RPA_H2O_PBE0.inp -17.122863632433297 OK ( 10.89 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055319 OK ( 14.02 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743849 OK ( 5.07 sec) RI_RPA_H2O_svd.inp -17.145632690184605 OK ( 10.08 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845462 OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-rpa (38 of 251) done in 110.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153569 OK ( 1.46 sec) H2_H2O_ec.inp -18.464108628179289 OK ( 3.50 sec) H2_H2O_ecprim.inp -18.407102543305840 OK ( 3.38 sec) 2H2O_ecmao.inp -34.083890171069804 OK ( 11.85 sec) 2H2O_ecmao2.inp -34.502458683543310 OK ( 60.05 sec) H2O_ec.inp -17.262953794247277 OK ( 2.68 sec) HF_ec_dipole.inp -24.891706036835380 OK ( 6.57 sec) HF_ec_field.inp -24.890870603139486 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ec (40 of 251) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rel (51 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-qps (52 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328104 OK ( 1.77 sec) H2O_pao_exp.inp -17.202700832967238 OK ( 8.66 sec) H2O_pao_fock.inp -17.202700809207577 OK ( 19.55 sec) H2O_pao_rotinv.inp -17.202692125279846 OK ( 41.79 sec) H2O_pao_eq_prim.inp -17.202700829853733 OK ( 0.82 sec) H2O_pao_gth.inp -17.202684748186648 OK ( 18.36 sec) H2O_pao_exp_cluster.inp -17.202700830166091 OK ( 1.07 sec) H2O_pao_exp_cluster_sp.inp -17.202701914271373 OK ( 0.81 sec) H2O_pao_exp_sp.inp -17.202700151461976 OK ( 0.79 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.12 sec) H2O_pao_exp_hybrid.inp -17.202700830086066 OK ( 3.82 sec) H2O_pao_fock_hybrid.inp -17.202700806800493 OK ( 5.56 sec) H2O_pao_rotinv_hybrid.inp -17.202694072153545 OK ( 16.31 sec) H2O_pao_gth_hybrid.inp -17.202681595946519 OK ( 2.22 sec) H2O_ref2.inp -17.202822380855658 OK ( 1.70 sec) H2O_pao_rotinv_restart.inp -17.202811345562672 OK ( 1.80 sec) H2O_pao_check_grad.inp - OK ( 9.95 sec) H2O_pao_mixing.inp -17.204697953018297 OK ( 13.14 sec) H2O_pao_minimal.inp -17.140031230470612 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-2 (33 of 251) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-1 (53 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 25.71 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 22.50 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 38.98 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 25.30 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 27.53 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 23.89 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 17.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-2 (34 of 251) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-1 (54 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861149 OK ( 2.78 sec) H2O-field-gopt-lsd.inp -16.84348812829949 OK ( 5.26 sec) H2O-field.inp -15.90320150373301 OK ( 0.77 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 1.29 sec) HF-field.inp -24.70767796237130 OK ( 6.29 sec) HF-field-gopt.inp -24.70292863028828 OK ( 18.42 sec) HF-field-debug.inp - OK ( 34.65 sec) HF-dfilter-debug.inp - OK ( 14.71 sec) HF-dfield-gopt.inp -24.70417205608773 OK ( 13.28 sec) HF-dfield.inp -24.70404339826426 OK ( 6.56 sec) HF-dfield-debug.inp - OK ( 24.84 sec) HF-loc-field.inp -24.70412191165751 OK ( 6.71 sec) HF-loc-field-gopt.inp -24.72100063320921 OK ( 20.08 sec) HF-loc-field-debug.inp - OK ( 15.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-p-efield (36 of 251) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-3 (55 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 13.00 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606965 OK ( 15.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-1 (53 of 251) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-slab (56 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.88 sec) hcn_ts_r.inp 0.0841824086 OK ( 4.75 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.99 sec) hcn_ts_fix_e.inp -0.0641024283 OK ( 9.73 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.81 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.20 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.73 sec) hcn_md.inp -16.50121471895417 OK ( 6.02 sec) hcn_meta_coord.inp -16.65113632013811 OK ( 6.47 sec) hcn_meta_chaincoord.inp -16.64019903493703 OK ( 6.91 sec) hcn_meta_chaincoord_kind.inp -16.64019903493717 OK ( 6.25 sec) H2O_meta_pop.inp -17.15519749100309 OK ( 6.38 sec) H2O_meta_langevin.inp -17.16840571826374 OK ( 7.03 sec) Au13ico_mtd.inp -433.32355790139582 OK ( 14.71 sec) Au12_rmsd_AB_mtd.inp -397.79481882170791 OK ( 11.26 sec) Au12_rmsd_A_mtd.inp -397.77606915974263 OK ( 11.01 sec) H2O-tpss_lsd.inp -34.34058398103667 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-3 (43 of 251) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-pseudo (57 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812563976 OK ( 4.82 sec) evGW_H2O_PBE.inp -17.052437673858538 OK ( 7.26 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859592777 OK ( 8.95 sec) evGW_OH_PBE.inp -16.414920515679277 OK ( 11.49 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185040968 OK ( 5.23 sec) G0W0_H2O_PBE_periodic.inp -17.144843116437631 OK ( 10.90 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.24 sec) evGW_OH_PBE_svd.inp -16.452864482276297 OK ( 9.23 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671200765 OK ( 4.23 sec) scGW0_H2O_PBE.inp -17.118441200805190 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw (50 of 251) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-scc (58 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.55 sec) si8_broy_stm.inp -30.92831595126396 OK ( 4.69 sec) si8_broy_wc.inp 1902.3467747916 OK ( 2.99 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 4.09 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.97 sec) si8_broy_dav_t300.inp -30.97124289407865 OK ( 4.64 sec) si8_broy_dav_t300_r.inp -31.06536104796945 OK ( 6.76 sec) si8_broy_dav_t5000_r.inp -31.15851464084280 OK ( 4.73 sec) si8_broy_dav_t300_lsd.inp -30.97300207097199 OK ( 8.42 sec) si8_broy_std_md.inp -31.06548770703474 OK ( 11.20 sec) si8_broy_dav_md.inp -31.07283550686798 OK ( 11.65 sec) si8_broy_davsparse_md.inp -31.06607603274018 OK ( 10.63 sec) si8_broy_ch.inp -30.95911274385515 OK ( 8.79 sec) mao_1.inp -34.30168601758757 OK ( 10.95 sec) mao_2.inp -34.30168601758758 OK ( 11.03 sec) mao_3.inp -34.30168601758767 OK ( 11.65 sec) mao_4.inp -16.76483187199733 OK ( 12.39 sec) mao_5.inp -17.15424637321069 OK ( 3.06 sec) local_energy.inp -34.30165995965540 OK ( 4.03 sec) local_stress.inp -31.06560242697213 OK ( 13.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-8 (42 of 251) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-scc-2 (59 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650721 OK ( 4.84 sec) si8_kerker.inp -31.15224294859122 OK ( 4.29 sec) si8_pulay.inp -31.16058546019782 OK ( 4.62 sec) si8_broy.inp -31.14863007620940 OK ( 4.82 sec) si8_pulay_md.inp -31.16148751713621 OK ( 16.90 sec) si8_pulay_skip.inp -31.16145405092694 OK ( 7.71 sec) si8_pulay_reduce.inp -31.16058546019741 OK ( 4.50 sec) si8_pulay_restore.inp -31.16058546019735 OK ( 4.63 sec) si8_pulay_inverse.inp -31.16058546019777 OK ( 4.52 sec) si8_pulay_inv_dbcsr.inp -31.16058546019514 OK ( 4.62 sec) si8_pulay_off.inp -33.01431207828239 OK ( 4.40 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986727 OK ( 4.49 sec) si8_pulay_mocubes.inp -31.16058546019692 OK ( 4.58 sec) si7c_kerker_test4.inp -32.89092890929142 OK ( 5.18 sec) si7c_kerker_test4_nopmix.inp -32.96309487122833 OK ( 4.91 sec) si7c_pulay_gapw.inp -32.83710556026519 OK ( 6.70 sec) si7c_broy_gapw.inp -32.76991775845819 OK ( 7.93 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208418 OK ( 9.36 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 1.74 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873964 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-5 (45 of 251) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-3 (60 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.99 sec) H2O-6.inp -17.14603641519599 OK ( 0.74 sec) H2-geo-1.inp -0.58531808516243 OK ( 0.81 sec) H2-geo-2.inp -1.12365243716355 OK ( 2.26 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.34 sec) H2-geo-4.inp -1.09108573600835 OK ( 6.34 sec) H2-geo-5.inp -1.15154865139823 OK ( 16.45 sec) Cu.inp -64.51883502594852 OK ( 1.32 sec) H2O-debug-1.inp -8.12084591824421 OK ( 2.45 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.34 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.86 sec) H2O-debug-4.inp -15.74262975093194 OK ( 0.90 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 6.12 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 13.79 sec) H2O-debug-7.inp -34.01122049555106 OK ( 11.72 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.15 sec) test-pdb.inp -115.77996962531016 OK ( 3.50 sec) H2O+SC.inp - OK ( 2.23 sec) spin_restraint.inp -4.63868802468275 OK ( 2.97 sec) H2O-meta_g.inp -17.16168353866057 OK ( 4.49 sec) H2O-meta_hydro.inp -77.65379785768575 OK ( 4.24 sec) H2O-7.inp -17.14737299451046 OK ( 1.90 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 1.63 sec) H2O_wavelet_free2.inp -16.58217277110848 OK ( 1.53 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.15 sec) NO2-EFG-1.inp 0.2895206349767268E+00 OK ( 0.94 sec) H2O-8.inp -16.99998002341539 OK ( 1.12 sec) H2O-9.inp -17.16151288983830 OK ( 5.06 sec) H.inp -0.40345508311902 OK ( 0.90 sec) basis_none_1.inp -17.10569678759882 OK ( 13.27 sec) basis_none_2.inp -17.11076726695867 OK ( 10.51 sec) cell-1.inp -21.0495583581 OK ( 1.05 sec) cell-2.inp -21.0496558677 OK ( 0.86 sec) He3_multi_ddapc.inp -7.33496693767923 OK ( 1.51 sec) N.inp -9.66927782045849 OK ( 0.72 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.77 sec) h2o-otdiag.inp -17.09951347030333 OK ( 2.14 sec) h2o-diag.inp -16.10105776251690 OK ( 0.36 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.85 sec) h2o-otdiag-lsd.inp -12.43939517338369 OK ( 2.50 sec) H2O-extpot.inp -17.140002715570905 OK ( 5.69 sec) H-extpot.inp 0.367583149161542 OK ( 2.05 sec) H2O-analytic_vee.inp -17.165089831921179 OK ( 7.55 sec) H2O-read_cube.inp -17.165069594404592 OK ( 2.77 sec) 2H2O_meta_welltemp.inp -34.16302155139627 OK ( 2.97 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 1.51 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-4 (41 of 251) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot (61 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-3 cc1.inp -45.38964266770520 OK ( 35.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-3 (55 of 251) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-1 (62 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rel h2o-1.inp -75.93975427735801 OK ( 6.07 sec) h2o-2.inp -75.93978939363940 OK ( 5.42 sec) h2o-3.inp -75.94409355474635 OK ( 18.90 sec) h2o-4.inp -75.95928403998056 OK ( 20.34 sec) h2o-5.inp -75.51398967093087 OK ( 18.20 sec) Hg_rel.inp -19596.66535612139342 OK ( 30.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rel (51 of 251) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-1 (63 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.40 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.07 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.32 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.54 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.99 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.37 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.38 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.40 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.35 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.54 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.98 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.20 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.00 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.89 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.99 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.43 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.20 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.57 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.53 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.56 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.28 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.50 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.42 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.11 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.42 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.39 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.19 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.28 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.56 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.30 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.45 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.39 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.73 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.79 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.62 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.44 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.91 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.99 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.69 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.61 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.51 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.47 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.26 sec) UO2-4x4x4-core-shell-debug.inp 0.0000136938 OK ( 2.31 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.28 sec) UO2-4x4x4-autofit.inp -948.240950200380212 OK ( 1.36 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.39 sec) UO2-2x2x2-coord-0.inp -77.461096471996441 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996470 OK ( 0.20 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.15 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-7-1 (48 of 251) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-3 (64 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 45.91 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.52 sec) w512_pint_nose.inp 9.5780711530210674 OK ( 2.63 sec) w512_pint_gle.inp -3.5646497002020934 OK ( 4.35 sec) w512_pint_pile.inp 3.1079980573539059 OK ( 6.35 sec) w512_pint_piglet.inp 218.99114652708715 OK ( 35.62 sec) w512_pint_qtb_fp0.inp 3.1097152626530322 OK ( 6.32 sec) w512_pint_qtb_fp1.inp 3.1102704018036702 OK ( 6.80 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048595 OK ( 7.48 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.65 sec) he32_density.inp -2.1415575929544185E-005 OK ( 6.98 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.54 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.85 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.65 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 27.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Pimd/regtest-2 (30 of 251) done in 286.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-3 (65 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 18.96 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 19.39 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146384 OK ( 25.50 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 29.48 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153635 OK ( 25.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mom-2 (49 of 251) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-opt (66 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 2.37 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 2.24 sec) H2O-hfx-3.inp -75.90339016479545 OK ( 2.31 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.35 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.89 sec) H2O_pw.inp -3.7204188635 OK ( 3.98 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.74 sec) H2O_pw_b.inp -1.9046706475 OK ( 3.78 sec) 4H2O-disk.inp -301.75610704462036 OK ( 7.18 sec) 4H2O-mix-disk-ram.inp -301.75610704461565 OK ( 6.96 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462105 OK ( 17.16 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.60 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.85 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.48 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 2.19 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.92 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 5.64 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.15 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.09 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx (46 of 251) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-block (67 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 58.94 sec) Ar_2.inp -1055.79170847234991 OK ( 3.27 sec) Ar_3.inp -1055.30526447111197 OK ( 4.09 sec) Al_1_4.inp -8.27931596226241 OK ( 32.62 sec) H_sym.inp - OK ( 3.13 sec) cc1.inp -45.64761389790403 OK ( 32.43 sec) cc2.inp -46.03625569798449 OK ( 34.30 sec) C_bs.inp -11.26359819446579 OK ( 6.61 sec) C_band1.inp -45.08915810850321 OK ( 12.01 sec) C_band2.inp -45.08915810850322 OK ( 10.93 sec) C_band3.inp -45.08903830920742 OK ( 13.93 sec) ccn1.inp 12.8456 OK ( 10.37 sec) ccn2.inp 12.8456 OK ( 15.81 sec) ccn3.inp 3.7586 OK ( 5.72 sec) ccn4.inp 3.7586 OK ( 9.42 sec) cc2_lri.inp -55.63725191017083 OK ( 20.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-2 (32 of 251) done in 281.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ls-rtp (68 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.30 sec) h2o_pint_qs_nve.inp -17.137404051037056 OK ( 12.76 sec) h2o_pint_qs_nose.inp -17.129537082566632 OK ( 10.67 sec) h2o_pint_qs_nose_restart.inp -17.129536882619895 OK ( 10.70 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.20 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.14 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.14 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544185E-005 OK ( 51.66 sec) he32_only_restart.inp -1.4377236656991902E-005 OK ( 51.27 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.98 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 50.13 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 48.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Pimd/regtest-1 (29 of 251) done in 326.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest-force-mixing (69 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083295858 OK ( 10.71 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158591 OK ( 36.76 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.14 sec) H2O-ADMMS.inp -16.85334183947308 OK ( 4.35 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 29.86 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257304 OK ( 39.33 sec) O2-triplett-ADMMS.inp -31.21968910720970 OK ( 8.09 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-qps (52 of 251) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-xc (70 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.70 sec) H+.TI.inp 0.01842623370778 OK ( 0.64 sec) He2H-.inp -0.64219584509855 OK ( 0.45 sec) H+-bloechl.inp 0.01842328533404 OK ( 0.37 sec) He2H-bloechl-md.inp -0.53855807719573 OK ( 0.99 sec) He2H-bloechl.inp -0.33998448719816 OK ( 0.45 sec) H2O-bloechl.inp -17.15579833528834 OK ( 2.59 sec) H2O-bloechl-Spl.inp -17.15578542650909 OK ( 2.89 sec) H2O-bloechl-restraint.inp -17.14839328266725 OK ( 3.17 sec) CN.inp 0.751382 OK ( 0.54 sec) rsgrid-dist-1.inp -1.71460241038283 OK ( 2.76 sec) 2H2O_bsse.inp -0.000221 OK ( 1.42 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.99 sec) 3H2O_bsse.inp -1.271011 OK ( 2.64 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.61 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.36 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 1.02 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.77 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.40 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.88 sec) H2O-ata.inp -17.14619644944913 OK ( 1.18 sec) CN-lowdin.inp 1.000000 OK ( 0.48 sec) H-ROKS.inp -0.47437344093798 OK ( 0.71 sec) N-ROKS.inp -9.72861898224371 OK ( 1.05 sec) O2-ROKS.inp -31.86289250218325 OK ( 3.13 sec) H+solv1.inp -0.10460403923664 OK ( 2.20 sec) H2O-solv.inp -14.76967241543428 OK ( 2.35 sec) H2O-solv2.inp -14.76967241543433 OK ( 2.87 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.52 sec) dynamics.inp -15.53408184290987 OK ( 0.40 sec) CH3OH.inp - OK ( 0.58 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 3.06 sec) rsgrid-dist-3.inp -16.47649111001136 OK ( 2.79 sec) dynamics-2.inp -17.19699427513620 OK ( 2.19 sec) ghost_overlap.inp -17.10554013359495 OK ( 1.82 sec) ghost_overlap_vdw.inp -17.10561530430219 OK ( 2.01 sec) NO2-mulliken.inp 1.000000 OK ( 2.95 sec) NO2-lowdin.inp 1.000000 OK ( 3.60 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.88 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 6.75 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 14.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-3 (60 of 251) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-wfn-fitting (71 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.70 sec) base2.inp -4.08611630192434 OK ( 3.69 sec) base3.inp -4.08519715577319 OK ( 7.51 sec) str1.inp -4.08612900850098 OK ( 7.58 sec) str2.inp -32.67544573650540 OK ( 45.47 sec) str3.inp -4.08521550626912 OK ( 43.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-scc-2 (59 of 251) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt (72 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.69 sec) NO2_lsd.inp -41.80953286582694 OK ( 1.98 sec) Ar-2.inp -21.04944231395059 OK ( 0.63 sec) Ar-3.inp -21.04610871679242 OK ( 0.45 sec) H2O_tddfpt.inp - OK ( 2.95 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 6.79 sec) Ar-4.inp -21.02354170107191 OK ( 1.29 sec) Ar-5.inp -20.99356122928005 OK ( 0.68 sec) pyridine.inp -57.88808976772812 OK ( 1.53 sec) Ar-12.inp -20.98454527375586 OK ( 0.21 sec) Ar-6.inp -63.10192148105367 OK ( 0.53 sec) Ar-7.inp -63.10192148105189 OK ( 0.48 sec) Ar-8.inp -63.10192148105189 OK ( 0.62 sec) Ar-9.inp -63.29915444324209 OK ( 0.81 sec) Ar-10.inp -63.29916456439324 OK ( 0.64 sec) Ar-11.inp -63.29916456439325 OK ( 0.71 sec) Ar-13.inp -21.19887770475345 OK ( 1.73 sec) K2.inp -0.37652979317666 OK ( 1.33 sec) H2.inp -1.06345574964567 OK ( 0.38 sec) H2O-geoopt.inp -17.15265559026891 OK ( 1.64 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.71 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.61 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.55 sec) H2-inpp.inp - OK ( 0.47 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.50 sec) core_pp_1.inp -17.06757316686475 OK ( 0.39 sec) core_pp_2.inp -16.52445511182576 OK ( 0.59 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.61 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.34 sec) H2O-none.inp -17.64549062000269 OK ( 0.41 sec) H2O-noheader.inp -17.64549062000269 OK ( 0.33 sec) h4.t1.inp -2.09271001057907 OK ( 0.39 sec) h4.t2.inp -1.16908577343929 OK ( 0.61 sec) h4.t3.inp -2.02728809228922 OK ( 0.60 sec) h4.t4.inp 2.20545334174385 OK ( 0.53 sec) h4.t5.inp -2.09271001057907 OK ( 0.61 sec) h2.t1.inp -1.13667556232085 OK ( 4.76 sec) h2.t2.inp -1.13667556232085 OK ( 4.67 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 22.22 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.82 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.78 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.88 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.95 sec) Ne_debug.inp -34.33457110264325 OK ( 3.59 sec) ghost_md.inp 0.00000000000000 OK ( 2.22 sec) hf.inp -19.51410572391973 OK ( 0.26 sec) He_PBE.inp -1.14398524502663 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-1 (62 of 251) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-stda (73 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672730 OK ( 33.14 sec) H2plus2_implicit_md.inp -0.480570779549112 OK ( 22.44 sec) Hplus_dbl_cstr_md.inp -0.240556884153737 OK ( 12.02 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 15.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-1 (63 of 251) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-libxc (74 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.43 sec) C2H4.inp -13.40449179131758 OK ( 2.06 sec) He2_ddapc_constraint.inp -5.12409717641127 OK ( 2.49 sec) He2_ddapc_constraint-2.inp -45.93902066920943 OK ( 2.68 sec) He2_ddapc_constraint-3.inp -6.83736408164549 OK ( 3.14 sec) He2_none.inp -5.14307655580281 OK ( 1.26 sec) He2_none_full_all.inp -5.14633419449024 OK ( 2.85 sec) He2_none_full_single.inp -5.14635296460536 OK ( 2.74 sec) He2_none_full_inverse.inp -5.14635321506721 OK ( 2.98 sec) He2_lumos.inp - OK ( 7.24 sec) H2O-geo-ot-evals.inp -16.79779859561373 OK ( 0.99 sec) H2O-geo-ot-mols.inp -33.56384349082394 OK ( 2.17 sec) H2O-geo-ot-pdos.inp -17.11010057083335 OK ( 4.50 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 3.26 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 5.83 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 6.12 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 5.16 sec) H2O-geo-ot-lumo-all.inp -17.08951226957508 OK ( 3.82 sec) sic_ddapc_rt.inp -13.49756236388671 OK ( 1.42 sec) He2_ddapc_constraint-4.inp -5.11306984458324 OK ( 3.74 sec) H2-BECKE-MD.inp -1.22343353229861 OK ( 13.13 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115983 OK ( 7.60 sec) sic_energy.inp -16.68885651353233 OK ( 0.66 sec) C2H4-elf.inp -13.40989428421622 OK ( 1.68 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.22 sec) He_a_xz.inp -2.79892418663775 OK ( 0.33 sec) He_a_yz.inp -2.79892418663775 OK ( 0.28 sec) He_a_xy.inp -2.79892418663775 OK ( 0.28 sec) He_a_x.inp -2.79892988624896 OK ( 0.34 sec) He_a_y.inp -2.79892988624896 OK ( 0.35 sec) He_a_z.inp -2.79892988624896 OK ( 0.35 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 3.18 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot (61 of 251) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-2 (75 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.44 sec) wfn_mix_1.inp -16.04727317022559 OK ( 1.94 sec) wfn_mix_2.inp -17.19408422718459 OK ( 8.61 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.71 sec) wfn_mix_loc-1.inp -16.86459883779009 OK ( 3.54 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 6.30 sec) wfn_mix_loc_mark-1.inp -16.75084004876559 OK ( 2.55 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.39 sec) H2O-delta-01.inp -16.81088193411485 OK ( 13.75 sec) H2O-delta-02.inp -17.17819891050900 OK ( 6.35 sec) H2O-delta-03.inp -16.81088185881686 OK ( 13.30 sec) H2O-delta-04.inp -17.17819854564586 OK ( 6.17 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.79 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-3 (64 of 251) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-1 (76 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.52 sec) geo_opt_cg_2pnt.inp -35.282422123859625 OK ( 0.44 sec) geo_opt_cg_fit.inp -35.282422125840043 OK ( 1.04 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.85 sec) geo_opt_lbfgs.inp -35.282422125160856 OK ( 0.26 sec) cell_opt_direct_bfgs.inp -35.644084205321597 OK ( 0.80 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340775 OK ( 0.97 sec) cell_opt_direct_cg_gold.inp -35.644084195146725 OK ( 2.98 sec) cell_opt_direct_lbfgs.inp -35.644084204227106 OK ( 0.46 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653827 OK ( 3.48 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151965409 OK ( 1.62 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937098 OK ( 4.26 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203094053 OK ( 3.37 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084185370033 OK ( 1.31 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.64 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242142 OK ( 0.53 sec) cs_geo_opt_cg_fit.inp -34.165775838192289 OK ( 1.61 sec) cs_geo_opt_cg_gold.inp -34.165775835825613 OK ( 1.46 sec) cs_geo_opt_lbfgs.inp -34.165775670048269 OK ( 0.26 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.86 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.77 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578719 OK ( 2.63 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212078 OK ( 0.48 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 2.01 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395703561052 OK ( 1.23 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859433167 OK ( 2.31 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395860992723 OK ( 1.68 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395835689621 OK ( 1.38 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266355 OK ( 0.52 sec) cell_sym_cubic.inp -129.122479140636187 OK ( 2.65 sec) cell_sym_hexagonal.inp -129.052065321726218 OK ( 3.40 sec) cell_sym_monoclinic.inp -129.286370311581379 OK ( 2.44 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702797035 OK ( 2.87 sec) cell_sym_none.inp -129.286370312919729 OK ( 2.83 sec) cell_sym_orthorhombic.inp -129.286369452828609 OK ( 3.04 sec) cell_sym_rhombohedral.inp -129.034371050819743 OK ( 2.36 sec) cell_sym_tetragonal_ab.inp -129.236924473180466 OK ( 2.62 sec) cell_sym_tetragonal_ac.inp -129.221951293491827 OK ( 2.65 sec) cell_sym_tetragonal_bc.inp -129.123186086823722 OK ( 2.61 sec) cell_sym_tetragonal.inp -129.236924433067003 OK ( 2.64 sec) cell_sym_triclinic.inp -129.286370309843932 OK ( 3.42 sec) cell_opt_constraint_none.inp -1210.562919202043759 OK ( 1.54 sec) cell_opt_constraint_xy.inp -1210.460826328496296 OK ( 2.07 sec) cell_opt_constraint_z.inp -1210.524637046886028 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-opt (66 of 251) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-2 (77 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418934 OK ( 14.98 sec) H2-block-02.inp -5.92585104418934 OK ( 14.94 sec) H2-block-03.inp -5.92585104418934 OK ( 15.14 sec) H2-block-04.inp -5.92585104418934 OK ( 15.14 sec) H2-block-05.inp -6.05772455352279 OK ( 3.55 sec) H2-block-06.inp -5.79943194410608 OK ( 31.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-block (67 of 251) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-12 (78 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903297 OK ( 6.42 sec) argon06.inp -85.18920856558402 OK ( 3.39 sec) argon07.inp -85.02497817793920 OK ( 10.46 sec) argon08.inp -85.02306261372577 OK ( 10.60 sec) argon09.inp -85.02787775598863 OK ( 4.20 sec) argon10.inp -85.02786470427050 OK ( 4.17 sec) argon11.inp -84.67837136855189 OK ( 11.26 sec) argon12.inp -84.67843111945230 OK ( 13.90 sec) argon13.inp -84.81673425609118 OK ( 6.56 sec) argon14.inp -84.69943317947224 OK ( 3.71 sec) argon-beef.inp -42.46387625350557 OK ( 13.78 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.43 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.49 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.32 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-3 (65 of 251) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lvlshift (79 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-1 c_1.inp -45.10384660417721 OK ( 10.92 sec) c_2.inp -45.68042106170508 OK ( 21.38 sec) c_3.inp -45.66762356227682 OK ( 12.98 sec) c_4.inp -45.66762356227675 OK ( 13.12 sec) c_5.inp -46.02680478900020 OK ( 7.62 sec) c_6.inp -45.65758013574263 OK ( 8.04 sec) c_gapw.inp -302.06260709151843 OK ( 15.64 sec) c_gapwxc.inp -45.66746891705036 OK ( 14.96 sec) cn_1.inp -49.27303752713761 OK ( 18.03 sec) c_dos.inp -45.65699752126623 OK ( 56.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kp-1 (54 of 251) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-plus_u (80 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.20 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.99 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 4.93 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 4.71 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.36 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.43 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 5.86 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.25 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.41 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.15 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.23 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt (72 of 251) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-3 (81 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.24 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.29 sec) H+.inp 0.23499952945092 OK ( 0.69 sec) ch2o-4.inp -5.75087369849491 OK ( 0.40 sec) ch2o-5.inp -5.75463063389096 OK ( 0.98 sec) ch2o.inp -5.75087391751537 OK ( 0.09 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754636 OK ( 0.11 sec) co.inp -5.04980895105759 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 3.35 sec) h2o-2.inp -130.54671457542989 OK ( 2.57 sec) h2o-3.inp -130.53135445145841 OK ( 3.04 sec) h2o-4.inp -130.55701202522678 OK ( 3.13 sec) h2o.inp -130.41378131485675 OK ( 1.45 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.83 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.24 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.16 sec) h2o-5.inp -130.55701160134765 OK ( 3.69 sec) test-lsd.inp -5.75878702495211 OK ( 0.68 sec) fa_atprop.inp -5.75463073188988 OK ( 0.19 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129305 OK ( 10.36 sec) h2o_md.inp -130.43511524968491 OK ( 6.68 sec) h2o_emd.inp -4.06522754234820 OK ( 2.44 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.96 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.57 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.92 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.55 sec) h2o_disp1.inp -130.41378131485675 OK ( 2.04 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.01 sec) h2o_disp3.inp -130.76542984866680 OK ( 8.08 sec) h2o-6.inp -131.25337252595827 OK ( 11.77 sec) h2o-7.inp -131.26536755467666 OK ( 10.22 sec) h2o-atprop1.inp -130.77763634728404 OK ( 12.81 sec) h2o-atprop2.inp -131.68099550861831 OK ( 12.44 sec) h2o-atprop3.inp -131.33465894123006 OK ( 8.08 sec) c_kp1.inp -13.76936383448729 OK ( 11.51 sec) c_kp2.inp -13.76786043591554 OK ( 9.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-scc (58 of 251) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-4 (82 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/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 ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 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 ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 16.62 sec) 3H2_PBE.inp -0.79527067237622 OK ( 24.25 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 15.24 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 24.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-xc (70 of 251) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-1 (83 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055964 OK ( 4.26 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 3.01 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 1.62 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 1.92 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.61 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.86 sec) H2O-ls-emd-scf-restart.inp -17.08906866055964 OK ( 1.19 sec) H2O-ls-emd-mcweeny.inp -17.08906866055949 OK ( 3.41 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336571 OK ( 1.24 sec) emd-KG.inp -18.11820168769538 OK ( 2.32 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 2.26 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.12 sec) H2O-ls-emd-mixing.inp -17.08894042536595 OK ( 6.76 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816929 OK ( 61.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ls-rtp (68 of 251) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw-ic-model (84 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw-ic-model (84 of 251) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-md (85 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227636 OK ( 19.40 sec) C-HF-q4-semi.inp 7.4532330555 OK ( 14.35 sec) C-rsPBE-q4-semi.inp 7.3738760363 OK ( 14.88 sec) C-rsPBE-q4-num.inp 7.3738760108 OK ( 4.97 sec) C-rsPBE-q4-num-herm.inp 7.3738760066 OK ( 4.07 sec) H-B3LYP-q1.inp 2.5428634559 OK ( 18.79 sec) O-B97-q6.inp 30.4819187968 OK ( 17.88 sec) O-PBE0-q6.inp 2055.4452909363 OK ( 35.72 sec) O_KG.inp 0.9385716530E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.47 sec) C_nlcc_3.inp 21.5232942740 OK ( 7.00 sec) C_nlcc_4.inp 1463.9149126760 OK ( 43.87 sec) upf1.inp -5.352864657647 OK ( 0.86 sec) upf2.inp -5.363886120382 OK ( 0.69 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.25 sec) C_grb.inp -5.360945665362 OK ( 0.78 sec) Li_NLCC.inp 0.5527955347 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-pseudo (57 of 251) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-1 (86 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.21 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 13.86 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.09 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.24 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.26 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.91 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.01 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.29 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.38 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.34 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.04 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.09 sec) water_xTB.inp 0.185374E+00 OK ( 9.58 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-tddfpt-stda (73 of 251) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-mp2 (87 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 100.33 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest-force-mixing (69 of 251) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-2 (88 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886987 OK ( 25.76 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 27.99 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 15.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-2 (75 of 251) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nonortho (89 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 41.95 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 41.59 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 43.68 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 46.28 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 41.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-slab (56 of 251) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-4 (90 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330972 OK ( 0.48 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 5.62 sec) H2O-qmmm-gauss-2.inp -16.86188849951814 OK ( 0.77 sec) H2O-qmmm-gauss-3.inp -16.83342020737241 OK ( 1.08 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.97 sec) H2O-qmmm-gauss-5.inp -16.86188849951813 OK ( 0.77 sec) H2O-qmmm-gauss-6.inp -16.78375982393472 OK ( 0.76 sec) H2O-qmmm-gauss-7.inp -16.89896479548558 OK ( 0.99 sec) H2O-qmmm-gauss-8.inp -16.87501328403045 OK ( 0.95 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.69 sec) H2O-qmmm-gauss-10.inp -16.76034008277599 OK ( 0.59 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.09 sec) H2O-qmmm-gauss-12.inp -16.85836829399373 OK ( 0.93 sec) H2O-qmmm-gauss-13.inp -16.67363982386279 OK ( 1.62 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.81 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.76 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.79 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.70 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.06 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.62 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 2.40 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136609 OK ( 15.44 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358947 OK ( 23.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-1 (76 of 251) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest (91 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.23 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.11 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 1.07 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.22 sec) acn-3.inp - OK ( 1.00 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.24 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.17 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.68 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.42 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.80 sec) test_pair.inp -0.138093943980071 OK ( 0.06 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.94 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.23 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.25 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.26 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.16 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.38 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.40 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.36 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.30 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.29 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.60 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.46 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.77 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.93 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.22 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.65 sec) mfi_geo2.inp 0.0119785072 OK ( 1.19 sec) mfi_geo3.inp 0.0000039863 OK ( 1.59 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.87 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.80 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.86 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.89 sec) argon_opt_cell.inp -0.1961398444 OK ( 9.34 sec) argon_opt_cell_ks.inp -0.1951755660 OK ( 6.27 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.16 sec) Si_tersoff.inp -4.9278652447 OK ( 2.72 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.70 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.80 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-12 (78 of 251) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-7-2 (92 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-1 Ac.inp -24338.791030113996 OK ( 0.12 sec) Ag.inp -5315.691187428845 OK ( 0.62 sec) Al.inp -242.815232497779 OK ( 0.26 sec) Am.inp -30427.792798441707 OK ( 0.52 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847645 OK ( 0.42 sec) At.inp -21838.167125322645 OK ( 0.18 sec) Au.inp -19017.203789898136 OK ( 0.21 sec) Ba.inp -8135.267022793002 OK ( 0.16 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252424 OK ( 0.65 sec) B.inp -24.642996122822 OK ( 0.30 sec) Bk.inp -29092.102935137122 OK ( 0.34 sec) Br.inp -2573.230344502088 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522530 OK ( 0.18 sec) Ce.inp -7580.953295739570 OK ( 0.21 sec) Cf.inp -32945.088998310312 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.30 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504854866 OK ( 0.12 sec) Co.inp -1380.064008932948 OK ( 0.28 sec) Cr.inp -1048.280115347584 OK ( 0.34 sec) Cs.inp -7783.852858866935 OK ( 0.39 sec) Cu.inp -1660.947580362261 OK ( 0.60 sec) Dy.inp -12424.359254432262 OK ( 0.42 sec) Er.inp -13365.376348109570 OK ( 0.23 sec) Es.inp -28975.418149043075 OK ( 0.03 sec) Eu.inp -11038.900942216127 OK ( 0.41 sec) Fe.inp -1269.185907354047 OK ( 0.06 sec) F.inp -24.155930244393 OK ( 0.11 sec) Fm.inp -31274.345815344765 OK ( 0.28 sec) Fr.inp -24256.533496930158 OK ( 0.30 sec) Ga.inp -141.305136524844 OK ( 0.09 sec) Gd.inp -10382.687670791558 OK ( 0.24 sec) Ge.inp -2076.605271023548 OK ( 0.56 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.30 sec) Hg.inp -18489.969415112202 OK ( 0.62 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656390 OK ( 0.34 sec) I.inp -6277.337937891362 OK ( 0.11 sec) In.inp -5742.002592064528 OK ( 0.36 sec) Ir.inp -16809.392853649304 OK ( 0.44 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.12 sec) La.inp -8907.178393447795 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558739 OK ( 0.18 sec) Lu.inp -13847.754838320021 OK ( 0.10 sec) Md.inp -32034.920390459196 OK ( 0.19 sec) Mg.inp -199.838235999807 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.74 sec) Nb.inp -3788.706944734588 OK ( 0.29 sec) Nd.inp -9285.360557295477 OK ( 0.54 sec) Ne.inp -128.741292431383 OK ( 0.44 sec) Ni.inp -1507.584369129008 OK ( 0.42 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846955 OK ( 0.12 sec) Np.inp -26324.227023421867 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.10 sec) Os.inp -16293.593739778878 OK ( 0.24 sec) Pa.inp -25009.637645804305 OK ( 0.25 sec) Pb.inp -19523.620036653592 OK ( 0.42 sec) Pd.inp -4937.941493761919 OK ( 0.49 sec) P.inp -341.025422074614 OK ( 0.79 sec) Pm.inp -9651.249736044896 OK ( 0.35 sec) Po.inp -20670.502303047491 OK ( 0.28 sec) Pr.inp -8895.969300207922 OK ( 0.29 sec) Pt.inp -16995.855824396462 OK ( 0.21 sec) Pu.inp -27028.459891878814 OK ( 0.56 sec) Ra.inp -14723.104398983776 OK ( 0.22 sec) Rb.inp -2936.319637163679 OK ( 0.70 sec) Re.inp -15779.783125021433 OK ( 0.15 sec) Rh.inp -4682.991529519683 OK ( 0.13 sec) Rn.inp -21819.776384259421 OK ( 0.64 sec) Ru.inp -4438.882360361489 OK ( 0.28 sec) Sb.inp -6310.230407621437 OK ( 0.19 sec) Sc.inp -758.665287388327 OK ( 0.17 sec) Se.inp -2401.120959563851 OK ( 0.36 sec) Si.inp -289.360567005379 OK ( 0.29 sec) S.inp -398.093297681921 OK ( 0.25 sec) Sm.inp -10038.122558654821 OK ( 0.52 sec) Sn.inp -6019.814831869659 OK ( 0.25 sec) Sr.inp -3129.388218546495 OK ( 0.24 sec) Ta.inp -14795.474901677391 OK ( 0.37 sec) Tb.inp -11229.649115708391 OK ( 0.19 sec) Tc.inp -4206.714144398890 OK ( 0.12 sec) Te.inp -6614.277191170439 OK ( 0.34 sec) Th.inp -24362.665311389970 OK ( 0.43 sec) Ti.inp -849.069869775766 OK ( 0.47 sec) Tl.inp -18964.980392422673 OK ( 0.12 sec) Tm.inp -12943.673231341267 OK ( 0.42 sec) U.inp -25598.130377186102 OK ( 0.80 sec) V.inp -941.660675122610 OK ( 0.09 sec) W.inp -15283.018032218402 OK ( 0.33 sec) Xe.inp -5307.534782330841 OK ( 0.19 sec) Yb.inp -13395.794054369193 OK ( 0.20 sec) Y.inp -3333.557345854182 OK ( 0.11 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697581 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-1 (83 of 251) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-uks-1 (93 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.17 sec) H2O-rks-otcg.inp 0.00810424620846 OK ( 3.41 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 2.69 sec) H2O-uks-otcg.inp 0.00708256745296 OK ( 4.28 sec) H2O-rks-diag-mulliken.inp 0.04016461164809 OK ( 2.42 sec) H2O-rks-otcg-mulliken.inp 0.04016161478306 OK ( 3.16 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.44 sec) H2O-uks-otcg-mulliken.inp 0.04340807277296 OK ( 3.71 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.95 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.29 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.42 sec) H2O-uks-otcg-lowdin.inp 0.03279099851190 OK ( 1.48 sec) H2O-rks-u_ramping.inp 0.04016157909781 OK ( 7.44 sec) H2O-uks-u_ramping.inp 0.04016672564652 OK ( 12.41 sec) H2O-rks-u_ramping_reset.inp 0.04016030368228 OK ( 9.95 sec) H2O-uks-u_ramping_reset.inp 0.04016518517313 OK ( 14.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-plus_u (80 of 251) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-periodic (94 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360852 OK ( 13.83 sec) almo-md-full-x-then-scf.inp -136.986095054994735 OK ( 20.14 sec) almo-md-no-aspc.inp -136.473484272130662 OK ( 7.47 sec) xalmo-scf-md.inp -136.705599283545411 OK ( 13.67 sec) almo-md.inp -136.622582484215883 OK ( 7.34 sec) almo-md-wannier.inp -136.473478973449886 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-md (85 of 251) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-4 (95 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 5.72 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825748 OK ( 4.93 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541991 OK ( 4.52 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825749 OK ( 4.52 sec) MD-1.inp -8.09070010111082 OK ( 18.95 sec) MD-2_OT.inp -8.08815690728738 OK ( 20.14 sec) MD-2_no_OT.inp -8.08817594713593 OK ( 17.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-4 (82 of 251) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw (96 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 10.63 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.02 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 10.66 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.48 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 10.66 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.83 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 9.68 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lvlshift (79 of 251) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-6 (97 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071328 OK ( 14.25 sec) CH3-PBE0.inp -7.36936246287977 OK ( 9.33 sec) CH3-PBE0_TC.inp -7.35880126707153 OK ( 26.58 sec) CH4-HSE06.inp -8.07752172778790 OK ( 9.96 sec) CH4-HSE06_2.inp -8.07752172778790 OK ( 9.36 sec) CH4-HSE06_TC_2.inp -8.07752172778789 OK ( 16.37 sec) CH4-rsLDA.inp -8.07876568953484 OK ( 12.82 sec) CH4-PBE0.inp -8.07859057522759 OK ( 6.95 sec) CH4-PBE0_TC.inp -8.06493647354307 OK ( 15.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-wfn-fitting (71 of 251) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-1 (98 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012368 OK ( 20.45 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 15.64 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 2.62 sec) Ar_spatial_dep_dielec.inp -33.08869360711059 OK ( 11.10 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132758 OK ( 36.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-3 (81 of 251) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-2-2 (99 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916422 OK ( 1.12 sec) H2_pao_exp.inp -1.160920889695197 OK ( 12.44 sec) H2_pao_fock.inp -1.160920879048563 OK ( 11.99 sec) H2_pao_rotinv.inp -1.160920882476052 OK ( 3.25 sec) H2_pao_gth.inp -1.160920853943333 OK ( 6.71 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.05 sec) H2_pao_exp_checkgrad.inp - OK ( 1.43 sec) H2_pao_fock_checkgrad.inp - OK ( 2.94 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.05 sec) H2_pao_gth_checkgrad.inp - OK ( 5.90 sec) H2_pao_fock_checkforces.inp - OK ( 3.97 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.19 sec) H2O_hybrid_ML.inp -17.187378917540546 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-1 (86 of 251) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-1 (100 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324492 OK ( 14.56 sec) RI_MP2_H2O_MME.inp -17.054236987682280 OK ( 4.65 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837345 OK ( 9.34 sec) RI_MP2_CH3.inp -7.284101370683597 OK ( 6.89 sec) opt_basis_O_ext_init.inp -0.09704622664180 OK ( 9.28 sec) opt_basis_O_auto_gen.inp -0.09700204912937 OK ( 11.60 sec) opt_basis_O_num_func.inp -0.09706565253674 OK ( 9.53 sec) RI_MP2_CH3_auto.inp -7.283986189880864 OK ( 6.62 sec) RI_MP2_H2O_svd.inp -17.049450983956831 OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-mp2 (87 of 251) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-1 (101 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420388 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.36 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.44 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.46 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699138 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.59 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735225 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.58 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.52 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.57 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520511 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 1.16 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.42 sec) UO2-2x2x2-genpot_units.inp -77.461096432231329 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.37 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309770 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219455 OK ( 0.92 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455275 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.52 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.89 sec) UO2-2x2x2-cascade-1.inp -77.223324647988520 OK ( 3.47 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115207 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972980 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232638 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543800 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499260 OK ( 0.39 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070736 OK ( 0.36 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067525 OK ( 0.24 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070836 OK ( 0.33 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845327 OK ( 0.75 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851920 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855303 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772236180 OK ( 0.82 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.42 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.36 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.89 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-7-2 (92 of 251) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-4 (102 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-4 CO.inp -111.98853660284692 OK ( 0.92 sec) CO_xastpxfh.inp -92.34078808086230 OK ( 2.95 sec) CO_xastpxfh_locall.inp -92.76703520816088 OK ( 3.50 sec) CO_xastpxfh_150Ry.inp -92.84739365620351 OK ( 4.21 sec) CO_xastpxfh_pdos.inp -92.34078808086259 OK ( 2.97 sec) H2O_gpw.inp -17.10774257570842 OK ( 3.84 sec) Ne-BP.inp -128.04346037104068 OK ( 2.62 sec) H2O_gpw_full_gapw.inp -17.10774257570838 OK ( 3.57 sec) H2O_Onopaw.inp -17.10774257570860 OK ( 3.42 sec) H2O_allnopaw.inp -16.14000416634711 OK ( 19.61 sec) H2O_Hnopaw_pp.inp -14.67461500143249 OK ( 0.68 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.38 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.57 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.49 sec) H2O_Onopaw_gop.inp -17.10699808931141 OK ( 3.21 sec) Fe.inp -1169.32261586006007 OK ( 0.76 sec) H2O_constant_extpot_GAPW.inp -17.15693243216063 OK ( 4.53 sec) H2O_uniform_efield_GAPW.inp -17.15696477358624 OK ( 7.64 sec) O2_xas_beta_spin.inp -20.79715367779678 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-4 (90 of 251) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kind (103 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247355 OK ( 2.66 sec) ZrF2-PM6.inp -986.05934590956588 OK ( 0.57 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 -841.18110698087844 OK ( 0.15 sec) FeC.inp -545.05816363206509 OK ( 0.33 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.26 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.20 sec) FeH_8cat.inp -46.77363824958221 OK ( 0.20 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 3.15 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488248310 OK ( 2.76 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.24 sec) c2h5cl.inp -567.95662868872853 OK ( 10.81 sec) sio2.inp -655.26147156432046 OK ( 3.23 sec) stp1.inp -1789.84713338782581 OK ( 0.31 sec) stp2.inp -1866.80999960501640 OK ( 0.23 sec) stp3.inp -1830.57737362865487 OK ( 0.24 sec) stp4.inp -1855.59205973407529 OK ( 0.21 sec) stp6.inp -1789.84713338782331 OK ( 0.16 sec) scan_zn_1w_cp2k.inp -282.31129947389405 OK ( 2.05 sec) zn_1w_debug.inp -329.29454943702848 OK ( 9.66 sec) H2O-32.inp -10178.11028409496066 OK ( 5.77 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.26 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.19 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.26 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-2-2 (99 of 251) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-polar (104 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.60 sec) mol.inp -0.713831957463E+02 OK ( 22.27 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.20 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.19 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.11 sec) water_3_fdbg_inv.inp -352.12828908277038 OK ( 1.31 sec) water_3_full.inp -12.8190719912 OK ( 0.81 sec) water_3_full_num.inp -12.8190719693 OK ( 0.67 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.79 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.68 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.69 sec) zwitt.inp -0.336338875788E+02 OK ( 3.38 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.18 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.91 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.55 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest (91 of 251) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-5 (105 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 1.29 sec) H2O-print.inp -17.13993294347305 OK ( 3.40 sec) H2O-OT-1.inp -17.13993288711847 OK ( 1.71 sec) H2O-OT-2.inp -17.13993271169257 OK ( 1.35 sec) H2O-OT-3.inp -17.14010565296122 OK ( 5.61 sec) H2O-OT-4.inp -17.13983663796185 OK ( 0.74 sec) H2O-OT-5.inp -17.14028120016574 OK ( 0.40 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.43 sec) H2-1.inp -0.81434928939885 OK ( 2.09 sec) H2-2.inp -0.80551808334119 OK ( 1.70 sec) H2-3.inp -0.81893458480537 OK ( 2.06 sec) Ar-14.inp -20.95260103651541 OK ( 0.44 sec) Ar-15.inp -20.94915328744441 OK ( 0.36 sec) Ar-16.inp -20.95260103651541 OK ( 0.32 sec) Ar-17.inp -20.94915310647809 OK ( 0.40 sec) Ar-18.inp -20.95260103651541 OK ( 0.45 sec) Ar-19.inp -20.94915329488925 OK ( 0.41 sec) Ar-20.inp -20.95260103651541 OK ( 0.33 sec) Ar-21.inp -20.94915329581157 OK ( 0.36 sec) H2O-7.inp -16.61131960956054 OK ( 0.42 sec) H2O-8.inp -16.81098263922689 OK ( 1.44 sec) H2O-9.inp -16.81101028393628 OK ( 0.85 sec) H2O-10.inp -16.81101154661027 OK ( 1.01 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.27 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.73 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.85 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.74 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.26 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.27 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.14 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.85 sec) H2O-broyden-2.inp -17.16049547937291 OK ( 2.75 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 2.10 sec) H2O-magnetic.inp 0.00000000 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-1 (98 of 251) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-1 (106 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414041 OK ( 0.82 sec) H2O-gapw-all.inp -75.88129901177528 OK ( 0.90 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.35 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.35 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.32 sec) H2O-gapwxc-gth.inp -17.16421780562355 OK ( 1.97 sec) H2S-gapw.inp -11.26886317831873 OK ( 0.77 sec) HF_gapw_all_LB.inp -98.78814781395070 OK ( 0.89 sec) OF_gapw_all_lsd_LB.inp -174.10093735008769 OK ( 2.19 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.58 sec) He2-all.inp -5.00398521082517 OK ( 0.89 sec) He2-all-md.inp -5.02915069972224 OK ( 4.69 sec) H2O-gapw-gth-pvh.inp -17.16034506414041 OK ( 1.00 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 3.23 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.96 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.89 sec) Be_GAPW.inp -14.78558413889420 OK ( 0.50 sec) Na_atom.inp -154.80563563671001 OK ( 4.19 sec) h2o_dist.inp -17.10541211309456 OK ( 1.81 sec) H2S-gapw-gop.inp -11.25667348799577 OK ( 2.00 sec) H2S-gapw-ot.inp -11.03318649928480 OK ( 0.84 sec) H2S-gapw-gop-ot.inp -11.25777225805392 OK ( 2.02 sec) xrd.inp - OK ( 1.22 sec) HF_gapw_TPSS.inp -100.48458714803888 OK ( 23.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw (96 of 251) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-2 (107 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 3.08 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.59 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.98 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.62 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.82 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.13 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.14 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.84 sec) no-gapw-4.inp 0.380132E+03 OK ( 4.07 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.79 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.49 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.81 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.22 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.75 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.36 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.00 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.56 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.55 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.47 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.57 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.26 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-6 (97 of 251) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-1 (108 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.08 sec) CH4-PBE0_TC.inp -7.94392207395014 OK ( 6.21 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 7.14 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 12.25 sec) CH4-PBE0_TC_LRC.inp -7.96099821193465 OK ( 8.42 sec) farming-1.inp - OK ( 13.36 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853284 OK ( 1.69 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 10.79 sec) wB97X-V.inp -1.11098988553847 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-4 (95 of 251) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-4 (109 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501105 OK ( 3.24 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.11 sec) H2O-coul-0.inp -76.02314790926957 OK ( 2.20 sec) H2O-trunc-auto-md.inp -0.752385976689E+02 OK ( 5.17 sec) CH3-trunc-auto.inp -39.13005531260316 OK ( 3.86 sec) CH3-trunc-1.inp -39.36116309710872 OK ( 4.86 sec) CH3-trunc-auto-md.inp -0.387264302037E+02 OK ( 9.17 sec) CH3-coul-0.inp -39.39910229689136 OK ( 4.19 sec) h2o-respa.inp -76.02310918722971 OK ( 19.46 sec) h2o-respa_restart.inp -76.02267217094425 OK ( 13.00 sec) H2O-id-auto.inp -88.00800458675087 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-periodic (94 of 251) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-4 (110 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 6.11 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 6.55 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 5.62 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.93 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 6.73 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 6.38 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 6.29 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.26 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 6.65 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 6.04 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 6.62 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-uks-1 (93 of 251) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-3 (111 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249671 OK ( 37.84 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 39.39 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 37.27 sec) si8_noort_broy_wc_direct_ene.inp 555.1771778557 OK ( 36.70 sec) si8_lsd_broy_stm.inp -30.92831595126392 OK ( 7.10 sec) si8_lsd_broy_wc_ene.inp 1440.4655686035 OK ( 5.41 sec) si8_lsd_broy_wc.inp 2032.3788466301 OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-2 (77 of 251) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-2 (112 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nonortho graphite.inp -0.195249325149E+02 OK ( 2.14 sec) graphite2.inp -0.197272966934E+02 OK ( 2.32 sec) graphite3.inp -0.195249325149E+02 OK ( 1.94 sec) graphite-stm.inp - OK ( 25.02 sec) graphite-lumo.inp -15.517030 OK ( 6.00 sec) graph_b111.inp 2.15956188E+01 OK ( 34.21 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 42.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nonortho (89 of 251) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-3 (113 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581136 OK ( 4.54 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 3.72 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.37 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 7.78 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581136 OK ( 4.07 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997481 OK ( 4.78 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 6.42 sec) H2O-tpssx_libxc.inp -33.88300963208538 OK ( 3.13 sec) diamond_br89_libxc_uks.inp -11.06581614908334 OK ( 104.05 sec) diamond_br89_libxc.inp -11.06581614908334 OK ( 50.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-libxc (74 of 251) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hole-funct (114 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649561841 OK ( 4.25 sec) almo-no-deloc.inp -137.557304847839873 OK ( 4.03 sec) s-almo-no-deloc.inp -376.101195108668492 OK ( 12.11 sec) s-almo-no-deloc-odd-ne.inp -115.255611340440808 OK ( 11.45 sec) FH-chain.inp -98.108319996508811 OK ( 4.41 sec) ion-pair.inp -115.006279639495020 OK ( 42.05 sec) LiF.inp -127.539319485636469 OK ( 16.18 sec) zero-electron-frag.inp -98.728605260076407 OK ( 7.62 sec) matrix-iterate.inp -127.379124535162504 OK ( 20.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-2 (88 of 251) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/MC/regtest (115 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703270 OK ( 12.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sccs-2 (112 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-2 (116 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 7.79 sec) CH3_GPW.inp -7.299545357478260 OK ( 15.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-3 (111 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-bs (117 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005853 OK ( 6.68 sec) H2_dist_0.9_pao.inp -1.153696829899702 OK ( 6.92 sec) H2_dist_1.2_pao.inp -1.105593015895802 OK ( 5.89 sec) H2_dist_0.9_GP.inp -1.153605590904515 OK ( 0.67 sec) H2_dist_0.9_NN.inp -1.153602373734630 OK ( 2.95 sec) H2_dist_0.9_LAZY.inp -1.153510619356399 OK ( 0.83 sec) H2_GP_pot_checkforces.inp - OK ( 4.74 sec) H2_GP_overlap_checkforces.inp - OK ( 4.34 sec) H2_GP_r12_checkforces.inp - OK ( 4.81 sec) H2_LAZY_checkforces.inp - OK ( 5.22 sec) H2_NN_r12_checkforces.inp - OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-4 (102 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-filtermat (118 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725428134 OK ( 6.32 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 8.06 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 17.39 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 18.05 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467271 OK ( 1.99 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467270 OK ( 2.16 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-1 (101 of 251) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-4 (119 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kind ch2o_1.inp -22.56644338703067 OK ( 0.65 sec) ch2o_2.inp -22.56644338703070 OK ( 0.66 sec) ch2o_3.inp -59.93603129436834 OK ( 0.74 sec) ch2o_4.inp -59.93603129436834 OK ( 0.61 sec) ch2o_5.inp -22.56644338703070 OK ( 0.74 sec) ch2o_6.inp -59.93603129436821 OK ( 0.74 sec) ch2o_7.inp -22.56644338703068 OK ( 0.71 sec) ch2o_8.inp -22.56644338703070 OK ( 0.70 sec) ch2o_9.inp -22.56644338703067 OK ( 0.69 sec) H2_upf.inp -1.13501864848651 OK ( 7.87 sec) H2O_upf.inp -17.11482286207123 OK ( 14.12 sec) CH2O_upf.inp -22.74200363024686 OK ( 18.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-kind (103 of 251) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-7 (120 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-1 CO.inp -110.24233125201634 OK ( 0.47 sec) CO_xastphh.inp -100.25171072116868 OK ( 0.82 sec) CO_xastphh_r.inp -90.51322995242398 OK ( 1.65 sec) CO_xastpfh.inp -79.09997117400273 OK ( 2.14 sec) CH3SH_xastpfh_overlap.inp -430.51912534155161 OK ( 18.87 sec) CH3SH_xastpfh_list.inp -430.51907934798288 OK ( 5.99 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 8.33 sec) c8_pmix_gapw_all_xashh.inp -297.77088288770335 OK ( 6.45 sec) c8_broy_gapw_all.inp -303.76231051465879 OK ( 2.01 sec) c8_broy_gapw_all_xashh.inp -296.95066303778913 OK ( 17.72 sec) CO_xastpfh_gsot.inp -79.09997113686593 OK ( 3.10 sec) CO_xastpflex.inp -104.77564814878922 OK ( 8.48 sec) CO_xastpflex_c0.3l0.7.inp -96.35050380515723 OK ( 1.33 sec) CO_xastpflex_c0.3.inp -96.24333752598663 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-1 (100 of 251) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-pol (121 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.59 sec) h2o_LRraman_loc.inp 0.00915 OK ( 9.89 sec) h2o_LRraman_noort.inp 0.02330 OK ( 8.54 sec) H2O_md_polar.inp 0.63549 OK ( 25.16 sec) xTB_LRraman.inp 0.00624 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-polar (104 of 251) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-6 (122 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844664 OK ( 3.55 sec) almo-guess.inp -137.653042892983990 OK ( 8.25 sec) almo-scf.inp -137.652214083391982 OK ( 8.97 sec) almo-d.inp -85.963944793051752 OK ( 16.19 sec) almo-fullx.inp -137.653899517154372 OK ( 3.90 sec) almo-fullx-then-scf.inp -137.653043387273613 OK ( 6.05 sec) almo-then-wannier.inp -137.653091045559989 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-1 (108 of 251) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-2 (123 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.06 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.91 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.53 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.26 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.72 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.45 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.31 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.02 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.30 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.60 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.04 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.33 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.03 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.08 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-1 (106 of 251) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-2-1 (124 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668823056 OK ( 6.64 sec) Al2O3.inp -202.455703790512871 OK ( 5.93 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.77 sec) Co_complex.inp -134.129933980972055 OK ( 1.75 sec) N3_rp_md.inp -270.165560049588635 OK ( 13.41 sec) N3_dp_md.inp -270.165693708851677 OK ( 11.94 sec) N3_rp_dp_md.inp -270.165612978409001 OK ( 11.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-4 (110 of 251) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-2 (125 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453744 OK ( 0.40 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.39 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.36 sec) H2_curvy-1.inp -27.808687287775584 OK ( 2.27 sec) H2_curvy-2.inp -27.808687287775598 OK ( 6.63 sec) H2_curvy-3.inp -27.808687287775580 OK ( 2.37 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.12 sec) H2O-ewindow-01.inp -17.178459065025766 OK ( 8.11 sec) H2O-dft-ecube.inp -51.496123149381347 OK ( 5.49 sec) H2O-dipole.inp 0.48621123 OK ( 3.77 sec) H2O-restart-write.inp -51.496123149381333 OK ( 3.37 sec) H2O-restart-read.inp -51.496123418414037 OK ( 1.51 sec) H2O-restart-read-curvy.inp -51.496124073690730 OK ( 2.26 sec) H2O-curvy-prop.inp -17.163926787927700 OK ( 3.75 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.40 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.45 sec) ch4_DIIS-TRS4.inp -7.995026750654207 OK ( 0.80 sec) cho_DIIS-TRS4.inp -22.137028020221326 OK ( 1.40 sec) C_TRS4.inp -5.308537697357355 OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-3 (113 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sparsity (126 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 5.26 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832585 OK ( 5.88 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 1.30 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.12 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.56 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729231 OK ( 2.21 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.07 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835223 OK ( 6.45 sec) CH_GV09_1.0.inp -4.43307760725257 OK ( 10.78 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 12.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hole-funct (114 of 251) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-2 (127 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.97 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 6.40 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.21 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.96 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.19 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.92 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.20 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.00 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 4.25 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.63 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.35 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.36 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.34 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.25 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.32 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.14 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.95 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.54 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.18 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.04 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.93 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.75 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.60 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.44 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.12 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.57 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.27 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-4 (109 of 251) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-2 (128 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 0.42 sec) N3-2.inp -29.65932125326044 OK ( 1.81 sec) N3-3.inp -29.49104040641614 OK ( 2.53 sec) N3-4.inp -29.21393266858695 OK ( 2.45 sec) N3-5.inp -29.50636857432868 OK ( 4.46 sec) N3-6.inp -29.47155900748948 OK ( 2.18 sec) N3-7.inp -29.34245996480400 OK ( 2.98 sec) N3-8.inp -27.49588880549740 OK ( 2.24 sec) N3-9.inp -29.51855529592115 OK ( 1.69 sec) N3-10.inp -29.76885496566689 OK ( 1.36 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.74 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 1.09 sec) H-1.inp -0.48747822927140 OK ( 0.49 sec) H-2.inp -0.48747588716604 OK ( 0.37 sec) H2O-1.inp -15.42239209735919 OK ( 0.39 sec) H2O.inp -17.16150637179297 OK ( 2.13 sec) H2O-dist-1.inp -34.28553811389430 OK ( 0.92 sec) H2O-dist-2.inp -34.28553811389430 OK ( 0.74 sec) H2O-dist-3.inp -34.28553811389430 OK ( 0.77 sec) H2O-dist-4.inp -34.28553811389430 OK ( 0.84 sec) H2O-dist-8.inp -33.47012389901158 OK ( 0.32 sec) H2_trip.inp -0.71619563505474 OK ( 0.79 sec) C-sic-1.inp -5.25260234791279 OK ( 1.59 sec) C-sic-2.inp -5.28420620593516 OK ( 1.16 sec) C_ot.inp -5.33746454516257 OK ( 0.55 sec) C_fermi.inp -5.34109284627951 OK ( 0.52 sec) Al_fermi.inp -8.17296838739047 OK ( 2.65 sec) H2O-plan-2.inp - OK ( 1.97 sec) H2O-plan-3.inp - OK ( 17.93 sec) H2O-broy.inp -15.92280592863542 OK ( 0.55 sec) H2O-dist-17.inp -33.47012389901160 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-2 (107 of 251) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest (129 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 20.72 sec) JAC_us.inp -0.123302841454E+03 OK ( 21.90 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.53 sec) arginine.inp 0.109450724370E+00 OK ( 0.37 sec) arginine0.inp 0.115267385339E+00 OK ( 0.26 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 1.09 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.46 sec) liquid.inp -0.857747949868E+02 OK ( 1.93 sec) wat125.inp -0.201482786158E+01 OK ( 0.75 sec) wat125_Tanneal.inp 125.767 OK ( 0.63 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.70 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.86 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.36 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.43 sec) acn-2.inp - OK ( 1.09 sec) H2OFe-5_75-2.inp - OK ( 0.59 sec) I3.inp 0.130398739829E+02 OK ( 0.25 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-5 (105 of 251) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-1 (130 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743435 OK ( 2.27 sec) H2O-3.inp -23.374149178307952 OK ( 8.24 sec) N3-rp_colvar.inp -270.215634431172134 OK ( 10.84 sec) Periclase.inp -44.998481897024931 OK ( 2.70 sec) Periclase_2.inp -42.823082275746856 OK ( 5.92 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.32 sec) LM-KSDO.inp -5270.28169316244475 OK ( 5.10 sec) LM-KSDO-D.inp -5270.37710158079335 OK ( 7.98 sec) SiO2.inp -2190.75485675937261 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-2 (116 of 251) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-dm (131 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508199 OK ( 5.85 sec) H2O_DSD-BLYP.inp -76.311305833142583 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-2 (128 of 251) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-md-extrap (132 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833848711 OK ( 10.89 sec) cu2cl6_m3_std.inp -169.43148332629281 OK ( 10.23 sec) cu2cl6_m1_clp6cud9.inp -183.98920658859876 OK ( 10.26 sec) cu2cl6_m3_clp6cud9.inp -183.76051965969785 OK ( 10.58 sec) o2.inp -31.67129696552610 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-bs (117 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-3 (133 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400370 OK ( 4.60 sec) si8_broy_kry.inp -31.06534449828610 OK ( 6.77 sec) si8_broy_kry_r.inp -31.06537126808292 OK ( 13.26 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 4.02 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 4.83 sec) si8_broy_lsd.inp -31.14863007679922 OK ( 7.63 sec) md-01.inp -0.116386167908E+01 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-7 (120 of 251) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-3 (134 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641251407 OK ( 11.78 sec) Si_bulk8-2.inp -31.297821641246461 OK ( 11.02 sec) Si_bulk8-3.inp -31.297821641280887 OK ( 10.72 sec) Si_bulk8-4.inp -31.297821641261503 OK ( 11.60 sec) Si_bulk8-5.inp -31.297821641051044 OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-filtermat (118 of 251) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-2 (135 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.77 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.89 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.66 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.53 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.66 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.90 sec) no_list-1.inp 0.105739E+04 OK ( 4.83 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.16 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.06 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.65 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.90 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.58 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-4 (119 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-epr-1 (136 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.64 sec) MC_QS_restart.inp -51.34909000 OK ( 3.11 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.54 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.39 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.29 sec) canonical.inp 0.55333815 OK ( 0.22 sec) canonical_bias.inp 0.38566238 OK ( 0.56 sec) virial.inp -.723498E+03 OK ( 0.67 sec) hmc.inp -2.49775342 OK ( 20.71 sec) MC_QS_cluster.inp -123.50714373284478 OK ( 38.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/MC/regtest (115 of 251) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-4 (137 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.12 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 19.31 sec) deca_cg.inp -0.710872118265616 OK ( 0.55 sec) deca_sc.inp -0.252779471272460 OK ( 0.79 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 3.49 sec) nacl_sc.inp -160.303854183861347 OK ( 4.90 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.19 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.15 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-pol (121 of 251) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-3 (138 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.36 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.91 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.87 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.36 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.32 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.42 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.49 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.77 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.71 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.66 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.65 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.24 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.13 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.18 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.20 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.10 sec) cubane_15.inp 0.1143720633 OK ( 0.49 sec) cubane_0.inp 0.1143720633 OK ( 0.60 sec) cf_genpot_debug.inp - OK ( 0.27 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.96 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.51 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.67 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.52 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.53 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.56 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-6 (122 of 251) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-3 (139 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273369 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.07 sec) ch2o.inp -475.58698781898619 OK ( 0.12 sec) ch4.inp -180.05471494670979 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315271994 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.41 sec) h2op.inp -325.35457974557704 OK ( 0.11 sec) hcn.inp -346.49686119222827 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.27 sec) nh4.inp -256.98965446201595 OK ( 0.14 sec) st.inp -2068.33296097919083 OK ( 0.82 sec) ch4-ot.inp -180.05385433112994 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 5.09 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.52 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.43 sec) hf_z.inp -499.28113628477740 OK ( 0.26 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.57 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.19 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.19 sec) md.inp -233.396761017509334 OK ( 3.31 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.47 sec) hcl.inp -279.22122951626670 OK ( 2.93 sec) hcl_ot.inp -279.22471953349395 OK ( 11.94 sec) hcl_z.inp -279.21403016786411 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-2-1 (124 of 251) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320111 OK ( 5.91 sec) CH3_B2PLYP_allelec.inp -39.834792818664013 OK ( 13.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-3 (133 of 251) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-excl-R (140 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-3 (141 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 1.23 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.39 sec) Ar-ref-3.inp -42.11488990470019 OK ( 9.40 sec) Ar-ref-4.inp -42.28547136845756 OK ( 12.58 sec) Ar-ref-5.inp -42.11488990470013 OK ( 4.90 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.56 sec) Ar-ref-7.inp -42.28547136845755 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sparsity (126 of 251) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-excl-G (142 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797672 OK ( 7.47 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 9.04 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 10.67 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230161 OK ( 2.18 sec) Ar_neumann.inp -21.07453252008636 OK ( 23.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-1-2 (123 of 251) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-2 (143 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest H2O-MNDO.inp -351.41062851273369 OK ( 0.04 sec) c2h4.inp -311.78373390456755 OK ( 0.13 sec) ch2o.inp -475.58698781898772 OK ( 0.09 sec) ch4.inp -180.05471494670979 OK ( 0.05 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.15 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.32 sec) h2op.inp -325.35457974557704 OK ( 0.17 sec) hcn.inp -346.49686119222827 OK ( 0.06 sec) hf.inp -499.98506659307884 OK ( 0.24 sec) nh4.inp -256.98965446201521 OK ( 0.12 sec) st.inp -2068.33296094446223 OK ( 0.75 sec) ch4-ot.inp -180.05385433112994 OK ( 0.35 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 5.23 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.39 sec) NO2-ROKS.inp -746.41195754911985 OK ( 0.31 sec) c2h4_rm1.inp -306.76506723638971 OK ( 0.09 sec) h2op_2.inp -329.25843418611089 OK ( 1.02 sec) h2po4.inp -2630.34613336843086 OK ( 3.79 sec) geom.inp -5484.98115383716686 OK ( 6.48 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.20 sec) ch2o_pm6.inp -440.23051289700703 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880748 OK ( 0.28 sec) H2O-MNDOD.inp -351.41062850631914 OK ( 0.38 sec) hcl.inp -277.98253318495534 OK ( 0.10 sec) brcl.inp -421.70439235613492 OK ( 0.08 sec) sih_x.inp -96.26092844300443 OK ( 0.11 sec) sih_y.inp -96.26092844300443 OK ( 0.07 sec) tio.inp -349.24954119989434 OK ( 0.08 sec) tio_noheader.inp -349.24954119989434 OK ( 0.11 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.07 sec) h2o_gks.inp -312.50238362395936 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278516 OK ( 1.20 sec) h2o_gks_e.inp -312.28506268669372 OK ( 1.40 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.61 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.53 sec) ice-ewald-r_cut.inp -2502.01852258319286 OK ( 0.56 sec) dimer_atprop.inp -697.08211512093078 OK ( 1.06 sec) h2o_vib.inp 1922.908930 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest (129 of 251) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lrigpw (144 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287977 OK ( 7.16 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 7.94 sec) CH3-BP-CAUCHY.inp -7.36936246287976 OK ( 8.15 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 9.66 sec) CH4-BP-MO_DIAG.inp -8.07859057522757 OK ( 4.76 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522757 OK ( 4.71 sec) CH4-BP-NONE.inp -8.07630758920441 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-2 (127 of 251) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lrigpw-2 (145 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022119 OK ( 1.35 sec) extrap-2.inp -34.29743946996466 OK ( 1.88 sec) extrap-3.inp -34.29743946992954 OK ( 1.82 sec) extrap-4.inp -23.96820620700928 OK ( 1.98 sec) extrap-5.inp -34.29743946992924 OK ( 1.51 sec) extrap-6.inp -34.29743970377140 OK ( 1.52 sec) extrap-7.inp -24.76638357919051 OK ( 2.04 sec) extrap-8.inp -34.29743792264198 OK ( 1.16 sec) extrap-9.inp -34.29743942804528 OK ( 1.84 sec) extrap-10.inp -34.29743946993428 OK ( 1.52 sec) extrap-1-far.inp -34.03789069166110 OK ( 1.34 sec) extrap-2-far.inp -34.03789067208675 OK ( 1.27 sec) extrap-3-far.inp -34.03789067213847 OK ( 1.27 sec) extrap-4-far.inp -34.03789067210322 OK ( 1.32 sec) extrap-5-far.inp -34.03789067213856 OK ( 1.37 sec) extrap-6-far.inp -34.03789055570307 OK ( 1.34 sec) extrap-7-far.inp -34.03789064672526 OK ( 1.56 sec) extrap-8-far.inp -34.03789067213764 OK ( 1.27 sec) extrap-9-far.inp -34.03789088339525 OK ( 1.70 sec) extrap-10-far.inp -34.03789067213850 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-md-extrap (132 of 251) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-3 (146 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038381 OK ( 1.55 sec) H2-big-2.inp -27.808422055525511 OK ( 1.44 sec) H2-big-3.inp -27.808586398677384 OK ( 1.41 sec) H2-big-4.inp -27.808505168772356 OK ( 1.46 sec) H2-big-5.inp -18.233645147452151 OK ( 0.84 sec) H2-big-6.inp -18.233645147452151 OK ( 0.88 sec) H2-big-7.inp -27.808422055038381 OK ( 3.40 sec) H2-big-8.inp -27.808422055038381 OK ( 3.04 sec) H2-big-9.inp -27.808395635728726 OK ( 1.42 sec) H2-big-10.inp -27.861569210079089 OK ( 6.20 sec) H2-big-11.inp -27.861589888144326 OK ( 11.64 sec) H2-big-12.inp -27.808422055038381 OK ( 1.48 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.40 sec) H2-big-nimages.inp -27.808422055038374 OK ( 1.71 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.35 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 0.99 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-1 (130 of 251) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw-cubic (147 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 25.40 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042294 OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ps-implicit-2-3 (134 of 251) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-1 (148 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523580 OK ( 8.55 sec) CH3-BP-NONE_DM.inp -7.36784986947977 OK ( 7.66 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 8.03 sec) CH4-BP-NONE_DM.inp -8.07630758920461 OK ( 4.75 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 5.02 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825747 OK ( 4.12 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-dm (131 of 251) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-4 (149 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 4.54 sec) H2O-meta.inp -17.16168353866058 OK ( 4.96 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 1.99 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 1.26 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 2.72 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 2.71 sec) H2O-tpss.inp -34.47564039700900 OK ( 2.07 sec) H2O-tpss_new.inp -34.47564039700901 OK ( 2.06 sec) farming.inp - OK ( 4.36 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.47 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.62 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-2 (135 of 251) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-3 (150 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.33 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.73 sec) nh3-meta-ref.inp - OK ( 0.31 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.74 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.69 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.73 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.68 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.66 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.18 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.22 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.23 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.32 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.45 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.15 sec) cyhex.inp 0.334467445119E-01 OK ( 0.17 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.01 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.39 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.22 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.19 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.69 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.64 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.66 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.76 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.60 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.61 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424966 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-4 (137 of 251) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-4 (151 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 9.21 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.01 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.55 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.00 sec) H2Om.inp -75.90112324269148 OK ( 6.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-epr-1 (136 of 251) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/LIBTEST (152 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328879 OK ( 0.23 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-excl-R (140 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-5-vib (153 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.10 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.97 sec) dftd3_t6.inp -84.2986351038 OK ( 4.29 sec) dftd3_t7.inp -84.2986244998 OK ( 4.16 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.79 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.66 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.78 sec) dftd3_t11.inp -84.2986400085 OK ( 4.16 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.99 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.69 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.73 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.66 sec) argon-vdW-DF1.inp -85.04054534692186 OK ( 1.58 sec) argon-vdW-DF2.inp -85.20254545254933 OK ( 1.43 sec) argon-vdW-DF-cx.inp -84.54205188165831 OK ( 1.50 sec) argon-vdW-DF1-C09.inp -84.50117957603344 OK ( 1.41 sec) argon-vdW-DF-optB88.inp -84.83650261177441 OK ( 2.63 sec) argon-vdW-DF-optPBE.inp -84.83934531955916 OK ( 2.64 sec) argon-vdW-DF2-b86r.inp -84.62927314675949 OK ( 1.41 sec) argon-vdW-DF-cx0p.inp -42.30331559084073 OK ( 21.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-2 (125 of 251) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-stress (154 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-excl-G (142 of 251) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-1 (155 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.27 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.13 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868763 OK ( 6.27 sec) Ru.inp -15.9518066199 OK ( 2.85 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.03 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.02 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.26 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0620535472 OK ( 0.12 sec) slater_7.inp -2.8616551247 OK ( 0.76 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.28 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 2.99 sec) C.inp -37.799871796427 OK ( 0.29 sec) C_ADMM.inp -37.758721798836 OK ( 0.22 sec) C_tpss.inp -37.801438870459 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-2 (143 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-4 (156 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137120 OK ( 0.86 sec) C4H10-qmmm-gauss-1.inp -27.99615935897754 OK ( 0.79 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.79 sec) C4H10-qmmm-gauss-3.inp -16.28646466174784 OK ( 1.31 sec) C4H10-qmmm-gauss-4.inp -14.20640099562784 OK ( 1.33 sec) C4H10-qmmm-gauss-5.inp -14.20640099562902 OK ( 1.30 sec) C4H10-qmmm-gauss-6.inp -14.20640099562815 OK ( 1.31 sec) C4H10-qmmm-gauss-7.inp -14.93841856837040 OK ( 1.33 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.66 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.80 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.89 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.78 sec) sio2-qmmm-gauss-1.inp -487.25602648637528 OK ( 1.86 sec) sio2-qmmm-gauss-2.inp -487.31898448590999 OK ( 1.82 sec) sio2-qmmm-gauss-3.inp -488.02714102072389 OK ( 1.04 sec) constr.inp -28.2314151411 OK ( 3.32 sec) C4H10-qmmm-gauss-12.inp -14.20640099562874 OK ( 1.30 sec) constr_hb_mm.inp -30.72831524249693 OK ( 2.33 sec) constr_hb_qm.inp -30.55019251858461 WRONG RESULT TEST 1 water_3_dist.inp -0.171314409828E+02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-3 (141 of 251) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-2 (157 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.18 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.47 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.23 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.89 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.23 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.45 sec) al2o3.inp -0.281494799779E+03 OK ( 0.88 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.82 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.37 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.38 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.39 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.52 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.28 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.23 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.59 sec) NaCl.inp -0.754271873807E+02 OK ( 0.73 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.43 sec) water_2_TS.inp -0.0007023080 OK ( 2.99 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.74 sec) argon.inp -0.0001787063 OK ( 2.16 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.41 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.37 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.43 sec) agpt.inp -0.292077327941E+01 OK ( 0.85 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-3 (138 of 251) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-3 (158 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155343328302589 OK ( 9.59 sec) H2O_B2PLYP.inp -76.294872753305043 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-double-hybrid-1 (148 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-5 (159 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223403 OK ( 7.13 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401843 OK ( 3.07 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 3.11 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702217 OK ( 7.88 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245507883 OK ( 2.25 sec) Li-hybrid-MCY3.inp -7.46323602712937 OK ( 10.73 sec) Ne-hybrid-MCY3.inp -128.86159937467713 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-3 (139 of 251) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-laplace-mp2 (160 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/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 ( 0.11 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.03 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.14 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.05 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.02 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 ( 0.06 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.21 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.11 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.20 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.15 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.05 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-2020-07-11_11-47-09/tests/QS/regtest-sym-3 (150 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-1 (161 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464049 OK ( 10.86 sec) H2O_ADMM_MP2.inp -17.098151921336573 OK ( 14.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-4 (149 of 251) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rpa-cubic-scaling (162 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 5.17 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522758 OK ( 4.60 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 4.91 sec) CH4-BP-CAUCHY.inp -8.07859057522758 OK ( 4.23 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 4.98 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 5.50 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003742698 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-3 (146 of 251) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-3 (163 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.18 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.08 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 ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.02 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.09 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.15 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.08 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.30 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-2 (157 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-2 (164 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.01 sec) G_C3v.inp - OK ( 0.01 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.01 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.01 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.01 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.01 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.01 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.07 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.01 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-2020-07-11_11-47-09/tests/QS/regtest-sym-5 (159 of 251) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-3 (165 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664229 OK ( 1.90 sec) c8_broy.inp -43.77621008751572 OK ( 2.15 sec) c8_broy_gop.inp -44.22132785401523 OK ( 4.00 sec) c8_broy_gapw.inp -41.31719460954839 OK ( 3.58 sec) c8_broy_gapw_gop.inp -41.82739236900692 OK ( 7.51 sec) Ne_nlcc_md.inp -70.15254024270496 OK ( 5.01 sec) c8_broy_elpa.inp -43.77621008751287 OK ( 2.20 sec) Ne_GAPW_nlcc_md.inp -70.17028025545625 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-4 (151 of 251) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-2 (166 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp - OK ( 0.11 sec) wat_mode_sel_range.inp - OK ( 0.09 sec) wat_md_vib_init.inp 165.644 OK ( 0.07 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.39 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.64 sec) N3dye_vib_bfgs.inp 1503.829576 OK ( 3.78 sec) N3dye_vib_bfgs2.inp 1721.151826 OK ( 1.35 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.37 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.35 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.34 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.40 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-5-vib (153 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-3 (167 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.10 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.33 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.69 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.23 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.31 sec) c_32_Si46.inp - OK ( 0.24 sec) c_32_spinel.inp - OK ( 0.26 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 ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.11 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.11 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.45 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.12 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-4 (156 of 251) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-15 (168 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-3 CO.inp -113.27555193628893 OK ( 3.23 sec) CO_xastpxhh.inp -103.60211898339972 OK ( 10.16 sec) CO_xastpval.inp -113.27555193676125 OK ( 0.69 sec) CO_xastpxhh_loclist.inp -89.94440292047319 OK ( 1.62 sec) CO_xes_core1homo0.inp -112.77416154443756 OK ( 4.40 sec) CO_xes_core0.5.inp -103.51266887220298 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-3 (158 of 251) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-2 (169 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 1.00 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 ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.12 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.19 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.05 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.44 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.02 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 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 ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.03 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 ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.09 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.17 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sym-1 (161 of 251) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-2 (170 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.95 sec) ch3.inp 2.83902802E+01 OK ( 6.22 sec) ch4-admm.inp -7.10694496E+00 OK ( 11.58 sec) h2o.inp 1.26297507E+01 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-stress (154 of 251) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-2 (171 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283340 OK ( 9.17 sec) H2_tz2p_lri_diag.inp -1.05776908391378 OK ( 3.12 sec) H2_tz2p_lri_ot.inp -1.10263848157946 OK ( 3.23 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.96 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.71 sec) O2_debug_ints.inp - OK ( 3.75 sec) H2O_lri_stress.inp -17.14960221355811 OK ( 2.71 sec) H2O_lri_inv_autoselect.inp -17.14529622380714 OK ( 1.37 sec) H2O_lri_shg.inp -10.25090613732491 OK ( 1.77 sec) H2O_lri_molopt.inp -17.16068989726339 OK ( 11.93 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lrigpw (144 of 251) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-nonscc (172 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481817 OK ( 8.68 sec) RI_laplace_MP2_CH3.inp -7.261764758834429 OK ( 10.68 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492925 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-laplace-mp2 (160 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-2 (173 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/LIBTEST test_01.inp - OK ( 6.74 sec) test_02.inp - OK ( 1.48 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 13.29 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.14 sec) test_cp_fm_gemm_02.inp - OK ( 0.17 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.32 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.38 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.36 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.31 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.39 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.91 sec) test_eri_mme_accuracy.inp - OK ( 1.30 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.58 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.25 sec) test_eri_mme_performance.inp - OK ( 3.17 sec) test_minimax.inp - OK ( 0.90 sec) test_shg_integrals_01.inp - OK ( 2.03 sec) test_shg_integrals_02.inp - OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/LIBTEST (152 of 251) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-4 (174 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 1.78 sec) HeH-cdft-newton-fd1.inp -2.432124886770281 OK ( 6.92 sec) HeH-cdft-md-newton-1-1.inp -2.438122049648029 OK ( 3.90 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661480570 OK ( 5.09 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476474 OK ( 4.89 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302059 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-3 (163 of 251) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-5 (175 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600303416830 OK ( 11.36 sec) 2H2O_dpa_2.inp -34.38595410226949 OK ( 10.58 sec) 2H2O_dpa_3.inp -34.38555802218075 OK ( 11.86 sec) 2H2O_dpa_4.inp -34.32111655590583 OK ( 8.99 sec) 2H2O_dpa_5.inp -34.38555801256381 OK ( 16.34 sec) 2H2O_dpa_6.inp -34.32111668612986 OK ( 13.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lrigpw-2 (145 of 251) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-shell-pol (176 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287976 OK ( 6.89 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287976 OK ( 7.40 sec) CH3-BP-NONE.inp -7.36784986947978 OK ( 7.20 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 8.09 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702645 OK ( 7.09 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343349488 OK ( 9.76 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-admm-1 (155 of 251) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-stress (177 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.23 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.82 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.25 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.08 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.96 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.23 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.64 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.07 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.46 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.67 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.18 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.11 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.32 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.21 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467593 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-2 (166 of 251) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hirshfeld (178 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.20 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.16 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.08 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.30 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.09 sec) ethene.inp 0.300193181240E-02 OK ( 0.35 sec) butane.inp 0.465913117368E-01 OK ( 1.17 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.49 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.34 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.48 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.37 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.31 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.35 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.35 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.29 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.37 sec) h2po4.inp -0.793833783008E+01 OK ( 0.76 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.13 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.13 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.31 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.14 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-2 (164 of 251) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-image (179 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 0.37 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.75 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.81 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.64 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 0.88 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.01 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 0.92 sec) ace_ala_nme_pm6_07.inp -67.527158337795754 OK ( 1.69 sec) ace_ala_nme_pm6_08.inp -67.527158150233163 OK ( 1.67 sec) ace_ala_nme_pm6_09.inp -67.527158454243590 OK ( 1.80 sec) ace_ala_nme_pm6_10.inp -67.527164781090733 OK ( 0.97 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 0.93 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.03 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.30 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.36 sec) H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-2 (170 of 251) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-4 (180 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137077549 OK ( 5.71 sec) si8_lsd_broy_wc_list.inp 992.1693046675 OK ( 5.59 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824788 OK ( 5.26 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.29 sec) c8_kerker.inp -44.11857062837843 OK ( 1.17 sec) c8_pmix.inp -43.56688833744338 OK ( 1.19 sec) c8_pmix_gapw.inp -41.11266625407826 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-6-3 (167 of 251) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-meta (181 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.45 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.53 sec) H+.inp 0.016349647995117 OK ( 0.50 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.30 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632469 OK ( 0.07 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 ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.34 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.87 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.09 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.53 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.05 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.03 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.39 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 3.89 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.20 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.17 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-3 (165 of 251) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-2 (182 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.84 sec) HeH-cdft-newton-fd1backward.inp -2.80098785517143 OK ( 1.72 sec) HeH-cdft-newton-fd2.inp -2.71319759384067 OK ( 2.16 sec) HeH-cdft-newton-fd1central.inp -2.76357315490587 OK ( 2.15 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852328955794 OK ( 5.65 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516507 OK ( 1.27 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811926991 OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-2 (171 of 251) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine-2 (183 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.05 sec) ch2o-2.inp -5.82159061359820 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.08 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.81 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.79 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.45 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.78 sec) MoS.inp -2.99616182900092 OK ( 0.38 sec) n2.inp -4.86560729572791 OK ( 0.50 sec) s2.inp -4.83731808711857 OK ( 0.25 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.74 sec) co2_1.inp -8.55586246566686 OK ( 0.04 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.82 sec) si_kp2.inp - OK ( 8.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/DFTB/regtest-nonscc (172 of 251) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-1 (184 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581135 OK ( 3.33 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728339 OK ( 4.46 sec) CH3-hybrid-handh-lsd.inp -39.50416074421409 OK ( 3.97 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535603 OK ( 3.94 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303254 OK ( 3.90 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 4.29 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-2 (169 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-1 (185 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.32 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.42 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.25 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.11 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.11 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.12 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.36 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.42 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.14 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.15 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.34 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.77 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.67 sec) sod.inp 0.119421504330E+02 OK ( 0.28 sec) sod2.inp 0.119421504330E+02 OK ( 0.34 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.13 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.11 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.25 sec) H2O-ST_debug.inp 0.0000019833 OK ( 3.88 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.31 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.26 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.65 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.92 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-2 (173 of 251) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/DFTB/regtest (186 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.46 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.40 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.34 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.39 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.39 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.36 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.40 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452909E-02 OK ( 6.02 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.69 sec) mtd_test0_cuthill.inp -0.876148634960E-02 OK ( 6.72 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 7.51 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-15 (168 of 251) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/xTB/regtest (187 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-4 4ring1.inp -596.99320496885184 OK ( 2.59 sec) 4ring2.inp -596.99253711514257 OK ( 2.14 sec) 5ring1.inp -747.21035426293429 OK ( 2.13 sec) 5ring2.inp -747.21035426291746 OK ( 2.19 sec) 5ring3.inp -747.20965558444038 OK ( 2.00 sec) 6ring1.inp -896.90110401254969 OK ( 2.27 sec) 6ring2.inp -896.90118006227169 OK ( 1.92 sec) 6ring3.inp -896.90058084917882 OK ( 2.09 sec) 6ring4.inp -896.90057395776989 OK ( 2.04 sec) 6ring5.inp -896.90289451061835 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-4 (174 of 251) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-9 (188 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.68 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.52 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.74 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 7.10 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.28 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-5 (175 of 251) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-gapw (189 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.33 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.37 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.47 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.32 sec) o2_ot_chol_1.inp -31.70785812513002 OK ( 0.53 sec) o2_ot_chol_diis_1.inp -31.82229826058754 OK ( 0.60 sec) o2_ot_lwdn_1.inp -31.70373819277881 OK ( 0.39 sec) o2_ot_lwdn_diis_1.inp -31.81621403029243 OK ( 0.57 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.21 sec) h2o_ot_precond_3.inp -15.99989407904091 OK ( 0.17 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.14 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079420190 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.16 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.22 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.22 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.39 sec) no_ot_precond_6.inp -24.52785846600639 OK ( 0.30 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.30 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.33 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.25 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine-2 (183 of 251) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-1 (190 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 2.83 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.45 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.65 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.18 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-stress (177 of 251) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-4 (191 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.48 sec) htest_2.inp -17.14603641519600 OK ( 0.39 sec) htest_3.inp -17.14603641519599 OK ( 0.48 sec) htest_4.inp -17.14603641519600 OK ( 0.54 sec) htest_5.inp -17.14603641519600 OK ( 0.44 sec) htest_6.inp -17.14603641519601 OK ( 1.01 sec) htest_7.inp -17.13771713041178 OK ( 0.63 sec) htest_8.inp -17.13771713041178 OK ( 0.53 sec) htest_9.inp -17.13771713041179 OK ( 1.27 sec) hlsd_1.inp -16.81101156813313 OK ( 1.35 sec) hlsd_2.inp -16.81101156813313 OK ( 1.70 sec) hlsd_3.inp -16.81101156813313 OK ( 0.91 sec) hlsd_4.inp -16.81101156813312 OK ( 0.78 sec) hlsd_5.inp -16.81101156813313 OK ( 1.23 sec) hlsd_6.inp -16.80070757658133 OK ( 1.00 sec) hlsd_7.inp -16.80070757658133 OK ( 1.24 sec) hlsd_8.inp -16.80070757658133 OK ( 1.77 sec) hlsd_9.inp -16.80070757658134 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hirshfeld (178 of 251) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-1 (192 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428938726 OK ( 13.57 sec) input_shell.inp -178.836492432536687 OK ( 13.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-shell-pol (176 of 251) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-chi-1 (193 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976350 OK ( 4.83 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976337 OK ( 5.64 sec) Cu-H2-qmmm-image-2.inp -1.15440438005085 OK ( 4.74 sec) Cu-H2-qmmm-image-3.inp -1.11673069976350 OK ( 7.91 sec) Cu-H2-qmmm-image-4.inp -1.11520145054555 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-image (179 of 251) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-14 (194 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.86 sec) H2-vib_tc.inp -5.75148845 OK ( 6.46 sec) H2O-2.inp -17.14619644944912 OK ( 0.90 sec) H2O-3.inp -17.14553123442894 OK ( 1.05 sec) H2O-4.inp -17.14677584577026 OK ( 1.16 sec) ZrO.inp -62.20520122490134 OK ( 0.65 sec) Ar-12.inp -21.04251999575906 OK ( 0.97 sec) Ar-13.inp -21.12624107439710 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-2-1 (184 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-10 (195 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 22.50 sec) acid_water_meta.inp -79.84585655596963 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-meta (181 of 251) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.77 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.89 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 6.22 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 7.48 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 11.75 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005367215 OK ( 7.23 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644231493 OK ( 6.31 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 11.41 sec) G0W0_OH_PBE.inp 11.80 OK ( 13.61 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.31 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gw-cubic (147 of 251) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine (196 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-1 (197 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.36 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.09 sec) epc_1.inp -4.07357205844602 OK ( 0.11 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 1.14 sec) fdeb_2.inp - OK ( 1.10 sec) fdeb_3.inp - OK ( 1.09 sec) fdeb_4.inp - OK ( 1.73 sec) fdeb_5.inp - OK ( 0.98 sec) fdeb_6.inp - OK ( 1.37 sec) fdeb_7.inp - OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/DFTB/regtest (186 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest_2 (198 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490561 OK ( 13.60 sec) H2O-02.inp -17.157097357548068 OK ( 13.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-2 (182 of 251) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-1 (199 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260899 OK ( 3.63 sec) 2gly_IT-NEB-CV.inp -1.78745287525766 OK ( 5.07 sec) 2gly_IT-NEB-CV-res.inp -1.79824935496430 OK ( 1.81 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295093743 OK ( 9.80 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84551931993559 OK ( 8.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-4 (180 of 251) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-2 (200 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.21 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.26 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.21 sec) epc_1.inp -5.77019903377017 OK ( 0.28 sec) epc_2.inp -5.77017237051011 OK ( 0.23 sec) epc_3.inp -5.77019903377017 OK ( 0.30 sec) epc_4.inp -5.77021119370205 OK ( 0.32 sec) fdeb_1.inp - OK ( 1.22 sec) fdeb_2.inp - OK ( 1.67 sec) fdeb_3.inp - OK ( 1.28 sec) fdeb_4.inp - OK ( 1.36 sec) fdeb_5.inp - OK ( 1.03 sec) fdeb_6.inp - OK ( 1.55 sec) fdeb_7.inp - OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/xTB/regtest (187 of 251) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-2-erf (201 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113239 OK ( 3.42 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.28 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.10 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.14 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.36 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.12 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.37 sec) dftd3src1.inp -0.02610167828267 OK ( 6.03 sec) dftd3src2.inp -0.01190472610032 OK ( 11.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dft-vdw-corr-1 (185 of 251) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-md-lgvregion (202 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.30 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.15 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.10 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.15 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.04 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.20 sec) argon.inp -0.211229963864E+00 OK ( 0.83 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.82 sec) water_1.inp 0.374760458659E-02 OK ( 1.07 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.14 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.95 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-1-1 (192 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-2-swave (203 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.83 sec) crys_per_qmmm_anal.inp -0.03306937253905 OK ( 2.46 sec) crys_per_qmmm_spln.inp -0.03306936689206 OK ( 2.80 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.48 sec) acn-qmmm-re.inp -14.78512402427980 OK ( 0.77 sec) acn-conn-1.inp -291.98859134038003 OK ( 2.88 sec) wat_nacl.inp -16.691503876247431 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-4 (191 of 251) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.76 sec) HeH-cdft-secant.inp -2.43380161366961 OK ( 3.12 sec) HeH-cdft-broyden-bt1.inp -2.43247404298240 OK ( 4.86 sec) HeH-cdft-broyden-bt2.inp -2.43226496743035 OK ( 4.51 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790313187 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-4-1 (190 of 251) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-8 (204 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-2 (205 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728838 OK ( 2.87 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 2.94 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475109 OK ( 8.24 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-gapw (189 of 251) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-eda (206 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.93 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.33 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.99 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.09 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.01 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.05 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.02 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 ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-14 (194 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-gauss (207 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.90 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.90 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.88 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.66 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.45 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.84 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.56 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.78 sec) Si_tersoff_qmmm.inp -3418.06809308956281 OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/SE/regtest_2 (198 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-3 (208 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 2.38 sec) water-cdft-1.inp 7.980507208154 OK ( 0.46 sec) water-cdft-2.inp 7.980507208154 OK ( 0.46 sec) water-cdft-3.inp 7.980507208154 OK ( 0.47 sec) water-cdft-4.inp 7.980507208154 OK ( 0.48 sec) water-cdft-5.inp 7.980507208154 OK ( 0.45 sec) water-cdft-6.inp 7.980507208154 OK ( 0.49 sec) water-cdft-9.inp 9.993315307080 OK ( 5.78 sec) water-cdft-7.inp 7.895327942825 OK ( 0.46 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-1 (197 of 251) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-epr-2 (209 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.56 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.38 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 6.32 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-chi-1 (193 of 251) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.25 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.29 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.24 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.53 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.59 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.67 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.71 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.20 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.64 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.60 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.22 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.90 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.68 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-10 (195 of 251) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-1-vib (210 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-all-electron (211 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 1.01 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 0.97 sec) h2o_ot_refine_diis_1.inp -17.16034285286429 OK ( 0.99 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.97 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.46 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.49 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.74 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 1.71 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.38 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine (196 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-1 (212 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.49 sec) NO2-ROKS.inp -203.77833570926882 OK ( 3.10 sec) C-levelshift.inp -37.44694658478323 OK ( 1.68 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.87 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gapw-2 (200 of 251) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FARMING/regtest-1 (213 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008331 OK ( 7.58 sec) Li.inp -7.442887463667490 OK ( 9.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mp2-1 (199 of 251) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-1 (214 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030350 OK ( 1.62 sec) langevin_regions-2.inp -34.29678091854613 OK ( 1.48 sec) langevin_regions-3.inp -34.28350497030320 OK ( 1.48 sec) langevin_regions-4.inp -34.28727330166256 OK ( 1.42 sec) langevin_regions-5.inp -34.36743843099542 OK ( 1.91 sec) langevin_regions-6.inp -34.36335813031191 OK ( 2.04 sec) langevin_regions-7.inp -34.37404120268086 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-md-lgvregion (202 of 251) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-9 (215 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 21.81 sec) C2H4_GRRM.inp -13.92453880694717 OK ( 0.58 sec) h2o_GRRM.inp 1465.675518 OK ( 3.11 sec) C2H4_frozen_GRRM.inp -13.92453880694717 OK ( 0.30 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.39 sec) C2H4_SCINE.inp -13.13721155240761 OK ( 0.87 sec) h2o_SCINE.inp 1465.675518 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-gpw-9 (188 of 251) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine-3 (216 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/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 ( 0.02 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-gauss (207 of 251) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-11 (217 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795369 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194751 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860537 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633005 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177298 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137750 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 2.02 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 1.98 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 2.45 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-2-erf (201 of 251) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-as (218 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073052470 OK ( 11.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-eda (206 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-1 (219 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.80 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.44 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.50 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.36 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.56 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.47 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.66 sec) HeH-cdft-5.inp 0.1451730892930 OK ( 0.93 sec) HeH-cdft-6.inp 0.1451730892930 OK ( 0.94 sec) HeH-cdft-7.inp 0.1451730892930 OK ( 0.91 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-2 (205 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-13 (220 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.71 sec) farming-2.inp - OK ( 0.75 sec) farming-3.inp - OK ( 0.60 sec) farming-4.inp - OK ( 0.71 sec) farming-5.inp - OK ( 0.76 sec) farming-6.inp - OK ( 0.63 sec) farming-7.inp - OK ( 0.69 sec) farming-8.inp - OK ( 0.57 sec) farming-9.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FARMING/regtest-1 (213 of 251) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-3 (221 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429052 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743868 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732480 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989873 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490552 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798297 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-2-swave (203 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-2 (222 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.76 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.71 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-all-electron (211 of 251) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-3-1 (223 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.55 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.50 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-epr-2 (209 of 251) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mom-1 (224 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880588 OK ( 1.92 sec) wfn_ex2.inp -636.12635360967965 OK ( 1.94 sec) wfn_ex3.inp -636.12635356504040 OK ( 2.00 sec) wfn_ex4.inp -636.12635359101000 OK ( 2.24 sec) H2O-4.inp -636.04298707712996 OK ( 3.19 sec) LiH.inp 1.045281E+01 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-3 (208 of 251) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-1 (225 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/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 ( 0.35 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-9 (215 of 251) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-3 (226 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.08 sec) G87_2.inp -0.145433971013E+01 OK ( 3.05 sec) G96.inp -0.136974966200E+01 OK ( 3.07 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.19 sec) water.inp -0.217671791223E-04 OK ( 1.00 sec) water_vel.inp 0.326955141887E-03 OK ( 1.09 sec) water_2.inp 0.210987116850E-02 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-8 (204 of 251) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/optimize_input/regtest-1 (227 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088571 OK ( 2.83 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104144 OK ( 2.98 sec) H2O-hybrid-pbe0.inp -76.31995335312662 OK ( 3.10 sec) H2O-hybrid-b3lyp.inp -76.37338940401843 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hybrid-1 (212 of 251) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-spin-spin-1 (228 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.25 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 ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-11 (217 of 251) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-properties/resp (229 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.59 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232860 OK ( 0.85 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232859 OK ( 0.76 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.33 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.31 sec) o2_ot_refine_3.inp -31.60858514413308 OK ( 0.49 sec) o2_ot_refine_4.inp -31.58768162895741 OK ( 0.44 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080254976 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.22 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-refine-3 (216 of 251) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-2 (230 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.14 sec) driver.inp 0.1072347063760515E+03 OK ( 0.37 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.82 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/optimize_input/regtest-1 (227 of 251) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-1 (231 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 0.97 sec) He_pao_initguess_exp.inp -2.888972913350786 OK ( 0.53 sec) He_pao_initguess_fock.inp -2.888972913350786 OK ( 0.60 sec) He_pao_initguess_rotinv.inp -2.888972913350786 OK ( 0.52 sec) He_pao_initguess_gth.inp -2.888972913350786 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-pao-3 (226 of 251) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-field (232 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.72 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.89 sec) H2-rtp.inp -0.90223968349591 OK ( 0.93 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.40 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.08 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rtp-1 (219 of 251) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-3 (233 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.91 sec) be.inp -14.49107600944466 OK ( 8.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-as (218 of 251) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-optbas (234 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.41 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.17 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SE/regtest-3-1 (231 of 251) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775376 OK ( 1.16 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.32 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.26 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-1 (225 of 251) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-linearscaling (235 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SWARM/regtest-glbopt-1 (236 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.46 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-13 (220 of 251) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/TAMC/regtest (237 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-field efield.inp - OK ( 0.15 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-field (232 of 251) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS (238 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.90 sec) ch4-gapw-issc-2.inp 0.1124123675279342E+01 OK ( 0.96 sec) no-gapw-issc-1.inp 0.2411285287406013E+03 OK ( 1.14 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.78 sec) he-polar-1.inp 0.136258E+02 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-spin-spin-1 (228 of 251) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.12 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.12 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-1 (214 of 251) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-3 (239 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.23 sec) 2gly_DIIS-NEB.inp -2.62726002522032 OK ( 1.18 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.88 sec) 2gly_DIIS-SD-2.inp -1.06490775790859 OK ( 1.24 sec) 2gly_DIIS-DNEB.inp -1.91989337360326 OK ( 1.08 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-2 (222 of 251) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lsroks (240 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.73 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 3.23 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-3 (221 of 251) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-lrigpw (241 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-2 (242 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.71 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.42 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.42 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574081 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-cdft-3-1 (223 of 251) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-fftw (243 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.97 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.95 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 0.99 sec) h2o_pbe_mom_s3.inp -16.81975343065704 OK ( 0.83 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 1.08 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.90 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-mom-1 (224 of 251) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-libxc (244 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.34 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.28422156E-01 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/SWARM/regtest-glbopt-1 (236 of 251) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sto (245 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.63 sec) w3-filter.inp -51.14051793253823 OK ( 0.98 sec) w3-filter-2.inp -78.30555080313947 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-linearscaling (235 of 251) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.57 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.43 sec) vib-mixed.inp 2160.693948 OK ( 3.23 sec) dip-mixed.inp -17.248506334913014 OK ( 0.83 sec) vib-int-mixed.inp 2284.489403 OK ( 13.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ot-1-vib (210 of 251) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097320 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QMMM/QS/regtest-lrigpw (241 of 251) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/ATOM/regtest-libxc (244 of 251) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-4 (247 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-trustr (248 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.82 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/NEB/regtest-3 (239 of 251) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nlmo (249 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983699 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-fftw (243 of 251) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-ri (250 of 251) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-gal19 (251 of 251) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.53 sec) CH3OH_periodic.inp 2.456029 OK ( 0.43 sec) graphite.inp -1.073313 OK ( 3.09 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.47 sec) graphite_REPEAT.inp 0.006058 OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-properties/resp (229 of 251) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-lsroks (240 of 251) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.66 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nmr-2 (230 of 251) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171455 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/Fist/regtest-gal19 (251 of 251) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-2 (242 of 251) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.62 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/FE/regtest-3 (233 of 251) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/TAMC/regtest dimer.inp -31.336010784234496 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/TAMC/regtest (237 of 251) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 1.36 sec) opt-1.inp -.46916008E+03 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-optbas (234 of 251) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sto H2O_t1.inp -75.65968909944937 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-sto (245 of 251) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS C.inp -5.33863059845550 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS (238 of 251) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 0.80 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911034 OK ( 0.82 sec) H2O-dft-ls-PROOT3.inp -17.031737715858675 OK ( 0.77 sec) H2O-dft-ls-PROOT4.inp -17.031737702676615 OK ( 0.72 sec) H2O-dft-ls-PROOT5.inp -17.031737600350898 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154914 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154907 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154910 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154839 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161348 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154910 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154914 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154914 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154914 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-dm-ls-scf-4 (247 of 251) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 8.61 sec) Si-nlmos.inp 118.5296581662 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-nlmo (249 of 251) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593164 OK ( 6.53 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846886181 OK ( 6.49 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957457742 OK ( 4.32 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900226 OK ( 4.07 sec) Cubic_RPA_CH3.inp -7.414901056475378 OK ( 7.63 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386949056 OK ( 5.42 sec) RPA_kpoints_H2O.inp -17.384612021187515 OK ( 30.61 sec) RPA_kpoints_H2O_batched.inp -17.384612021187518 OK ( 46.31 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520515 OK ( 10.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-rpa-cubic-scaling (162 of 251) done in 125.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718750 OK ( 8.37 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944181 OK ( 8.54 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944180 OK ( 8.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 251) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781748 OK ( 8.19 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 19.90 sec) water-ionic-md-cauchy.inp -33.942337065602942 OK ( 3.11 sec) ice-block-diag-trustr.inp -137.557304501040818 OK ( 11.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-almo-trustr (248 of 251) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524360433 OK ( 2.69 sec) H2O-hfx-identity.inp -75.70775582876843 OK ( 2.94 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303449362 OK ( 10.34 sec) H2O-hybrid-b3lyp.inp -76.15358900493997 OK ( 0.85 sec) CH-hfx-ri-mo.inp -37.91967383839861 OK ( 0.68 sec) CH-hfx-ri-rho.inp -38.26006228355948 OK ( 4.86 sec) CH3-ADMM.inp -7.36918928538391 OK ( 4.45 sec) CH3-hfx-converged.inp -7.21317273073587 OK ( 12.38 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949193859 OK ( 20.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/tests/QS/regtest-hfx-ri (250 of 251) done in 62.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/QMMM/QS/regtest-3/constr_hb_qm.inp.out : Total energy: : ref = -30.55019251858206 new = -30.55019251858461 relative error : 8.33806761e-14 > numerical tolerance = 8e-14 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_11-47-09 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=104.05, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=41.68899999999998, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.464800000000015, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.368499999999997, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.828000000000003, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.558000000000002, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3301 Total number of tests 3302 GREPME 0 1 3301 0 3302 X Summary: correct: 3301 / 3302; wrong: 1; 16min Status: FAILED -------------------------------------------------------------------------- Regtest took 945.00 seconds. -------------------------------------------------------------------------- Sat Jul 11 12:02:53 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-07-11 12:02:54+00:00