StartDate: 2020-07-11 12:02:56+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-mpich... success :-) Trying to pull image cp2k-ssmp... image not found. #################### Building Image cp2k-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-132:gittree-8708245-buildargs-68b329d Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9b20151c95f6 Step 3/9 : WORKDIR /workspace ---> Using cache ---> 9c2f8e6752ad Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> da315443ef35 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> 4d990324ce2a Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 29f092b28a57 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in 81ad2b19ecd6 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 81ad2b19ecd6 ---> 29221fbfac40 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> c774e165bad9 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in ea0e0bf2d435 Removing intermediate container ea0e0bf2d435 ---> 365b3ffcb27c Successfully built 365b3ffcb27c Successfully tagged gcr.io/cp2k-org-project/img_cp2k-ssmp-arch-132:gittree-0916c5d-buildargs-5408dc4 Pushing image cp2k-ssmp... done. #################### Running Image cp2k-ssmp #################### ========== 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 12:25:27 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27 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 = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/g++ AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__PLUMED2 -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -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'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.7/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.7/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -L'/opt/cp2k-toolchain/install/cosma-2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.1/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' LIBS = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gfortran --version GNU Fortran (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gcc --version gcc (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 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_12-25-27/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 (0x00007fff6a9bc000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f3bdca09000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f3bdc802000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f3bdc5fe000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libstdc++.so.6 (0x00007f3bdc21f000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f3bdc002000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f3bdbde3000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f3bdb9c0000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f3bdb7b9000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas.so.0 (0x00007f3bdaa3b000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgfortran.so.5 (0x00007f3bda5aa000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f3bda20c000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgomp.so.1 (0x00007f3bd9fd6000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgcc_s.so.1 (0x00007f3bd9dbe000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libquadmath.so.0 (0x00007f3bd9b77000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f3bd9786000) /lib64/ld-linux-x86-64.so.2 (0x00007f3bdcc54000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f3bd8db2000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f3bd8b8f000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f3bd867c000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f3bd8474000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm plumed2 spglib Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/test/UNIT/parallel_rng_types_unittest (1 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/UNIT/parallel_rng_types_unittest (1 of 253) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/test/UNIT/libcp2k_unittest (2 of 253) Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/test/UNIT/grid_collocate_unittest (3 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-corr_dipm (4 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/UNIT/grid_collocate_unittest (3 of 253) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-gapw (5 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/UNIT/libcp2k_unittest (2 of 253) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rs-dhft (6 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sos-mp2-lr (7 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rpa-lr (8 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-lr (9 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-xastdp (10 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-negf (11 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-negf-fft (12 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa-axk (13 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa-rse (14 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-hirshfeld (15 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-embed (16 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pod (17 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-1 (18 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-2 (19 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 1.77 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.54 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.41 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.38 sec) HeH-cdft-3.inp 1.197176200352 OK ( 0.64 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-hirshfeld (15 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-3 (20 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144230 OK ( 6.90 sec) H2O-srLDAlrMP2.inp -14.953293495364402 OK ( 8.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rs-dhft (6 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-diag (21 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774930 OK ( 13.25 sec) Cubic_RPA_RSE_H2.inp -1.174785704119251 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa-rse (14 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-1 (22 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660483 OK ( 11.63 sec) H2O-sos-mp2-lr.inp -16.861066997406514 OK ( 11.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sos-mp2-lr (7 of 253) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-2 (23 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.68 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 21.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-corr_dipm (4 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-3 (24 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261935 OK ( 7.38 sec) H2O-mp2-gpw-lr.inp -16.964068900722367 OK ( 4.99 sec) H2O-ri-mp2-lr.inp -16.861821881784454 OK ( 8.73 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031778 OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-lr (9 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-4 (25 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621200 OK ( 8.25 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017360 OK ( 5.54 sec) H2O-rpa-axk-lr.inp -16.840956522839001 OK ( 17.45 sec) H2O-rpa-cubic-lr.inp -16.867724875642335 OK ( 10.62 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752358 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rpa-lr (8 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-5 (26 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-negf li_chain.inp - OK ( 48.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-negf (11 of 253) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-strong (27 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 52.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-negf-fft (12 of 253) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-5 (28 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 1.48 sec) H2O-32-xtb-ls-2.inp -46.150675466617471 OK ( 0.40 sec) H2O-32-xtb-ls-3.inp -92.315985244652225 OK ( 0.49 sec) H2O-32-xtb-ls-4.inp -92.315984055047508 OK ( 0.67 sec) H2O-32-xtb-ls-5.inp -92.315984900840107 OK ( 0.78 sec) H2O-32-xtb-ls-6.inp -92.315984055047508 OK ( 0.62 sec) H2O-32-xtb-ls-7.inp -92.315984880279274 OK ( 0.73 sec) H2O-32-xtb-ls-8.inp -92.315984903564342 OK ( 0.73 sec) H2O-xtb-tc2-1.inp -92.315984177510984 OK ( 0.73 sec) H2O-xtb-tc2-2.inp -92.315984177511282 OK ( 0.70 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.40 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.40 sec) h2o_vib.inp 1465.675518 OK ( 3.03 sec) tmol.inp -41.908538858132424 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-4 (25 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Pimd/regtest-1 (29 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411406332 OK ( 31.99 sec) RPA_AXK_H2O_svd.inp -17.230359328506911 OK ( 28.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa-axk (13 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Pimd/regtest-2 (30 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 0.91 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 3.50 sec) H2O-field.inp - OK ( 8.30 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 0.76 sec) HF-field.inp -5.62817044142138 OK ( 1.62 sec) HF-field-gopt.inp -5.66007154676741 OK ( 0.78 sec) HF-field-debug.inp - OK ( 9.43 sec) HF-dfilter-debug.inp - OK ( 4.81 sec) HF-dfield-gopt.inp -5.66113975857426 OK ( 2.30 sec) HF-dfield.inp -5.66099020966660 OK ( 0.81 sec) HF-dfield-debug.inp - OK ( 5.04 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.17 sec) HF-loc-field-gopt.inp -5.66976248277397 OK ( 0.87 sec) HF-loc-field-debug.inp - OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-2 (23 of 253) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-grad (31 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 0.96 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 2.02 sec) He2H-cdft-state-1b.inp 0.515235783272 OK ( 3.64 sec) He2H-cdft-state-2a.inp 1.994632273708 OK ( 3.29 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 1.58 sec) He2H-mixed-cdft-1.inp -6.84813719577585 OK ( 1.15 sec) He2H-mixed-cdft-2.inp -7.90368523903498 OK ( 1.12 sec) He2H-mixed-cdft-3.inp -5.78009324694444 OK ( 1.02 sec) He2H-mixed-cdft-4.inp -6.73674733890239 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-5 (28 of 253) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-2 (32 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.21 sec) h2o_rtp.inp -5.76549019124211 OK ( 6.43 sec) h2o_emd.inp -5.76683221354593 OK ( 2.91 sec) si8_wan.inp -14.36403406802523 OK ( 1.95 sec) si_kp.inp -14.75266668155263 OK ( 4.05 sec) tmol.inp -41.90853885813244 OK ( 0.76 sec) ch2o.inp -7.84456570305607 OK ( 0.21 sec) ch2o_print.inp -7.84456570305607 OK ( 0.26 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.20 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.67 sec) ch2o_loc.inp -13.55045387785768 OK ( 1.21 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.83 sec) si_print.inp -14.75266668154362 OK ( 3.71 sec) si_band.inp -14.75266668154362 OK ( 3.29 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.27 sec) graphite-stm.inp -7.91352193418835 OK ( 17.52 sec) si_dos.inp -14.75266668154362 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-3 (24 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-2 (33 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 40.82 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 36.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-3 (20 of 253) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-2 (34 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.06 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.36 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.96 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.64 sec) tmol.inp -41.90853885813244 OK ( 0.46 sec) h2.inp -1.03458111733093 OK ( 0.29 sec) h2_kab.inp -0.99816595710837 OK ( 0.36 sec) h2o-md.inp -185.14802701162759 OK ( 11.87 sec) h2o_str.inp -5.76547341028038 OK ( 3.81 sec) h2o-atprop.inp -185.16704903779578 OK ( 13.71 sec) h2o-atprop0.inp -187.45499307089054 OK ( 2.33 sec) si_geo.inp -14.55678348978413 OK ( 3.08 sec) si_kp.inp -14.75431646565681 OK ( 35.68 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-1 (22 of 253) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-3 (35 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716476 OK ( 10.96 sec) bn.inp -50.599959228811841 OK ( 12.95 sec) BNH2-sheet.inp -13.641848377424141 OK ( 23.42 sec) FH-chain.strong.inp -98.638850796748230 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-strong (27 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-p-efield (36 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 10.72 sec) h2o_polar.inp 0.164538039002E+02 OK ( 14.35 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 8.60 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 10.48 sec) h2o_gga.inp 0.163373158129E+02 OK ( 30.68 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 32.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-1 (18 of 253) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-stress (37 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846773 OK ( 2.67 sec) He2-cdft-diag-1.inp -4.526329437291768 OK ( 2.99 sec) He2-cdft-diag-2.inp -4.526329530761113 OK ( 2.79 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 1.82 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 1.63 sec) He2-mixed-cdft-diag-3.inp 444.493471275989 OK ( 2.15 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 1.84 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 2.00 sec) He2-mixed-cdft-diag-7.inp 535.869873289158 OK ( 1.53 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112481367 OK ( 2.09 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417632286 OK ( 2.50 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790118048 OK ( 1.95 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224521545 OK ( 15.45 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335493572 OK ( 13.53 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075429254 OK ( 17.29 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177842 OK ( 15.83 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401378 OK ( 8.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-diag (21 of 253) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa (38 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.70 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.75 sec) H2O-B3LYP-full.inp 519.822873 OK ( 8.94 sec) H2O-B3LYP-full-restart.inp - OK ( 1.50 sec) CO-PBE0.inp 519.471902 OK ( 6.53 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 15.90 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.75 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 5.98 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 3.98 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 4.71 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 4.37 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 21.92 sec) CH3-PBE-uks.inp 265.243341 OK ( 22.95 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.16 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-xastdp (10 of 253) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kg (39 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 16.12 sec) hellium-pbe-4A.inp -4.96152027219931 OK ( 29.86 sec) hellium-pbe-5A.inp -4.96149931109142 OK ( 22.61 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 16.18 sec) furane-pbe-4A.inp -80.83277823390867 OK ( 44.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pod (17 of 253) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ec (40 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918434 OK ( 8.53 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918425 OK ( 10.52 sec) CH3-BP-CAUCHY.inp -7.34857884918429 OK ( 10.23 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959356 OK ( 5.94 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 13.03 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 2.90 sec) O2-triplet-ADMMS.inp -31.32005439236526 OK ( 28.93 sec) MD-1.inp -8.05212222472219 OK ( 21.18 sec) H2-geo-ALL.inp -1.15560300364678 OK ( 14.45 sec) MD-2-ALL.inp -8.05318571796030 OK ( 16.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-gapw (5 of 253) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-4 (41 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331250021E+02 OK ( 36.47 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 37.02 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 14.34 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 46.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-debug-2 (19 of 253) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-8 (42 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 30.79 sec) ice.inp -46.31849039724642 OK ( 11.93 sec) ice2.inp -46.30633640910419 OK ( 29.10 sec) Ru_geo.inp -7.01246011343528 OK ( 18.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/xTB/regtest-5 (26 of 253) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-3 (43 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.14 sec) ch2o_t2.inp 0.241502E+00 OK ( 18.15 sec) ch2o_t3.inp 0.183087E+00 OK ( 9.74 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-3 (35 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-3 (44 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25545759E-01 OK ( 5.43 sec) H2O_stress_numdiag_mme.inp 7.69447589E-02 OK ( 9.46 sec) H2_stress_num.inp -3.92969740E+00 OK ( 14.98 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 10.70 sec) CH3_stress_an.inp 1.66383002E+01 OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-stress (37 of 253) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-5 (45 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159454970 OK ( 12.67 sec) H2O_grad_gpw.inp -16.990049463276247 OK ( 12.78 sec) H2_H2_no_freeHFX.inp -2.307711033963892 OK ( 7.24 sec) O2_dyn.inp -31.519148246528506 OK ( 8.81 sec) O2_dyn_mme.inp 0.50585576 OK ( 15.05 sec) CH_dyn_screen.inp -5.700371246971501 OK ( 10.40 sec) MOM_MP2_geoopt.inp -13.969021685350848 OK ( 11.54 sec) H2O_MD_mme.inp -17.056807611793548 OK ( 19.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-grad (31 of 253) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx (46 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 11.58 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110756 OK ( 13.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-3 (44 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-2 (47 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379991 OK ( 1.28 sec) H2O-sl.inp -16.68704759379984 OK ( 1.84 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 1.37 sec) H2O-lsd-sl.inp -16.68704759379984 OK ( 1.96 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 1.28 sec) H2O-lsd-sl_ic.inp -16.68704759379984 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-2 (47 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-7-1 (48 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385549411 OK ( 13.89 sec) H2O_H2_pbe_mp2.inp -18.317851247005752 OK ( 19.47 sec) H2O_H2_pbe_rpa_restart.inp -18.361085684018715 OK ( 6.59 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805931793 OK ( 51.90 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711871 OK ( 7.70 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558136 OK ( 7.23 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 14.10 sec) H2O_H2_pbe_grid.inp -18.324624975505170 OK ( 13.11 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387241 OK ( 6.42 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378162 OK ( 5.49 sec) H_H_given_embed.inp -0.490806789474779 OK ( 2.19 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765196 OK ( 21.80 sec) H2O_H2_pbe_FAB.inp -18.382658543409697 OK ( 19.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-embed (16 of 253) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mom-2 (49 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375799 OK ( 7.45 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243422 OK ( 7.29 sec) RI_RPA_CH3.inp -7.415612316027771 OK ( 10.20 sec) RI_RPA_H2O_SYRK.inp -17.145691221375795 OK ( 9.00 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 3.82 sec) RI_RPA_H2O_minimax.inp -17.145691263471001 OK ( 8.59 sec) RI_RPA_H2O_PBE0.inp -17.122863632433308 OK ( 9.28 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055312 OK ( 11.44 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743923 OK ( 4.03 sec) RI_RPA_H2O_svd.inp -17.145632690184598 OK ( 8.47 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845128 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-rpa (38 of 253) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw (50 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kg H2_MD.inp -3.154884778161067 OK ( 12.97 sec) H2_MD-2.inp -3.154886946058586 OK ( 10.05 sec) H2_MD-3.inp -2.128219662236267 OK ( 6.56 sec) H2-libxc.inp -3.045353063882920 OK ( 0.61 sec) H2-libxc-ot.inp -3.045353063674081 OK ( 2.49 sec) H2-libxc-diag.inp -3.045353063886825 OK ( 1.34 sec) geo-phase-1.inp -2.229629660299373 OK ( 16.10 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715087444322 OK ( 0.75 sec) H2_KG-2.inp -3.226998870945093 OK ( 3.23 sec) H2_H2O-xcLC.inp -18.143825548681036 OK ( 1.25 sec) H2_H2O-xcLLP.inp -18.143534965542109 OK ( 1.19 sec) H2_H2O-xcPW86.inp -18.143043341041881 OK ( 1.10 sec) H2_H2O-xcPW91.inp -18.142668217740255 OK ( 1.09 sec) H2_H2O-xcT92.inp -18.143724635395159 OK ( 1.13 sec) H2_H2O_ks.inp -18.130229623675429 OK ( 2.90 sec) H2_H2O_lsks.inp -18.130225855669227 OK ( 2.48 sec) H2-none.inp -3.359679985520151 OK ( 1.54 sec) H2_H2O-vdW.inp -18.149003391709417 OK ( 1.30 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.60 sec) H2_H2O-kglri.inp -18.315742999309084 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kg (39 of 253) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rel (51 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153565 OK ( 1.31 sec) H2_H2O_ec.inp -18.464108628179286 OK ( 2.91 sec) H2_H2O_ecprim.inp -18.407102543305843 OK ( 2.39 sec) 2H2O_ecmao.inp -34.083890171069797 OK ( 10.07 sec) 2H2O_ecmao2.inp -34.502458683257345 OK ( 55.17 sec) H2O_ec.inp -17.262953794247288 OK ( 2.16 sec) HF_ec_dipole.inp -24.891706036835366 OK ( 5.40 sec) HF_ec_field.inp -24.890870603139479 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ec (40 of 253) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-qps (52 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328093 OK ( 1.53 sec) H2O_pao_exp.inp -17.202700832967238 OK ( 8.45 sec) H2O_pao_fock.inp -17.202700809207656 OK ( 17.34 sec) H2O_pao_rotinv.inp -17.202692125272872 OK ( 42.82 sec) H2O_pao_eq_prim.inp -17.202700829853729 OK ( 0.80 sec) H2O_pao_gth.inp -17.202684748186684 OK ( 17.67 sec) H2O_pao_exp_cluster.inp -17.202700830166098 OK ( 0.83 sec) H2O_pao_exp_cluster_sp.inp -17.202700063557767 OK ( 0.73 sec) H2O_pao_exp_sp.inp -17.202701003459872 OK ( 0.73 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 15.45 sec) H2O_pao_exp_hybrid.inp -17.202700830086062 OK ( 3.25 sec) H2O_pao_fock_hybrid.inp -17.202700806800529 OK ( 5.21 sec) H2O_pao_rotinv_hybrid.inp -17.202694072062002 OK ( 14.04 sec) H2O_pao_gth_hybrid.inp -17.202681595946526 OK ( 1.78 sec) H2O_ref2.inp -17.202822380855658 OK ( 1.45 sec) H2O_pao_rotinv_restart.inp -17.202811345554370 OK ( 1.37 sec) H2O_pao_check_grad.inp - OK ( 8.47 sec) H2O_pao_mixing.inp -17.204697953018261 OK ( 12.12 sec) H2O_pao_minimal.inp -17.140031230470619 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-2 (33 of 253) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-1 (53 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 22.49 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 20.07 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 31.04 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 21.41 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 24.52 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 20.47 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-2 (34 of 253) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-1 (54 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860782 OK ( 2.48 sec) H2O-field-gopt-lsd.inp -16.84348812829897 OK ( 4.12 sec) H2O-field.inp -15.90320150373298 OK ( 0.62 sec) H2O-field-lsd.inp -15.92914916395197 OK ( 1.23 sec) HF-field.inp -24.70767796237114 OK ( 5.72 sec) HF-field-gopt.inp -24.70292863028821 OK ( 15.99 sec) HF-field-debug.inp - OK ( 27.79 sec) HF-dfilter-debug.inp - OK ( 13.24 sec) HF-dfield-gopt.inp -24.70417205608735 OK ( 10.71 sec) HF-dfield.inp -24.70404339826417 OK ( 5.50 sec) HF-dfield-debug.inp - OK ( 22.09 sec) HF-loc-field.inp -24.70412191165752 OK ( 5.79 sec) HF-loc-field-gopt.inp -24.72100063320860 OK ( 16.68 sec) HF-loc-field-debug.inp - OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-p-efield (36 of 253) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-3 (55 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.44 sec) hcn_ts_r.inp 0.0841824084 OK ( 3.89 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.51 sec) hcn_ts_fix_e.inp -0.0641024942 OK ( 7.61 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.31 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.35 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.91 sec) hcn_md.inp -16.50121471895417 OK ( 5.05 sec) hcn_meta_coord.inp -16.65113632013801 OK ( 5.76 sec) hcn_meta_chaincoord.inp -16.64019903493706 OK ( 5.67 sec) hcn_meta_chaincoord_kind.inp -16.64019903493734 OK ( 6.26 sec) H2O_meta_pop.inp -17.15519746577734 OK ( 5.30 sec) H2O_meta_langevin.inp -17.16840569060968 OK ( 6.55 sec) Au13ico_mtd.inp -433.32355790138416 OK ( 11.12 sec) Au12_rmsd_AB_mtd.inp -397.79481882170182 OK ( 8.08 sec) Au12_rmsd_A_mtd.inp -397.77606915971990 OK ( 8.18 sec) H2O-tpss_lsd.inp -34.34058398103669 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-3 (43 of 253) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-slab (56 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564019 OK ( 3.65 sec) evGW_H2O_PBE.inp -17.052437673814929 OK ( 4.44 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859590194 OK ( 7.43 sec) evGW_OH_PBE.inp -16.414920515701798 OK ( 6.89 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185049512 OK ( 3.85 sec) G0W0_H2O_PBE_periodic.inp -17.144843116455917 OK ( 8.92 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 2.66 sec) evGW_OH_PBE_svd.inp -16.452864482300210 OK ( 6.98 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671251782 OK ( 3.69 sec) scGW0_H2O_PBE.inp -17.118441200805208 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw (50 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-pseudo (57 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 12.32 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606963 OK ( 15.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-1 (53 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-scc (58 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650721 OK ( 3.90 sec) si8_kerker.inp -31.15224294859122 OK ( 4.03 sec) si8_pulay.inp -31.16058546019693 OK ( 3.79 sec) si8_broy.inp -31.14863007620939 OK ( 3.98 sec) si8_pulay_md.inp -31.16148751713627 OK ( 14.07 sec) si8_pulay_skip.inp -31.16145405092689 OK ( 7.41 sec) si8_pulay_reduce.inp -31.16058546019688 OK ( 3.98 sec) si8_pulay_restore.inp -31.16058546019703 OK ( 4.23 sec) si8_pulay_inverse.inp -31.16058546019712 OK ( 4.12 sec) si8_pulay_inv_dbcsr.inp -31.16058546019472 OK ( 3.64 sec) si8_pulay_off.inp -33.01431207828096 OK ( 3.98 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986726 OK ( 3.29 sec) si8_pulay_mocubes.inp -31.16058546019671 OK ( 4.16 sec) si7c_kerker_test4.inp -32.89092890929147 OK ( 4.69 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 4.62 sec) si7c_pulay_gapw.inp -32.83710556026519 OK ( 5.99 sec) si7c_broy_gapw.inp -32.76991775845807 OK ( 6.81 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208422 OK ( 7.80 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739009 OK ( 1.82 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873963 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-5 (45 of 253) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-scc-2 (59 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.50 sec) si8_broy_stm.inp -30.92831595126392 OK ( 3.79 sec) si8_broy_wc.inp 1902.3474024326 OK ( 3.06 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 3.30 sec) si8_broy_wc_crazy_ene.inp 154.1072048799 OK ( 3.25 sec) si8_broy_dav_t300.inp -30.97124289406403 OK ( 4.17 sec) si8_broy_dav_t300_r.inp -31.06536104797007 OK ( 5.77 sec) si8_broy_dav_t5000_r.inp -31.15851464238854 OK ( 3.87 sec) si8_broy_dav_t300_lsd.inp -30.97300207097195 OK ( 7.44 sec) si8_broy_std_md.inp -31.06548770703491 OK ( 9.56 sec) si8_broy_dav_md.inp -31.07283550686800 OK ( 9.86 sec) si8_broy_davsparse_md.inp -31.06607603274068 OK ( 9.09 sec) si8_broy_ch.inp -30.95911274385518 OK ( 8.33 sec) mao_1.inp -34.30168601758710 OK ( 11.54 sec) mao_2.inp -34.30168601758695 OK ( 10.85 sec) mao_3.inp -34.30168601758700 OK ( 11.29 sec) mao_4.inp -16.76483187199740 OK ( 11.59 sec) mao_5.inp -17.15424637321071 OK ( 3.32 sec) local_energy.inp -34.30165995965517 OK ( 3.81 sec) local_stress.inp -31.06560242697211 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-8 (42 of 253) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-3 (60 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-3 cc1.inp -45.38964266770505 OK ( 31.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-3 (55 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot (61 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.99 sec) H2O-6.inp -17.14603641519600 OK ( 0.40 sec) H2-geo-1.inp -0.58531808517131 OK ( 0.62 sec) H2-geo-2.inp -1.12365243716355 OK ( 2.14 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.02 sec) H2-geo-4.inp -1.09108573600836 OK ( 5.66 sec) H2-geo-5.inp -1.15154865139819 OK ( 15.08 sec) Cu.inp -64.51883502594850 OK ( 1.22 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.26 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.19 sec) H2O-debug-3.inp -15.74262975093194 OK ( 0.78 sec) H2O-debug-4.inp -15.74262975093194 OK ( 0.84 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 5.52 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 11.73 sec) H2O-debug-7.inp -34.01122049555114 OK ( 10.89 sec) C2H4-meta.inp -14.34735860769572 OK ( 0.90 sec) test-pdb.inp -115.77996962552351 OK ( 2.81 sec) H2O+SC.inp - OK ( 1.80 sec) spin_restraint.inp -4.63868802467539 OK ( 2.65 sec) H2O-meta_g.inp -17.16168353866058 OK ( 3.98 sec) H2O-meta_hydro.inp -77.65379785769305 OK ( 4.17 sec) H2O-7.inp -17.14737299451046 OK ( 1.58 sec) H2O_wavelet_free.inp -16.59417144640912 OK ( 1.32 sec) H2O_wavelet_free2.inp -16.58217277110849 OK ( 1.25 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.15 sec) NO2-EFG-1.inp 0.2895206349768493E+00 OK ( 0.92 sec) H2O-8.inp -16.99998002341539 OK ( 1.23 sec) H2O-9.inp -17.16151288983693 OK ( 5.87 sec) H.inp -0.40345508311902 OK ( 0.87 sec) basis_none_1.inp -17.10569678759890 OK ( 12.17 sec) basis_none_2.inp -17.11076726695869 OK ( 10.22 sec) cell-1.inp -21.0495583581 OK ( 0.86 sec) cell-2.inp -21.0496558677 OK ( 0.78 sec) He3_multi_ddapc.inp -7.33496693623971 OK ( 1.47 sec) N.inp -9.66927782045850 OK ( 0.68 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.67 sec) h2o-otdiag.inp -17.09951347030678 OK ( 1.88 sec) h2o-diag.inp -16.10105776251690 OK ( 0.39 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.89 sec) h2o-otdiag-lsd.inp -12.43939517338350 OK ( 2.39 sec) H2O-extpot.inp -17.140002715569530 OK ( 4.82 sec) H-extpot.inp 0.367583149161542 OK ( 2.32 sec) H2O-analytic_vee.inp -17.165089831920124 OK ( 7.22 sec) H2O-read_cube.inp -17.165069594406585 OK ( 3.04 sec) 2H2O_meta_welltemp.inp -34.16302155139682 OK ( 2.52 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.37 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-4 (41 of 253) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-1 (62 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 2.04 sec) H2O-hfx-2.inp -75.88215405089171 OK ( 2.08 sec) H2O-hfx-3.inp -75.90339016479547 OK ( 1.75 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.28 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.72 sec) H2O_pw.inp -3.7204188635 OK ( 3.89 sec) H2O_pw_a.inp -3.7270114713 OK ( 3.42 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.77 sec) 4H2O-disk.inp -301.75610704463151 OK ( 6.09 sec) 4H2O-mix-disk-ram.inp -301.75610704463031 OK ( 6.02 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463111 OK ( 14.60 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.71 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.02 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.92 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 2.23 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.11 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 4.51 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 4.26 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.78 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx (46 of 253) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-1 (63 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rel h2o-1.inp -75.93975427734892 OK ( 5.51 sec) h2o-2.inp -75.93978939364069 OK ( 5.36 sec) h2o-3.inp -75.94409355473199 OK ( 18.65 sec) h2o-4.inp -75.95928404051567 OK ( 19.00 sec) h2o-5.inp -75.51398967282728 OK ( 19.49 sec) Hg_rel.inp -19596.66535590188869 OK ( 28.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rel (51 of 253) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-3 (64 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 48.68 sec) Ar_2.inp -1055.79170847233945 OK ( 2.60 sec) Ar_3.inp -1055.30526447111242 OK ( 3.10 sec) Al_1_4.inp -8.27931596226230 OK ( 24.35 sec) H_sym.inp - OK ( 2.59 sec) cc1.inp -45.64761389790401 OK ( 27.46 sec) cc2.inp -46.03625569798443 OK ( 30.57 sec) C_bs.inp -11.26359819446578 OK ( 5.49 sec) C_band1.inp -45.08915810850321 OK ( 9.86 sec) C_band2.inp -45.08915810850325 OK ( 9.29 sec) C_band3.inp -45.08903830920710 OK ( 12.12 sec) ccn1.inp 12.8455 OK ( 8.97 sec) ccn2.inp 12.8456 OK ( 14.93 sec) ccn3.inp 3.7586 OK ( 4.96 sec) ccn4.inp 3.7586 OK ( 7.58 sec) cc2_lri.inp -55.63725191431254 OK ( 16.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-2 (32 of 253) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-3 (65 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.95 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.96 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.97 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.90 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.84 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.09 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.19 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.35 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.10 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.34 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.41 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.90 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.87 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.80 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.87 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.11 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.12 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.33 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.95 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.25 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.33 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.35 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.07 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.10 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.99 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.08 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.98 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.13 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.30 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.22 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.14 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.40 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.38 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.20 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.46 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.19 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.89 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.84 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.63 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.77 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.29 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.16 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.12 sec) UO2-4x4x4-core-shell-debug.inp 0.0000139852 OK ( 2.06 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.15 sec) UO2-4x4x4-autofit.inp -948.240950200492534 OK ( 1.34 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.19 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.37 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.12 sec) UO2-2x2x2-coord-1.inp -77.461096471996456 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-7-1 (48 of 253) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-opt (66 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 18.45 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505698 OK ( 19.41 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146384 OK ( 25.27 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 30.48 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153635 OK ( 24.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mom-2 (49 of 253) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-block (67 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 45.91 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 41.87 sec) w512_pint_nose.inp 9.5780711530209732 OK ( 2.42 sec) w512_pint_gle.inp -3.5646497002021165 OK ( 3.32 sec) w512_pint_pile.inp 3.1079980573536208 OK ( 5.10 sec) w512_pint_piglet.inp 218.99114652708747 OK ( 28.26 sec) w512_pint_qtb_fp0.inp 3.1097152626525211 OK ( 6.04 sec) w512_pint_qtb_fp1.inp 3.1102704018026186 OK ( 6.15 sec) w512_pint_qtb_fp1-1.restart 8.5170440538055132 OK ( 6.57 sec) centroid_velocity_init.inp 0.32999751991202320 OK ( 0.47 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.52 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 25.10 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 9.36 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 23.77 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 27.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Pimd/regtest-2 (30 of 253) done in 257.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ls-rtp (68 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083895256 OK ( 9.71 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460368 OK ( 33.41 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.83 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 3.83 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905322 OK ( 26.73 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257234 OK ( 35.45 sec) O2-triplett-ADMMS.inp -31.21968910703766 OK ( 7.24 sec) H2O-ADMMS-OPTX.inp -16.85655784132829 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-qps (52 of 253) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest-force-mixing (69 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.15 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.26 sec) h2o_pint_qs_nve.inp -17.137404051037056 OK ( 9.81 sec) h2o_pint_qs_nose.inp -17.129537082566628 OK ( 9.79 sec) h2o_pint_qs_nose_restart.inp -17.129536882619888 OK ( 9.28 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.13 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544179E-005 OK ( 46.89 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 50.40 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 47.42 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.14 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 44.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Pimd/regtest-1 (29 of 253) done in 303.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-xc (70 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.56 sec) H+.TI.inp 0.01842623370778 OK ( 0.68 sec) He2H-.inp -0.64219584509855 OK ( 0.43 sec) H+-bloechl.inp 0.01842328533400 OK ( 0.37 sec) He2H-bloechl-md.inp -0.53855807719340 OK ( 0.77 sec) He2H-bloechl.inp -0.33998448719842 OK ( 0.36 sec) H2O-bloechl.inp -17.15579833528827 OK ( 2.72 sec) H2O-bloechl-Spl.inp -17.15578542650907 OK ( 2.87 sec) H2O-bloechl-restraint.inp -17.14839328266532 OK ( 3.05 sec) CN.inp 0.751382 OK ( 0.50 sec) rsgrid-dist-1.inp -1.71460241038283 OK ( 2.35 sec) 2H2O_bsse.inp -0.000221 OK ( 1.24 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.00 sec) 3H2O_bsse.inp -1.271011 OK ( 3.25 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.05 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.07 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 1.01 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.71 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.33 sec) H2O-ref-2.inp -17.14023455845740 OK ( 0.78 sec) H2O-ata.inp -17.14619644944912 OK ( 0.90 sec) CN-lowdin.inp 1.000000 OK ( 0.53 sec) H-ROKS.inp -0.47437344093798 OK ( 0.69 sec) N-ROKS.inp -9.72861898224371 OK ( 0.84 sec) O2-ROKS.inp -31.86289250218324 OK ( 3.03 sec) H+solv1.inp -0.10460403923661 OK ( 2.15 sec) H2O-solv.inp -14.76967241543546 OK ( 2.36 sec) H2O-solv2.inp -14.76967241543545 OK ( 2.44 sec) H2O-xc_none.inp -13.34544293762803 OK ( 1.57 sec) dynamics.inp -15.53408184300885 OK ( 0.41 sec) CH3OH.inp - OK ( 0.56 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 2.88 sec) rsgrid-dist-3.inp -16.47649111001152 OK ( 2.56 sec) dynamics-2.inp -17.19699427513621 OK ( 1.94 sec) ghost_overlap.inp -17.10554013359486 OK ( 1.69 sec) ghost_overlap_vdw.inp -17.10561530430223 OK ( 1.78 sec) NO2-mulliken.inp 1.000000 OK ( 2.50 sec) NO2-lowdin.inp 1.000000 OK ( 2.56 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 0.86 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 6.01 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577856 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-3 (60 of 253) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-wfn-fitting (71 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.72 sec) base2.inp -4.08611630192434 OK ( 3.27 sec) base3.inp -4.08519715577319 OK ( 6.72 sec) str1.inp -4.08612900850098 OK ( 7.00 sec) str2.inp -32.67544573650540 OK ( 40.53 sec) str3.inp -4.08521550626912 OK ( 37.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-scc-2 (59 of 253) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt (72 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot C2H4-init.inp -12.67942273926136 OK ( 0.45 sec) C2H4.inp -13.40449179131761 OK ( 2.14 sec) He2_ddapc_constraint.inp -5.12409717641061 OK ( 2.67 sec) He2_ddapc_constraint-2.inp -45.93916145427848 OK ( 2.39 sec) He2_ddapc_constraint-3.inp -6.83736408149217 OK ( 2.76 sec) He2_none.inp -5.14307655580281 OK ( 1.26 sec) He2_none_full_all.inp -5.14633419449031 OK ( 2.46 sec) He2_none_full_single.inp -5.14635296460579 OK ( 2.19 sec) He2_none_full_inverse.inp -5.14635321503503 OK ( 2.39 sec) He2_lumos.inp - OK ( 5.75 sec) H2O-geo-ot-evals.inp -16.79779859561375 OK ( 1.01 sec) H2O-geo-ot-mols.inp -33.56384349082608 OK ( 2.06 sec) H2O-geo-ot-pdos.inp -17.11010057083337 OK ( 3.75 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 3.16 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.80 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 6.05 sec) H2O-geo-pdos_comp_list.inp -17.11090886166299 OK ( 4.51 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.28 sec) sic_ddapc_rt.inp -13.49756236389145 OK ( 1.10 sec) He2_ddapc_constraint-4.inp -5.11306984458374 OK ( 2.43 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 11.28 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 6.19 sec) sic_energy.inp -16.68885651353233 OK ( 0.49 sec) C2H4-elf.inp -13.40989428421622 OK ( 1.43 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.21 sec) He_a_xz.inp -2.79892418663775 OK ( 0.23 sec) He_a_yz.inp -2.79892418663775 OK ( 0.23 sec) He_a_xy.inp -2.79892418663775 OK ( 0.24 sec) He_a_x.inp -2.79892988624896 OK ( 0.27 sec) He_a_y.inp -2.79892988624896 OK ( 0.28 sec) He_a_z.inp -2.79892988624896 OK ( 0.27 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 3.34 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot (61 of 253) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-stda (73 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.72 sec) NO2_lsd.inp -41.80953286582695 OK ( 1.89 sec) Ar-2.inp -21.04944231395059 OK ( 0.77 sec) Ar-3.inp -21.04610871679242 OK ( 0.46 sec) H2O_tddfpt.inp - OK ( 2.73 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 7.13 sec) Ar-4.inp -21.02354170107191 OK ( 1.25 sec) Ar-5.inp -20.99356122928005 OK ( 0.61 sec) pyridine.inp -57.88808976772812 OK ( 1.62 sec) Ar-12.inp -20.98454527375586 OK ( 0.14 sec) Ar-6.inp -63.10192148105367 OK ( 0.44 sec) Ar-7.inp -63.10192148105185 OK ( 0.38 sec) Ar-8.inp -63.10192148105189 OK ( 0.38 sec) Ar-9.inp -63.29915444324210 OK ( 0.72 sec) Ar-10.inp -63.29916456439324 OK ( 0.67 sec) Ar-11.inp -63.29916456439324 OK ( 0.68 sec) Ar-13.inp -21.19887770475345 OK ( 1.85 sec) K2.inp -0.37652979317666 OK ( 1.37 sec) H2.inp -1.06345574964567 OK ( 0.26 sec) H2O-geoopt.inp -17.15265559026892 OK ( 1.67 sec) H2O-fixed.inp -17.15247383327701 OK ( 1.59 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.56 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.55 sec) H2-inpp.inp - OK ( 0.41 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.45 sec) core_pp_1.inp -17.06757316686474 OK ( 0.29 sec) core_pp_2.inp -16.52445511182576 OK ( 0.48 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.55 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.34 sec) H2O-none.inp -17.64549062000267 OK ( 0.27 sec) H2O-noheader.inp -17.64549062000267 OK ( 0.28 sec) h4.t1.inp -2.09271001057907 OK ( 0.38 sec) h4.t2.inp -1.16908577343929 OK ( 0.46 sec) h4.t3.inp -2.02728809228922 OK ( 0.48 sec) h4.t4.inp 2.20545334174385 OK ( 0.50 sec) h4.t5.inp -2.09271001057907 OK ( 0.36 sec) h2.t1.inp -1.13667556232085 OK ( 4.41 sec) h2.t2.inp -1.13667556232085 OK ( 4.67 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 19.64 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.67 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.77 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.66 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.68 sec) Ne_debug.inp -34.33457110264325 OK ( 2.72 sec) ghost_md.inp 0.00000000000000 OK ( 1.88 sec) hf.inp -19.51410572460136 OK ( 0.28 sec) He_PBE.inp -1.14398524502663 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-1 (62 of 253) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-libxc (74 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 33.01 sec) H2plus2_implicit_md.inp -0.480570779548453 OK ( 20.91 sec) Hplus_dbl_cstr_md.inp -0.240556884153856 OK ( 11.48 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 14.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-1 (63 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-2 (75 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718458 OK ( 4.24 sec) wfn_mix_1.inp -16.04727317022764 OK ( 1.99 sec) wfn_mix_2.inp -17.19408422718459 OK ( 7.95 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.50 sec) wfn_mix_loc-1.inp -16.86459883778862 OK ( 3.33 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 5.69 sec) wfn_mix_loc_mark-1.inp -16.75084004876578 OK ( 1.89 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.03 sec) H2O-delta-01.inp -16.81088193411485 OK ( 11.84 sec) H2O-delta-02.inp -17.17819891050900 OK ( 5.51 sec) H2O-delta-03.inp -16.81088185881686 OK ( 11.87 sec) H2O-delta-04.inp -17.17819854564586 OK ( 5.59 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.00 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-3 (64 of 253) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-1 (76 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.23 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.26 sec) H+.inp 0.23499952945092 OK ( 0.57 sec) ch2o-4.inp -5.75087369849490 OK ( 0.21 sec) ch2o-5.inp -5.75463063389098 OK ( 0.77 sec) ch2o.inp -5.75087391751537 OK ( 0.07 sec) ch2o-r.inp -5.75087391754637 OK ( 0.06 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134768 OK ( 2.27 sec) h2o-2.inp -130.54671457542992 OK ( 1.63 sec) h2o-3.inp -130.53135445145844 OK ( 2.69 sec) h2o-4.inp -130.55701202522687 OK ( 3.18 sec) h2o.inp -130.41378131485675 OK ( 1.42 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.61 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.17 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.15 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.16 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.16 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.14 sec) h2o-5.inp -130.55701160134768 OK ( 3.13 sec) test-lsd.inp -5.75878702495212 OK ( 0.65 sec) fa_atprop.inp -5.75463073188988 OK ( 0.23 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129316 OK ( 9.21 sec) h2o_md.inp -130.43511524968477 OK ( 6.17 sec) h2o_emd.inp -4.06522754234820 OK ( 2.26 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.81 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.59 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.53 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.42 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.38 sec) h2o_disp2.inp -130.75835613183949 OK ( 2.03 sec) h2o_disp3.inp -130.76542984866686 OK ( 7.71 sec) h2o-6.inp -131.25337252595767 OK ( 6.71 sec) h2o-7.inp -131.26536755467669 OK ( 8.65 sec) h2o-atprop1.inp -130.77763634728404 OK ( 9.96 sec) h2o-atprop2.inp -131.68099550861814 OK ( 10.55 sec) h2o-atprop3.inp -131.33465894123020 OK ( 6.49 sec) c_kp1.inp -13.76936383448729 OK ( 6.56 sec) c_kp2.inp -13.76786043591554 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-scc (58 of 253) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-2 (77 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.40 sec) geo_opt_cg_2pnt.inp -35.282422123859675 OK ( 0.41 sec) geo_opt_cg_fit.inp -35.282422125839986 OK ( 0.92 sec) geo_opt_cg_gold.inp -35.282422125930829 OK ( 0.82 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321533 OK ( 0.68 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340782 OK ( 0.92 sec) cell_opt_direct_cg_gold.inp -35.644084195146846 OK ( 2.43 sec) cell_opt_direct_lbfgs.inp -35.644084204239903 OK ( 0.43 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653756 OK ( 2.64 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152104412 OK ( 1.73 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937481 OK ( 3.98 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203261180 OK ( 2.83 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084189617224 OK ( 1.24 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.45 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242064 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192296 OK ( 1.03 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.33 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.20 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233434 OK ( 0.54 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048991 OK ( 0.74 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868573624 OK ( 2.37 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212100 OK ( 0.33 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 1.35 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395710595581 OK ( 1.20 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859434552 OK ( 2.14 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864447240 OK ( 1.65 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395827449556 OK ( 1.16 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266725 OK ( 0.50 sec) cell_sym_cubic.inp -129.122479136917292 OK ( 2.04 sec) cell_sym_hexagonal.inp -129.052065332178159 OK ( 2.92 sec) cell_sym_monoclinic.inp -129.286370263690117 OK ( 2.61 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702808859 OK ( 2.75 sec) cell_sym_none.inp -129.286370308057855 OK ( 2.90 sec) cell_sym_orthorhombic.inp -129.286369452709266 OK ( 2.69 sec) cell_sym_rhombohedral.inp -129.034371050821420 OK ( 2.11 sec) cell_sym_tetragonal_ab.inp -129.236924458917883 OK ( 2.52 sec) cell_sym_tetragonal_ac.inp -129.221951290077811 OK ( 2.41 sec) cell_sym_tetragonal_bc.inp -129.123186086823694 OK ( 2.29 sec) cell_sym_tetragonal.inp -129.236924446506549 OK ( 2.38 sec) cell_sym_triclinic.inp -129.286370383079941 OK ( 3.05 sec) cell_opt_constraint_none.inp -1210.562919201723616 OK ( 1.38 sec) cell_opt_constraint_xy.inp -1210.460826328697976 OK ( 1.38 sec) cell_opt_constraint_z.inp -1210.524637046951284 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-opt (66 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-12 (78 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-1 c_1.inp -45.10384660417725 OK ( 9.79 sec) c_2.inp -45.68042106170510 OK ( 17.61 sec) c_3.inp -45.66762356227673 OK ( 11.96 sec) c_4.inp -45.66762356227679 OK ( 11.70 sec) c_5.inp -46.02680478900019 OK ( 6.78 sec) c_6.inp -45.65758013574262 OK ( 6.60 sec) c_gapw.inp -302.06260709151684 OK ( 12.06 sec) c_gapwxc.inp -45.66746891705024 OK ( 12.29 sec) cn_1.inp -49.27303752713262 OK ( 15.12 sec) c_dos.inp -45.65699752126623 OK ( 46.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kp-1 (54 of 253) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lvlshift (79 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418934 OK ( 13.25 sec) H2-block-02.inp -5.92585104418934 OK ( 12.18 sec) H2-block-03.inp -5.92585104418934 OK ( 12.68 sec) H2-block-04.inp -5.92585104418934 OK ( 12.70 sec) H2-block-05.inp -6.05772455352279 OK ( 3.60 sec) H2-block-06.inp -5.79943194410608 OK ( 25.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-block (67 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-plus_u (80 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903295 OK ( 5.55 sec) argon06.inp -85.18920856558532 OK ( 3.04 sec) argon07.inp -85.02497817793866 OK ( 9.06 sec) argon08.inp -85.02306261372465 OK ( 7.85 sec) argon09.inp -85.02787775598863 OK ( 3.99 sec) argon10.inp -85.02786470427048 OK ( 4.03 sec) argon11.inp -84.67837136855228 OK ( 8.78 sec) argon12.inp -84.67843111945261 OK ( 12.58 sec) argon13.inp -84.81673425607933 OK ( 5.05 sec) argon14.inp -84.69943317947221 OK ( 3.53 sec) argon-beef.inp -42.46387625350557 OK ( 12.04 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.36 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.87 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.67 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-3 (65 of 253) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-3 (81 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055961 OK ( 3.66 sec) H2O-ls-emd-ewindow.inp 0.05293807927565 OK ( 2.99 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 1.62 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.91 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.26 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.74 sec) H2O-ls-emd-scf-restart.inp -17.08906866055961 OK ( 1.13 sec) H2O-ls-emd-mcweeny.inp -17.08906866055973 OK ( 3.08 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336625 OK ( 1.22 sec) emd-KG.inp -18.11820168769538 OK ( 2.14 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 1.75 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.47 sec) H2O-ls-emd-mixing.inp -17.08894042536420 OK ( 5.94 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816930 OK ( 57.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ls-rtp (68 of 253) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-4 (82 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.96 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.88 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 4.43 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 4.34 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.02 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.22 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.74 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.14 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.28 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.20 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.20 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt (72 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-1 (83 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227799 OK ( 13.68 sec) C-HF-q4-semi.inp 7.4532330250 OK ( 11.69 sec) C-rsPBE-q4-semi.inp 7.3738759829 OK ( 13.11 sec) C-rsPBE-q4-num.inp 7.3738759445 OK ( 3.87 sec) C-rsPBE-q4-num-herm.inp 7.3738759154 OK ( 2.93 sec) H-B3LYP-q1.inp 2.5428629293 OK ( 11.62 sec) O-B97-q6.inp 30.4819187968 OK ( 13.22 sec) O-PBE0-q6.inp 2055.4452133600 OK ( 21.61 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.36 sec) C_nlcc_3.inp 21.5244072250 OK ( 6.87 sec) C_nlcc_4.inp 1463.9411501276 OK ( 36.50 sec) upf1.inp -5.352864657647 OK ( 0.82 sec) upf2.inp -5.363886120382 OK ( 0.74 sec) ecp1.inp -5.362932801635 OK ( 0.06 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.24 sec) C_basis2.inp -37.728835366125 OK ( 0.05 sec) C_basis3.inp -13.923782735900 OK ( 0.30 sec) C_grb.inp -5.360945665362 OK ( 0.55 sec) Li_NLCC.inp 0.5527955347 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-pseudo (57 of 253) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw-ic-model (84 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw-ic-model (84 of 253) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-md (85 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 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 ( 13.36 sec) 3H2_PBE.inp -0.79527067237622 OK ( 22.84 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 13.77 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 22.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-xc (70 of 253) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-1 (86 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.10 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 13.31 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.58 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.22 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.18 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.98 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.88 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 2.99 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.82 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.50 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.80 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.37 sec) water_xTB.inp 0.185374E+00 OK ( 8.80 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-tddfpt-stda (73 of 253) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-mp2 (87 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 38.11 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 38.83 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 37.78 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 40.72 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 36.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-slab (56 of 253) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-2 (88 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.96 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.05 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 0.72 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.17 sec) acn-3.inp - OK ( 1.07 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.74 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.44 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.68 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 1.02 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.08 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.09 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.07 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.31 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.48 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.10 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.05 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.54 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.56 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.39 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.39 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.57 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.94 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.61 sec) mfi_geo2.inp 0.0119785072 OK ( 1.31 sec) mfi_geo3.inp 0.0000039863 OK ( 1.84 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.98 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.79 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.85 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.00 sec) argon_opt_cell.inp -0.1961398067 OK ( 6.38 sec) argon_opt_cell_ks.inp -0.1951755534 OK ( 4.51 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.05 sec) Si_tersoff.inp -4.9278652447 OK ( 1.81 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.42 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.53 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-12 (78 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nonortho (89 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 90.16 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest-force-mixing (69 of 253) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-4 (90 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886992 OK ( 25.68 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 27.23 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 15.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-2 (75 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest (91 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-1 Ac.inp -24338.791030113956 OK ( 0.07 sec) Ag.inp -5315.691187428843 OK ( 0.37 sec) Al.inp -242.815232497790 OK ( 0.25 sec) Am.inp -30427.792798441518 OK ( 0.47 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847671 OK ( 0.35 sec) At.inp -21838.167125322652 OK ( 0.06 sec) Au.inp -19017.203789897994 OK ( 0.14 sec) Ba.inp -8135.267022793080 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.04 sec) Bi.inp -21538.492056252271 OK ( 0.48 sec) B.inp -24.642996122822 OK ( 0.27 sec) Bk.inp -29092.102935137122 OK ( 0.22 sec) Br.inp -2573.230344502086 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522529 OK ( 0.03 sec) Ce.inp -7580.953295739564 OK ( 0.20 sec) Cf.inp -32945.088998310523 OK ( 0.09 sec) C.inp -37.800453482379 OK ( 0.19 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504855070 OK ( 0.08 sec) Co.inp -1380.064008932947 OK ( 0.22 sec) Cr.inp -1048.280115347597 OK ( 0.20 sec) Cs.inp -7783.852858866915 OK ( 0.34 sec) Cu.inp -1660.947580362262 OK ( 0.41 sec) Dy.inp -12424.359254432287 OK ( 0.29 sec) Er.inp -13365.376348109579 OK ( 0.23 sec) Es.inp -28975.418149043009 OK ( 0.03 sec) Eu.inp -11038.900942216129 OK ( 0.29 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344739 OK ( 0.24 sec) Fr.inp -24256.533496929995 OK ( 0.25 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791556 OK ( 0.20 sec) Ge.inp -2076.605271023549 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084757 OK ( 0.17 sec) Hg.inp -18489.969415112246 OK ( 0.54 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656402 OK ( 0.27 sec) I.inp -6277.337937891357 OK ( 0.03 sec) In.inp -5742.002592064516 OK ( 0.33 sec) Ir.inp -16809.392853649329 OK ( 0.39 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503375 OK ( 0.09 sec) La.inp -8907.178393448063 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558776 OK ( 0.15 sec) Lu.inp -13847.754838320010 OK ( 0.10 sec) Md.inp -32034.920390459196 OK ( 0.15 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.53 sec) Nb.inp -3788.706944734593 OK ( 0.18 sec) Nd.inp -9285.360557295486 OK ( 0.53 sec) Ne.inp -128.741292431383 OK ( 0.43 sec) Ni.inp -1507.584369129009 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.08 sec) No.inp -32781.062987846977 OK ( 0.11 sec) Np.inp -26324.227023421914 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778878 OK ( 0.20 sec) Pa.inp -25009.637645804338 OK ( 0.17 sec) Pb.inp -19523.620036653567 OK ( 0.40 sec) Pd.inp -4937.941493761916 OK ( 0.43 sec) P.inp -341.025422074614 OK ( 0.70 sec) Pm.inp -9651.249736044894 OK ( 0.26 sec) Po.inp -20670.502303047495 OK ( 0.21 sec) Pr.inp -8895.969300207913 OK ( 0.18 sec) Pt.inp -16995.855824396465 OK ( 0.17 sec) Pu.inp -27028.459891878822 OK ( 0.46 sec) Ra.inp -14723.104398983776 OK ( 0.12 sec) Rb.inp -2936.319637163679 OK ( 0.52 sec) Re.inp -15779.783125021431 OK ( 0.11 sec) Rh.inp -4682.991529519682 OK ( 0.06 sec) Rn.inp -21819.776384259418 OK ( 0.52 sec) Ru.inp -4438.882360361496 OK ( 0.19 sec) Sb.inp -6310.230407621428 OK ( 0.18 sec) Sc.inp -758.665287388328 OK ( 0.13 sec) Se.inp -2401.120959563848 OK ( 0.30 sec) Si.inp -289.360567005379 OK ( 0.19 sec) S.inp -398.093297681922 OK ( 0.24 sec) Sm.inp -10038.122558654832 OK ( 0.38 sec) Sn.inp -6019.814831869672 OK ( 0.19 sec) Sr.inp -3129.388218546492 OK ( 0.18 sec) Ta.inp -14795.474901677355 OK ( 0.24 sec) Tb.inp -11229.649115708364 OK ( 0.12 sec) Tc.inp -4206.714144398888 OK ( 0.10 sec) Te.inp -6614.277191170423 OK ( 0.34 sec) Th.inp -24362.665311389992 OK ( 0.33 sec) Ti.inp -849.069869775764 OK ( 0.27 sec) Tl.inp -18964.980392422673 OK ( 0.13 sec) Tm.inp -12943.673231341290 OK ( 0.40 sec) U.inp -25598.130377186091 OK ( 0.73 sec) V.inp -941.660675122607 OK ( 0.07 sec) W.inp -15283.018032218450 OK ( 0.25 sec) Xe.inp -5307.534782330833 OK ( 0.17 sec) Yb.inp -13395.794054369188 OK ( 0.12 sec) Y.inp -3333.557345854177 OK ( 0.11 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697576 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-1 (83 of 253) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-7-2 (92 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205330933 OK ( 0.35 sec) H2O-qmmm-gauss-1.inp -16.70851092184205 OK ( 4.63 sec) H2O-qmmm-gauss-2.inp -16.86188849951916 OK ( 0.76 sec) H2O-qmmm-gauss-3.inp -16.83342020737258 OK ( 0.96 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.74 sec) H2O-qmmm-gauss-5.inp -16.86188849952052 OK ( 0.79 sec) H2O-qmmm-gauss-6.inp -16.78375982393478 OK ( 0.74 sec) H2O-qmmm-gauss-7.inp -16.89896479548646 OK ( 0.73 sec) H2O-qmmm-gauss-8.inp -16.87501328403101 OK ( 0.69 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 0.65 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 0.57 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.04 sec) H2O-qmmm-gauss-12.inp -16.85836829399371 OK ( 0.70 sec) H2O-qmmm-gauss-13.inp -16.67363982385173 OK ( 1.68 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.28 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.27 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.74 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.29 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.42 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 2.28 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.33 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 13.68 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358946 OK ( 20.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-1 (76 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-uks-1 (93 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 2.15 sec) H2O-rks-otcg.inp 0.00810424620788 OK ( 2.88 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 2.08 sec) H2O-uks-otcg.inp 0.00708256745215 OK ( 3.93 sec) H2O-rks-diag-mulliken.inp 0.04016461164814 OK ( 2.21 sec) H2O-rks-otcg-mulliken.inp 0.04016161483895 OK ( 3.09 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 2.30 sec) H2O-uks-otcg-mulliken.inp 0.04340807277166 OK ( 3.39 sec) H2O-rks-diag-lowdin.inp 0.03063888608613 OK ( 0.98 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.31 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 1.31 sec) H2O-uks-otcg-lowdin.inp 0.03279099851260 OK ( 1.56 sec) H2O-rks-u_ramping.inp 0.04016157909586 OK ( 5.94 sec) H2O-uks-u_ramping.inp 0.04016672560731 OK ( 10.13 sec) H2O-rks-u_ramping_reset.inp 0.04016030373027 OK ( 8.52 sec) H2O-uks-u_ramping_reset.inp 0.04016518517883 OK ( 13.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-plus_u (80 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-periodic (94 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 9.94 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.32 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 9.05 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.06 sec) c2h2-gpw-reduce.inp -12.47387109223790 OK ( 8.99 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.52 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 8.63 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lvlshift (79 of 253) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-4 (95 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207360824 OK ( 12.32 sec) almo-md-full-x-then-scf.inp -136.986095054990614 OK ( 18.43 sec) almo-md-no-aspc.inp -136.473484272130520 OK ( 6.57 sec) xalmo-scf-md.inp -136.705599283542938 OK ( 12.05 sec) almo-md.inp -136.622582484211932 OK ( 6.41 sec) almo-md-wannier.inp -136.473478973449517 OK ( 4.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-md (85 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw (96 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525974 OK ( 5.17 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825749 OK ( 3.60 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541993 OK ( 4.05 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825751 OK ( 4.19 sec) MD-1.inp -8.09070010053858 OK ( 16.28 sec) MD-2_OT.inp -8.08815690682737 OK ( 17.16 sec) MD-2_no_OT.inp -8.08817594705226 OK ( 16.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-4 (82 of 253) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-6 (97 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071328 OK ( 12.58 sec) CH3-PBE0.inp -7.36936246287975 OK ( 8.62 sec) CH3-PBE0_TC.inp -7.35880126707152 OK ( 23.08 sec) CH4-HSE06.inp -8.07752172778797 OK ( 8.44 sec) CH4-HSE06_2.inp -8.07752172778797 OK ( 8.76 sec) CH4-HSE06_TC_2.inp -8.07752172778797 OK ( 13.82 sec) CH4-rsLDA.inp -8.07876568953452 OK ( 9.90 sec) CH4-PBE0.inp -8.07859057522765 OK ( 6.27 sec) CH4-PBE0_TC.inp -8.06493647354314 OK ( 13.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-wfn-fitting (71 of 253) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-1 (98 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 18.13 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 15.38 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739741 OK ( 2.51 sec) Ar_spatial_dep_dielec.inp -33.08869360711056 OK ( 11.58 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132744 OK ( 32.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-3 (81 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-2-2 (99 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916423 OK ( 0.98 sec) H2_pao_exp.inp -1.160920889695197 OK ( 11.09 sec) H2_pao_fock.inp -1.160920879048182 OK ( 9.43 sec) H2_pao_rotinv.inp -1.160920882476292 OK ( 3.14 sec) H2_pao_gth.inp -1.160920853935152 OK ( 5.68 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.61 sec) H2_pao_exp_checkgrad.inp - OK ( 1.54 sec) H2_pao_fock_checkgrad.inp - OK ( 2.82 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.76 sec) H2_pao_gth_checkgrad.inp - OK ( 4.81 sec) H2_pao_fock_checkforces.inp - OK ( 3.56 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.56 sec) H2O_hybrid_ML.inp -17.187378917607475 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-1 (86 of 253) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-1 (100 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420345 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.21 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.36 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310782 OK ( 0.36 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.44 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.50 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535935 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410275 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.42 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735509 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.60 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.41 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.49 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520795 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293703 OK ( 1.04 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.22 sec) UO2-2x2x2-genpot_units.inp -77.461096432231301 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232624 OK ( 0.38 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309685 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722217 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.81 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101362 OK ( 0.52 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.47 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.76 sec) UO2-2x2x2-cascade-1.inp -77.223324647988491 OK ( 3.49 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115207 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089837 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543814 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.29 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070694 OK ( 0.35 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774066985 OK ( 0.25 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070935 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845213 OK ( 0.67 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850045 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854933 OK ( 0.23 sec) UO2-4x4x4-fixd.inp -619.588154772230610 OK ( 0.73 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.16 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.28 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.73 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-7-2 (92 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-1 (101 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324510 OK ( 11.55 sec) RI_MP2_H2O_MME.inp -17.054236987682280 OK ( 3.72 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399837360 OK ( 7.40 sec) RI_MP2_CH3.inp -7.284101370683600 OK ( 5.39 sec) opt_basis_O_ext_init.inp -0.09704622647640 OK ( 8.16 sec) opt_basis_O_auto_gen.inp -0.09700205411577 OK ( 9.44 sec) opt_basis_O_num_func.inp -0.09706585151404 OK ( 7.91 sec) RI_MP2_CH3_auto.inp -7.283986189880865 OK ( 5.81 sec) RI_MP2_H2O_svd.inp -17.049450983956824 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-mp2 (87 of 253) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-4 (102 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 5.12 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 5.77 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.56 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.54 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.81 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 5.75 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 5.48 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 5.57 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.44 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 5.87 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 5.72 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-uks-1 (93 of 253) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kind (103 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-4 CO.inp -111.98853660284672 OK ( 0.76 sec) CO_xastpxfh.inp -92.34078808086252 OK ( 2.02 sec) CO_xastpxfh_locall.inp -92.76703520816082 OK ( 2.63 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 3.85 sec) CO_xastpxfh_pdos.inp -92.34078808086259 OK ( 2.31 sec) H2O_gpw.inp -17.10774257570892 OK ( 3.27 sec) Ne-BP.inp -128.04346037104051 OK ( 2.62 sec) H2O_gpw_full_gapw.inp -17.10774257570890 OK ( 3.18 sec) H2O_Onopaw.inp -17.10774257570917 OK ( 3.55 sec) H2O_allnopaw.inp -16.14000416635839 OK ( 17.87 sec) H2O_Hnopaw_pp.inp -14.67461500143100 OK ( 0.42 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.38 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.52 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.59 sec) H2O_Onopaw_gop.inp -17.10699808931147 OK ( 2.85 sec) Fe.inp -1169.32261586005575 OK ( 0.80 sec) H2O_constant_extpot_GAPW.inp -17.15693243216054 OK ( 4.42 sec) H2O_uniform_efield_GAPW.inp -17.15696477358619 OK ( 6.74 sec) O2_xas_beta_spin.inp -20.79715367779693 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-4 (90 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-polar (104 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.44 sec) mol.inp -0.713831957463E+02 OK ( 20.31 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.21 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.18 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.00 sec) water_3_fdbg_inv.inp -352.12828908277061 OK ( 0.96 sec) water_3_full.inp -12.8190719912 OK ( 0.69 sec) water_3_full_num.inp -12.8190719693 OK ( 0.61 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.25 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.43 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 2.88 sec) zwitt.inp -0.336338875788E+02 OK ( 2.91 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.58 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.46 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.05 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest (91 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-5 (105 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501104 OK ( 2.87 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 2.53 sec) H2O-coul-0.inp -76.02314790926961 OK ( 2.08 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 4.57 sec) CH3-trunc-auto.inp -39.13005530688504 OK ( 3.34 sec) CH3-trunc-1.inp -39.36116309691181 OK ( 4.16 sec) CH3-trunc-auto-md.inp -0.387264301997E+02 OK ( 8.02 sec) CH3-coul-0.inp -39.39910229689031 OK ( 3.47 sec) h2o-respa.inp -76.02310918726087 OK ( 17.52 sec) h2o-respa_restart.inp -76.02267217092329 OK ( 11.54 sec) H2O-id-auto.inp -88.00800458675087 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-periodic (94 of 253) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-1 (106 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414044 OK ( 0.74 sec) H2O-gapw-all.inp -75.88129901177528 OK ( 0.91 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.38 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.39 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.37 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 1.74 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.66 sec) HF_gapw_all_LB.inp -98.78814781393721 OK ( 0.76 sec) OF_gapw_all_lsd_LB.inp -174.10093735008604 OK ( 1.85 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.45 sec) He2-all.inp -5.00398521082518 OK ( 0.73 sec) He2-all-md.inp -5.02915069972223 OK ( 3.59 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 0.67 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 2.87 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.85 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.88 sec) Be_GAPW.inp -14.78558413889422 OK ( 0.50 sec) Na_atom.inp -154.80563563671348 OK ( 3.64 sec) h2o_dist.inp -17.10541211309454 OK ( 2.00 sec) H2S-gapw-gop.inp -11.25667348799483 OK ( 1.94 sec) H2S-gapw-ot.inp -11.03318649928668 OK ( 0.71 sec) H2S-gapw-gop-ot.inp -11.25777225805322 OK ( 1.78 sec) xrd.inp - OK ( 1.13 sec) HF_gapw_TPSS.inp -100.48458714819554 OK ( 20.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw (96 of 253) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-2 (107 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.20 sec) ZrF2-PM6.inp -986.05934590957361 OK ( 0.53 sec) Hg_cat.inp -17.60873200000000 OK ( 0.08 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.02 sec) Fe2.inp -841.18110698087844 OK ( 0.14 sec) FeC.inp -545.05816363206486 OK ( 0.14 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.10 sec) FeH_8cat.inp -46.77363824958209 OK ( 0.14 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.15 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.25 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.05 sec) c2h5cl.inp -567.95662868872830 OK ( 9.29 sec) sio2.inp -655.26147156431989 OK ( 3.37 sec) stp1.inp -1789.84713338782421 OK ( 0.16 sec) stp2.inp -1866.80999960500799 OK ( 0.19 sec) stp3.inp -1830.57737362865350 OK ( 0.20 sec) stp4.inp -1855.59205973407597 OK ( 0.17 sec) stp6.inp -1789.84713338782421 OK ( 0.15 sec) scan_zn_1w_cp2k.inp -282.31129947389320 OK ( 1.96 sec) zn_1w_debug.inp -329.29454943711744 OK ( 9.04 sec) H2O-32.inp -10178.11028409506071 OK ( 4.95 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.20 sec) 2h2o_disp1.inp -649.05174548613763 OK ( 0.17 sec) 2h2o_disp2.inp -649.05174548613763 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-2-2 (99 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-1 (108 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.48 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.37 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.18 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.17 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.57 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.29 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.84 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.19 sec) no-gapw-4.inp 0.380132E+03 OK ( 3.53 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.44 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.14 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.47 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.26 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 3.61 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.94 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.82 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.32 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.30 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.26 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.51 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.78 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-6 (97 of 253) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-4 (109 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.81 sec) CH4-PBE0_TC.inp -7.94392207394984 OK ( 5.42 sec) CH3-PBE0_TC.inp -7.34351803811807 OK ( 6.50 sec) CH3-PBE0_TC_LRC.inp -7.35848767039028 OK ( 11.15 sec) CH4-PBE0_TC_LRC.inp -7.96099821193435 OK ( 8.35 sec) farming-1.inp - OK ( 11.92 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853867 OK ( 1.59 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 10.49 sec) wB97X-V.inp -1.11098988553847 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-4 (95 of 253) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-4 (110 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-1 H2O.inp -17.13993294347303 OK ( 1.24 sec) H2O-print.inp -17.13993294347304 OK ( 3.44 sec) H2O-OT-1.inp -17.13993288711865 OK ( 1.55 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.08 sec) H2O-OT-3.inp -17.14010565296123 OK ( 4.59 sec) H2O-OT-4.inp -17.13983663796182 OK ( 0.74 sec) H2O-OT-5.inp -17.14028120016571 OK ( 0.44 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.19 sec) H2-1.inp -0.81434928939885 OK ( 1.76 sec) H2-2.inp -0.80551808334119 OK ( 1.44 sec) H2-3.inp -0.81893458480537 OK ( 1.73 sec) Ar-14.inp -20.95260103651542 OK ( 0.27 sec) Ar-15.inp -20.94915328744440 OK ( 0.42 sec) Ar-16.inp -20.95260103651542 OK ( 0.30 sec) Ar-17.inp -20.94915310647808 OK ( 0.34 sec) Ar-18.inp -20.95260103651541 OK ( 0.29 sec) Ar-19.inp -20.94915329488926 OK ( 0.38 sec) Ar-20.inp -20.95260103651541 OK ( 0.29 sec) Ar-21.inp -20.94915329581157 OK ( 0.35 sec) H2O-7.inp -16.61131960956054 OK ( 0.34 sec) H2O-8.inp -16.81098263922690 OK ( 1.27 sec) H2O-9.inp -16.81101028393628 OK ( 0.88 sec) H2O-10.inp -16.81101154661028 OK ( 1.02 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 2.28 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.79 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 2.50 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.49 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 1.28 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.02 sec) H2O-bs_input.inp -17.13993294347304 OK ( 1.15 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.24 sec) H2O-broyden-2.inp -17.16049547936396 OK ( 2.19 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 1.94 sec) H2O-magnetic.inp 0.00000000 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-1 (98 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-3 (111 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 4.33 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 2.96 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 2.97 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 6.61 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581136 OK ( 3.62 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997490 OK ( 4.02 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 5.86 sec) H2O-tpssx_libxc.inp -33.88300963208538 OK ( 2.38 sec) diamond_br89_libxc_uks.inp -11.06581614908334 OK ( 84.99 sec) diamond_br89_libxc.inp -11.06581614908334 OK ( 42.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-libxc (74 of 253) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-2 (112 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 33.24 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 33.37 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272436 OK ( 33.81 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781333 OK ( 33.00 sec) si8_lsd_broy_stm.inp -30.92831595126387 OK ( 6.75 sec) si8_lsd_broy_wc_ene.inp 1440.4655686781 OK ( 5.33 sec) si8_lsd_broy_wc.inp 2032.3788466404 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-2 (77 of 253) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-3 (113 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nonortho graphite.inp -0.195249325148E+02 OK ( 1.93 sec) graphite2.inp -0.197272966936E+02 OK ( 2.09 sec) graphite3.inp -0.195249325148E+02 OK ( 1.95 sec) graphite-stm.inp - OK ( 21.37 sec) graphite-lumo.inp -15.517030 OK ( 5.23 sec) graph_b111.inp 2.15956188E+01 OK ( 30.01 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 35.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nonortho (89 of 253) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hole-funct (114 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703269 OK ( 11.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sccs-2 (112 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/MC/regtest (115 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649561841 OK ( 3.27 sec) almo-no-deloc.inp -137.557304847839816 OK ( 3.23 sec) s-almo-no-deloc.inp -376.101195108668605 OK ( 9.22 sec) s-almo-no-deloc-odd-ne.inp -115.255611340440865 OK ( 9.84 sec) FH-chain.inp -98.108319996508854 OK ( 4.20 sec) ion-pair.inp -115.006279639493684 OK ( 38.15 sec) LiF.inp -127.539319485620567 OK ( 14.01 sec) zero-electron-frag.inp -98.728605260076520 OK ( 7.07 sec) matrix-iterate.inp -127.379124535162447 OK ( 17.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-2 (88 of 253) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-2 (116 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 6.96 sec) CH3_GPW.inp -7.299545357478258 OK ( 12.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-3 (111 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-bs (117 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005852 OK ( 5.88 sec) H2_dist_0.9_pao.inp -1.153696829899703 OK ( 6.32 sec) H2_dist_1.2_pao.inp -1.105593015895809 OK ( 5.42 sec) H2_dist_0.9_GP.inp -1.153605590904151 OK ( 0.68 sec) H2_dist_0.9_NN.inp -1.153602373734209 OK ( 2.47 sec) H2_dist_0.9_LAZY.inp -1.153510619363571 OK ( 0.68 sec) H2_GP_pot_checkforces.inp - OK ( 4.57 sec) H2_GP_overlap_checkforces.inp - OK ( 4.03 sec) H2_GP_r12_checkforces.inp - OK ( 4.47 sec) H2_LAZY_checkforces.inp - OK ( 4.68 sec) H2_NN_r12_checkforces.inp - OK ( 6.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-4 (102 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-filtermat (118 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-1 CO.inp -110.24233125201567 OK ( 0.39 sec) CO_xastphh.inp -100.25171072116765 OK ( 0.64 sec) CO_xastphh_r.inp -90.51322995242357 OK ( 1.43 sec) CO_xastpfh.inp -79.09997117400222 OK ( 1.80 sec) CH3SH_xastpfh_overlap.inp -430.51912534155144 OK ( 16.95 sec) CH3SH_xastpfh_list.inp -430.51907934798231 OK ( 4.81 sec) c8_pmix_gapw_all.inp -302.63376739633395 OK ( 7.46 sec) c8_pmix_gapw_all_xashh.inp -297.77088288773280 OK ( 5.39 sec) c8_broy_gapw_all.inp -303.76231051465641 OK ( 1.79 sec) c8_broy_gapw_all_xashh.inp -296.95066303780823 OK ( 14.69 sec) CO_xastpfh_gsot.inp -79.09997113686545 OK ( 2.42 sec) CO_xastpflex.inp -104.77564814878805 OK ( 7.37 sec) CO_xastpflex_c0.3l0.7.inp -96.35064193924985 OK ( 0.95 sec) CO_xastpflex_c0.3.inp -96.24333752598569 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-1 (100 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-4 (119 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725439707 OK ( 6.88 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 7.34 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 16.93 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 17.27 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 1.75 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 1.72 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-1 (101 of 253) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-7 (120 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kind ch2o_1.inp -22.56644338703102 OK ( 0.66 sec) ch2o_2.inp -22.56644338703097 OK ( 0.56 sec) ch2o_3.inp -59.93603129436890 OK ( 0.68 sec) ch2o_4.inp -59.93603129436933 OK ( 0.48 sec) ch2o_5.inp -22.56644338703105 OK ( 0.67 sec) ch2o_6.inp -59.93603129436933 OK ( 0.60 sec) ch2o_7.inp -22.56644338703102 OK ( 0.65 sec) ch2o_8.inp -22.56644338703102 OK ( 0.58 sec) ch2o_9.inp -22.56644338703102 OK ( 0.60 sec) H2_upf.inp -1.13501864711353 OK ( 7.48 sec) H2O_upf.inp -17.11482942532474 OK ( 12.80 sec) CH2O_upf.inp -22.74204003994770 OK ( 16.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-kind (103 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-pol (121 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.52 sec) h2o_LRraman_loc.inp 0.00915 OK ( 9.56 sec) h2o_LRraman_noort.inp 0.02330 OK ( 8.35 sec) H2O_md_polar.inp 0.63549 OK ( 21.96 sec) xTB_LRraman.inp 0.00624 OK ( 0.23 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.24 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-polar (104 of 253) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-6 (122 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844664 OK ( 3.17 sec) almo-guess.inp -137.653042892983990 OK ( 7.35 sec) almo-scf.inp -137.652214083391982 OK ( 7.82 sec) almo-d.inp -85.963944793073551 OK ( 14.14 sec) almo-fullx.inp -137.653899517154315 OK ( 3.81 sec) almo-fullx-then-scf.inp -137.653043387273584 OK ( 5.62 sec) almo-then-wannier.inp -137.653091045559989 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-1 (108 of 253) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-2 (123 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668811687 OK ( 6.63 sec) Al2O3.inp -202.455703790513326 OK ( 4.94 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.35 sec) Co_complex.inp -134.129933981735121 OK ( 1.55 sec) N3_rp_md.inp -270.165560049590226 OK ( 10.41 sec) N3_dp_md.inp -270.165693708852132 OK ( 10.02 sec) N3_rp_dp_md.inp -270.165612978409911 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-4 (110 of 253) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-2-1 (124 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.97 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.75 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.23 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.86 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.55 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.88 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.61 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.00 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.91 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.95 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.74 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-1 (106 of 253) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-2 (125 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.09 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.57 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.35 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.76 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.86 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.18 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.29 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.19 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.30 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.60 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.39 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.24 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.15 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.09 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.33 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.27 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.72 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.86 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.08 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.15 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.84 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.74 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.21 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.19 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.04 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.30 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.85 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-4 (109 of 253) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sparsity (126 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 0.41 sec) N3-2.inp -29.65932125324397 OK ( 1.84 sec) N3-3.inp -29.49104040783557 OK ( 2.24 sec) N3-4.inp -29.21393266859181 OK ( 2.06 sec) N3-5.inp -29.50636857423973 OK ( 3.91 sec) N3-6.inp -29.47155900848542 OK ( 1.93 sec) N3-7.inp -29.34245996459751 OK ( 2.72 sec) N3-8.inp -27.49588880549498 OK ( 1.77 sec) N3-9.inp -29.51855269834695 OK ( 1.32 sec) N3-10.inp -29.76885496565717 OK ( 0.99 sec) H2O-sic-ad-1.inp -16.09479367271414 OK ( 0.62 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.88 sec) H-1.inp -0.48747822927140 OK ( 0.35 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209735921 OK ( 0.30 sec) H2O.inp -17.16150637179303 OK ( 1.23 sec) H2O-dist-1.inp -34.28553811389430 OK ( 0.65 sec) H2O-dist-2.inp -34.28553811389430 OK ( 0.64 sec) H2O-dist-3.inp -34.28553811389430 OK ( 0.65 sec) H2O-dist-4.inp -34.28553811389429 OK ( 0.62 sec) H2O-dist-8.inp -33.47012389901158 OK ( 0.27 sec) H2_trip.inp -0.71619563505474 OK ( 0.62 sec) C-sic-1.inp -5.25260234791278 OK ( 1.41 sec) C-sic-2.inp -5.28420620593518 OK ( 0.98 sec) C_ot.inp -5.33746454516257 OK ( 0.46 sec) C_fermi.inp -5.34109284627948 OK ( 0.41 sec) Al_fermi.inp -8.17296838739047 OK ( 2.50 sec) H2O-plan-2.inp - OK ( 1.99 sec) H2O-plan-3.inp - OK ( 18.59 sec) H2O-broy.inp -15.92280592863543 OK ( 0.54 sec) H2O-dist-17.inp -33.47012389901158 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-2 (107 of 253) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-2 (127 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.38 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.39 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287775587 OK ( 2.04 sec) H2_curvy-2.inp -27.808687287775577 OK ( 5.67 sec) H2_curvy-3.inp -27.808687287775573 OK ( 2.20 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 0.90 sec) H2O-ewindow-01.inp -17.178459065025748 OK ( 7.28 sec) H2O-dft-ecube.inp -51.496123149381361 OK ( 5.34 sec) H2O-dipole.inp 0.48621123 OK ( 3.95 sec) H2O-restart-write.inp -51.496123149381368 OK ( 3.64 sec) H2O-restart-read.inp -51.496123418414058 OK ( 1.60 sec) H2O-restart-read-curvy.inp -51.496124073690737 OK ( 2.32 sec) H2O-curvy-prop.inp -17.163926787927689 OK ( 3.84 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.30 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.33 sec) ch4_DIIS-TRS4.inp -7.995026750654199 OK ( 0.71 sec) cho_DIIS-TRS4.inp -22.137028020221308 OK ( 1.26 sec) C_TRS4.inp -5.308678810940505 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-3 (113 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-2 (128 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 4.07 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832585 OK ( 5.25 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762995 OK ( 0.90 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 1.00 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.36 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730611 OK ( 1.98 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.95 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835176 OK ( 5.60 sec) CH_GV09_1.0.inp -4.43307760725337 OK ( 9.84 sec) H2O_GV09_1.0.inp -13.36025091212546 OK ( 11.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hole-funct (114 of 253) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest (129 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.41 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.30 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.40 sec) arginine.inp 0.109450724370E+00 OK ( 0.32 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.26 sec) water_reord.inp 0.183700943310E-02 OK ( 1.04 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.36 sec) liquid.inp -0.857747949868E+02 OK ( 1.62 sec) wat125.inp -0.201482786158E+01 OK ( 0.55 sec) wat125_Tanneal.inp 125.767 OK ( 0.53 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.54 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.91 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.10 sec) acn-2.inp - OK ( 0.95 sec) H2OFe-5_75-2.inp - OK ( 0.62 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-5 (105 of 253) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-1 (130 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508299 OK ( 5.09 sec) H2O_DSD-BLYP.inp -76.311305833142640 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-2 (128 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-dm (131 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743445 OK ( 2.18 sec) H2O-3.inp -23.374149178307938 OK ( 7.59 sec) N3-rp_colvar.inp -270.215634431173726 OK ( 8.58 sec) Periclase.inp -44.998481897023112 OK ( 2.69 sec) Periclase_2.inp -42.823082261195395 OK ( 5.71 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.15 sec) LM-KSDO.inp -5270.28169316245658 OK ( 4.51 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 6.46 sec) SiO2.inp -2190.75485649753273 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-2 (116 of 253) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833821944 OK ( 9.83 sec) cu2cl6_m3_std.inp -169.43148332460228 OK ( 9.19 sec) cu2cl6_m1_clp6cud9.inp -183.98920658858970 OK ( 10.09 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973727 OK ( 10.01 sec) o2.inp -31.67129696553723 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-bs (117 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-md-extrap (132 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-3 (133 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641260274 OK ( 10.19 sec) Si_bulk8-2.inp -31.297821641272879 OK ( 10.69 sec) Si_bulk8-3.inp -31.297821641282798 OK ( 9.87 sec) Si_bulk8-4.inp -31.297821641252384 OK ( 9.79 sec) Si_bulk8-5.inp -31.297821642374167 OK ( 10.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-filtermat (118 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-3 (134 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400353 OK ( 3.77 sec) si8_broy_kry.inp -31.06534449833937 OK ( 6.01 sec) si8_broy_kry_r.inp -31.06537126808373 OK ( 11.68 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 3.54 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 3.96 sec) si8_broy_lsd.inp -31.14863007679921 OK ( 7.66 sec) md-01.inp -0.116386167908E+01 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-7 (120 of 253) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.83 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.47 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.00 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 5.56 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.69 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.62 sec) no_list-1.inp 0.111932E+04 OK ( 4.45 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.52 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.32 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.85 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.74 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.44 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-4 (119 of 253) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-2 (135 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-epr-1 (136 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273335 OK ( 0.05 sec) c2h4.inp -311.78373390456755 OK ( 0.05 sec) ch2o.inp -475.58698781898636 OK ( 0.08 sec) ch4.inp -180.05471494670996 OK ( 0.05 sec) ch4-restart.inp -180.05471494670999 OK ( 0.02 sec) h2o.inp -348.56201315271994 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.24 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.18 sec) nh4.inp -256.98965446201572 OK ( 0.11 sec) st.inp -2068.33296097918992 OK ( 0.71 sec) ch4-ot.inp -180.05385433112994 OK ( 0.24 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.49 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.27 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.22 sec) hf_z.inp -499.28113628477763 OK ( 0.19 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.56 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.04 sec) b2h6_pm6.inp -191.26932146375449 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.18 sec) hcn_pm6.inp -314.52868313880811 OK ( 0.18 sec) md.inp -233.396761017508879 OK ( 3.11 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 0.30 sec) hcl.inp -279.22122951626676 OK ( 2.91 sec) hcl_ot.inp -279.22471953341557 OK ( 9.06 sec) hcl_z.inp -279.21403016786405 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-2-1 (124 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-4 (137 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.34 sec) MC_QS_restart.inp -51.34909000 OK ( 2.86 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.43 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.00 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.11 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.51 sec) virial.inp -.723498E+03 OK ( 0.60 sec) hmc.inp -2.49775342 OK ( 16.92 sec) MC_QS_cluster.inp -123.50714373284487 OK ( 36.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/MC/regtest (115 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-3 (138 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320168 OK ( 5.66 sec) CH3_B2PLYP_allelec.inp -39.834792818664020 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-3 (133 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-3 (139 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587667 OK ( 1.09 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.42 sec) Ar-ref-3.inp -42.11488990470019 OK ( 8.72 sec) Ar-ref-4.inp -42.28547136845753 OK ( 11.09 sec) Ar-ref-5.inp -42.11488990470019 OK ( 3.29 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.47 sec) Ar-ref-7.inp -42.28547136845752 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sparsity (126 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-excl-R (140 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.17 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.94 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.30 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.39 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.00 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.54 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.44 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.86 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.23 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.15 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.60 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.74 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.63 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.01 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.06 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.09 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.12 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.10 sec) cubane_15.inp 0.1143720633 OK ( 0.51 sec) cubane_0.inp 0.1143720633 OK ( 0.50 sec) cf_genpot_debug.inp - OK ( 0.28 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.70 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.08 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.56 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.58 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.58 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.57 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.58 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-6 (122 of 253) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-3 (141 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 17.38 sec) deca_cg.inp -0.710872118265616 OK ( 0.56 sec) deca_sc.inp -0.252779471272460 OK ( 0.81 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949824 OK ( 3.33 sec) nacl_sc.inp -160.303854183861347 OK ( 4.33 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.86 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.15 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-pol (121 of 253) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-excl-G (142 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797672 OK ( 7.62 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672589 OK ( 8.35 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209137 OK ( 9.44 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230160 OK ( 1.54 sec) Ar_neumann.inp -21.07453252008634 OK ( 21.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-1-2 (123 of 253) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-2 (143 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest H2O-MNDO.inp -351.41062851273335 OK ( 0.03 sec) c2h4.inp -311.78373390456755 OK ( 0.04 sec) ch2o.inp -475.58698781898744 OK ( 0.06 sec) ch4.inp -180.05471494670996 OK ( 0.04 sec) ch4-restart.inp -180.05471494670999 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.15 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.28 sec) h2op.inp -325.35457974557704 OK ( 0.07 sec) hcn.inp -346.49686119222838 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.20 sec) nh4.inp -256.98965446201544 OK ( 0.12 sec) st.inp -2068.33296093990339 OK ( 0.78 sec) ch4-ot.inp -180.05385433112994 OK ( 0.23 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.14 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509852 OK ( 0.31 sec) NO2-ROKS.inp -746.41195754911587 OK ( 0.28 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.05 sec) h2op_2.inp -329.25843417362398 OK ( 0.92 sec) h2po4.inp -2630.34613336716257 OK ( 3.47 sec) geom.inp -5484.98115383717959 OK ( 4.52 sec) b2h6_pm6.inp -191.26932146375387 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700845 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880788 OK ( 0.14 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.29 sec) hcl.inp -277.98253318495557 OK ( 0.07 sec) brcl.inp -421.70439235700309 OK ( 0.09 sec) sih_x.inp -96.26092844300445 OK ( 0.07 sec) sih_y.inp -96.26092844300443 OK ( 0.06 sec) tio.inp -349.24954119989434 OK ( 0.07 sec) tio_noheader.inp -349.24954119989434 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273335 OK ( 0.05 sec) h2o_gks.inp -312.50238362395925 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278414 OK ( 1.00 sec) h2o_gks_e.inp -312.28506268669543 OK ( 0.81 sec) ice-ewald-mol.inp -2502.02061965270241 OK ( 0.56 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.48 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.58 sec) dimer_atprop.inp -697.08211512091998 OK ( 1.00 sec) h2o_vib.inp 1922.908930 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest (129 of 253) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lrigpw (144 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287975 OK ( 6.67 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 7.50 sec) CH3-BP-CAUCHY.inp -7.36936246287975 OK ( 7.36 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 8.41 sec) CH4-BP-MO_DIAG.inp -8.07859057522766 OK ( 4.49 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522765 OK ( 4.68 sec) CH4-BP-NONE.inp -8.07630758920450 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-2 (127 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lrigpw-2 (145 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022067 OK ( 1.25 sec) extrap-2.inp -34.29743946996230 OK ( 1.52 sec) extrap-3.inp -34.29743946992701 OK ( 1.43 sec) extrap-4.inp -23.96820620699943 OK ( 1.48 sec) extrap-5.inp -34.29743946992708 OK ( 1.34 sec) extrap-6.inp -34.29743970376320 OK ( 1.24 sec) extrap-7.inp -24.76638357918653 OK ( 1.75 sec) extrap-8.inp -34.29743792263475 OK ( 1.24 sec) extrap-9.inp -34.29743942805074 OK ( 1.64 sec) extrap-10.inp -34.29743946992762 OK ( 1.47 sec) extrap-1-far.inp -34.03789069166116 OK ( 1.19 sec) extrap-2-far.inp -34.03789067208692 OK ( 1.16 sec) extrap-3-far.inp -34.03789067213849 OK ( 1.29 sec) extrap-4-far.inp -34.03789067210330 OK ( 1.21 sec) extrap-5-far.inp -34.03789067213849 OK ( 1.26 sec) extrap-6-far.inp -34.03789055570326 OK ( 1.31 sec) extrap-7-far.inp -34.03789064672506 OK ( 1.43 sec) extrap-8-far.inp -34.03789067213767 OK ( 0.99 sec) extrap-9-far.inp -34.03789088339522 OK ( 1.55 sec) extrap-10-far.inp -34.03789067213869 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-md-extrap (132 of 253) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-3 (146 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038374 OK ( 1.41 sec) H2-big-2.inp -27.808422055525504 OK ( 1.46 sec) H2-big-3.inp -27.808586398677374 OK ( 1.52 sec) H2-big-4.inp -27.808505168772356 OK ( 1.24 sec) H2-big-5.inp -18.233645147452151 OK ( 0.54 sec) H2-big-6.inp -18.233645147452151 OK ( 0.57 sec) H2-big-7.inp -27.808422055038367 OK ( 2.78 sec) H2-big-8.inp -27.808422055038374 OK ( 2.43 sec) H2-big-9.inp -27.808395635728722 OK ( 1.41 sec) H2-big-10.inp -27.861568260646077 OK ( 5.91 sec) H2-big-11.inp -27.861589907233011 OK ( 10.39 sec) H2-big-12.inp -27.808422055038374 OK ( 1.38 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.19 sec) H2-big-nimages.inp -27.808422055038374 OK ( 1.35 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.21 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 0.92 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-1 (130 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw-cubic (147 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 3.85 sec) H2O-meta.inp -17.16168353866057 OK ( 3.85 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.69 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.04 sec) H2O-meta_res2.inp -17.16019189141383 OK ( 2.73 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 2.75 sec) H2O-tpss.inp -34.47564039700902 OK ( 2.03 sec) H2O-tpss_new.inp -34.47564039700901 OK ( 1.77 sec) farming.inp - OK ( 4.23 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 4.07 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.10 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-2 (135 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-1 (148 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.20 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-ref.inp - OK ( 0.40 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.52 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.54 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.58 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.73 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.77 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 ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.26 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.30 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.25 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.53 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.15 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.07 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.15 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.68 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.16 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.23 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.78 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.73 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.16 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.64 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.62 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.64 sec) nh3-meta-walks_2r.inp 0.146633526486E-01 OK ( 0.62 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.15 sec) lewis.inp -25.423499443424983 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-4 (137 of 253) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-4 (149 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523578 OK ( 7.92 sec) CH3-BP-NONE_DM.inp -7.36784986947978 OK ( 7.29 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 8.06 sec) CH4-BP-NONE_DM.inp -8.07630758920468 OK ( 4.49 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 5.12 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825750 OK ( 3.89 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554871 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-dm (131 of 253) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 26.38 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042299 OK ( 14.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ps-implicit-2-3 (134 of 253) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-3 (150 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.71 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.23 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.46 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 6.68 sec) H2Om.inp -75.90112324269147 OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-epr-1 (136 of 253) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-4 (151 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/LIBTEST (152 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.19 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.19 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-excl-R (140 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-5-vib (153 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.12 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.76 sec) dftd3_t6.inp -84.2986351038 OK ( 3.74 sec) dftd3_t7.inp -84.2986244998 OK ( 4.06 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.29 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.31 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.34 sec) dftd3_t11.inp -84.2986400085 OK ( 4.53 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.72 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.68 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.68 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.71 sec) argon-vdW-DF1.inp -85.04054534692183 OK ( 1.42 sec) argon-vdW-DF2.inp -85.20254545254933 OK ( 1.34 sec) argon-vdW-DF-cx.inp -84.54205188165830 OK ( 1.40 sec) argon-vdW-DF1-C09.inp -84.50117957603342 OK ( 1.33 sec) argon-vdW-DF-optB88.inp -84.83650261177442 OK ( 2.76 sec) argon-vdW-DF-optPBE.inp -84.83934531955916 OK ( 2.78 sec) argon-vdW-DF2-b86r.inp -84.62927314675949 OK ( 1.41 sec) argon-vdW-DF-cx0p.inp -42.30331559084073 OK ( 20.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-2 (125 of 253) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-stress (154 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.18 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 ( 0.19 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 ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 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 ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 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 ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-excl-G (142 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-1 (155 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.15 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.36 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.67 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.36 sec) al2o3.inp -0.281494799779E+03 OK ( 0.96 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.60 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.47 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.37 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.53 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.45 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.18 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.20 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.20 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.54 sec) NaCl.inp -0.754271873807E+02 OK ( 0.44 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.46 sec) water_2_TS.inp -0.0007023080 OK ( 2.91 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.63 sec) argon.inp -0.0001787063 OK ( 2.08 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.42 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.40 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.32 sec) agpt.inp -0.292077327941E+01 OK ( 0.63 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 ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-3 (138 of 253) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-4 (156 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.11 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.11 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.08 sec) U.inp -25598.253318868788 OK ( 5.83 sec) Ru.inp -15.9518066199 OK ( 2.49 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.55 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.17 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.03 sec) slater_6.inp 3762956.0638451953 OK ( 0.12 sec) slater_7.inp -2.8616551247 OK ( 0.71 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751047 OK ( 2.89 sec) C.inp -37.799871796427 OK ( 0.19 sec) C_ADMM.inp -37.758721798836 OK ( 0.33 sec) C_tpss.inp -37.801438870459 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-2 (143 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-2 (157 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137121 OK ( 0.89 sec) C4H10-qmmm-gauss-1.inp -27.99615935897756 OK ( 0.51 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.64 sec) C4H10-qmmm-gauss-3.inp -16.28646466174802 OK ( 1.21 sec) C4H10-qmmm-gauss-4.inp -14.20640099562883 OK ( 1.38 sec) C4H10-qmmm-gauss-5.inp -14.20640099562797 OK ( 1.12 sec) C4H10-qmmm-gauss-6.inp -14.20640099562823 OK ( 1.20 sec) C4H10-qmmm-gauss-7.inp -14.93841856837053 OK ( 1.10 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.63 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.78 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.75 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.74 sec) sio2-qmmm-gauss-1.inp -487.25602648637988 OK ( 1.81 sec) sio2-qmmm-gauss-2.inp -487.31898448589232 OK ( 1.91 sec) sio2-qmmm-gauss-3.inp -488.02714102072389 OK ( 1.24 sec) constr.inp -28.2314151411 OK ( 3.09 sec) C4H10-qmmm-gauss-12.inp -14.20640099562763 OK ( 1.12 sec) constr_hb_mm.inp -30.72831524249760 OK ( 2.44 sec) constr_hb_qm.inp -30.55019251858339 OK ( 2.26 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-3 (141 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-3 (158 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346206801632 OK ( 9.03 sec) H2O_B2PLYP.inp -76.294872753305057 OK ( 4.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-double-hybrid-1 (148 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-5 (159 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223284 OK ( 7.01 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401845 OK ( 3.15 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312662 OK ( 3.11 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702219 OK ( 7.24 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245504547 OK ( 2.47 sec) Li-hybrid-MCY3.inp -7.46323602712941 OK ( 10.23 sec) Ne-hybrid-MCY3.inp -128.86159937476097 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-3 (139 of 253) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-laplace-mp2 (160 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.08 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 ( 0.07 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.04 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.05 sec) c_27_MgB2C2.inp - OK ( 0.24 sec) c_27_MgB4.inp - OK ( 0.14 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.08 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.20 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.20 sec) c_31_AsCu3S4.inp - OK ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-3 (150 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-1 (161 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464053 OK ( 9.29 sec) H2O_ADMM_MP2.inp -17.098151921328537 OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-4 (149 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rpa-cubic-scaling (162 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 5.01 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522766 OK ( 4.66 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 4.78 sec) CH4-BP-CAUCHY.inp -8.07859057522766 OK ( 4.06 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 4.63 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554871 OK ( 5.09 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003738032 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-3 (146 of 253) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-3 (163 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.07 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.01 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.01 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.01 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.01 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.01 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.07 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-5 (159 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-2 (164 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/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 ( 0.13 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.07 sec) c_1_AsKSe2.inp - OK ( 0.05 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.05 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 ( 0.03 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.06 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 ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.02 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 ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.03 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.05 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.21 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-2 (157 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-3 (165 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664242 OK ( 1.46 sec) c8_broy.inp -43.77621008751708 OK ( 2.10 sec) c8_broy_gop.inp -44.22132785401374 OK ( 3.74 sec) c8_broy_gapw.inp -41.31719460954822 OK ( 3.05 sec) c8_broy_gapw_gop.inp -41.82739236900956 OK ( 5.94 sec) Ne_nlcc_md.inp -70.15254024270389 OK ( 4.85 sec) c8_broy_elpa.inp -43.77621008751318 OK ( 1.91 sec) Ne_GAPW_nlcc_md.inp -70.17028025545666 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-4 (151 of 253) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-2 (166 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.12 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp - OK ( 0.09 sec) wat_mode_sel_range.inp - OK ( 0.07 sec) wat_md_vib_init.inp 165.644 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.52 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.00 sec) N3dye_vib_bfgs.inp 1503.830773 OK ( 3.12 sec) N3dye_vib_bfgs2.inp 1721.151824 OK ( 1.13 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.27 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.22 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.31 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.12 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-5-vib (153 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-3 (167 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.26 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.11 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.22 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.46 sec) c_32_Cr23C6.inp - OK ( 0.48 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.12 sec) c_32_Cu3Au.inp - OK ( 0.05 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.29 sec) c_32_fcc.inp - OK ( 0.10 sec) c_32_ferrite.inp - OK ( 0.13 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.29 sec) c_32_hausterite.inp - OK ( 0.14 sec) c_32_Heusler.inp - OK ( 0.25 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.22 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.23 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.22 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.23 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.13 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.49 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-4 (156 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-15 (168 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-3 CO.inp -113.27555193628875 OK ( 2.72 sec) CO_xastpxhh.inp -103.60211898340810 OK ( 8.35 sec) CO_xastpval.inp -113.27555193676109 OK ( 0.76 sec) CO_xastpxhh_loclist.inp -89.94440214357176 OK ( 1.52 sec) CO_xes_core1homo0.inp -112.77416154443728 OK ( 3.86 sec) CO_xes_core0.5.inp -103.51266887220287 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-3 (158 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-2 (169 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.35 sec) ch3.inp 2.83902802E+01 OK ( 6.27 sec) ch4-admm.inp -7.10694505E+00 OK ( 10.92 sec) h2o.inp 1.26297506E+01 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-stress (154 of 253) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-2 (170 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731291031 OK ( 9.35 sec) H2_tz2p_lri_diag.inp -1.05776908392013 OK ( 3.21 sec) H2_tz2p_lri_ot.inp -1.10263848157917 OK ( 3.25 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.52 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.00 sec) O2_debug_ints.inp - OK ( 2.23 sec) H2O_lri_stress.inp -17.14960221355821 OK ( 2.20 sec) H2O_lri_inv_autoselect.inp -17.14529622380830 OK ( 1.05 sec) H2O_lri_shg.inp -10.25090613732909 OK ( 1.46 sec) H2O_lri_molopt.inp -17.16068954606731 OK ( 11.76 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lrigpw (144 of 253) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.02 sec) c_10_bB.inp - OK ( 0.92 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.05 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.04 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.03 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.47 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.09 sec) c_17_Cu2Sb.inp - OK ( 0.03 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.02 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.03 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.03 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_12-25-27/tests/QS/regtest-sym-1 (161 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-2 (171 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-nonscc (172 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481814 OK ( 8.95 sec) RI_laplace_MP2_CH3.inp -7.261764758834429 OK ( 9.76 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492920 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-laplace-mp2 (160 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-2 (173 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/LIBTEST test_01.inp - OK ( 5.66 sec) test_02.inp - OK ( 1.62 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.89 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.11 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.06 sec) dbcsr_multistack.inp - OK ( 0.28 sec) dbcsr_types.inp - OK ( 0.21 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.33 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.39 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.26 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.27 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.28 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.11 sec) test_eri_mme_accuracy.inp - OK ( 1.21 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.46 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.11 sec) test_eri_mme_performance.inp - OK ( 2.59 sec) test_minimax.inp - OK ( 0.82 sec) test_shg_integrals_01.inp - OK ( 1.86 sec) test_shg_integrals_02.inp - OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/LIBTEST (152 of 253) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-4 (174 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 1.70 sec) HeH-cdft-newton-fd1.inp -2.432124886629396 OK ( 5.96 sec) HeH-cdft-md-newton-1-1.inp -2.438122049427816 OK ( 3.32 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661476639 OK ( 4.38 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476626 OK ( 4.35 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302067 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-3 (163 of 253) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-5 (175 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.04 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.66 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.15 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.99 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.88 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.19 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.60 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.00 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.40 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.56 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.20 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.91 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.03 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.83 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469459 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-2 (166 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-shell-pol (176 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.09 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.09 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.02 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.29 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 0.97 sec) ethene.inp 0.300193181240E-02 OK ( 0.36 sec) butane.inp 0.465913117368E-01 OK ( 1.06 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.98 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.45 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.53 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.42 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.40 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.40 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.35 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.18 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.40 sec) h2po4.inp -0.793833783008E+01 OK ( 0.69 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.91 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.11 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.21 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.09 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-2 (164 of 253) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-stress (177 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137078138 OK ( 5.05 sec) si8_lsd_broy_wc_list.inp 992.1693046056 OK ( 4.84 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824154 OK ( 5.05 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.61 sec) c8_kerker.inp -44.11857062837844 OK ( 1.03 sec) c8_pmix.inp -43.56688833744338 OK ( 1.10 sec) c8_pmix_gapw.inp -41.11266625407827 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-6-3 (167 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hirshfeld (178 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287975 OK ( 6.75 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287975 OK ( 6.49 sec) CH3-BP-NONE.inp -7.36784986947978 OK ( 6.84 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 7.71 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702647 OK ( 6.53 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343347965 OK ( 9.12 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-admm-1 (155 of 253) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-image (179 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599548454251 OK ( 11.42 sec) 2H2O_dpa_2.inp -34.38594656829133 OK ( 10.67 sec) 2H2O_dpa_3.inp -34.38555824726197 OK ( 10.69 sec) 2H2O_dpa_4.inp -34.32111676019706 OK ( 8.45 sec) 2H2O_dpa_5.inp -34.38555823057641 OK ( 15.23 sec) 2H2O_dpa_6.inp -34.32111669086726 OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lrigpw-2 (145 of 253) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-4 (180 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.40 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.40 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.47 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.56 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.88 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.80 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.87 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.57 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.65 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.70 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.85 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 0.95 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.97 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.26 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.33 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-2 (170 of 253) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-meta (181 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.12 sec) ch2o-3.inp -5.81373413468792 OK ( 0.12 sec) ch2o-r.inp -5.81373413468792 OK ( 0.11 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.59 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.67 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.43 sec) h2o-32_4.inp -131.07520911521169 OK ( 2.33 sec) MoS.inp -2.99616182900092 OK ( 0.39 sec) n2.inp -4.86560729572791 OK ( 0.64 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.37 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.52 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.46 sec) si_kp2.inp - OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/DFTB/regtest-nonscc (172 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-2 (182 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.30 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.49 sec) H+.inp 0.016349647995117 OK ( 0.47 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.26 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632459 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.41 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.78 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.03 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.37 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.03 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.86 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.94 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.66 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.24 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.80 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-3 (165 of 253) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine-2 (183 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581139 OK ( 2.83 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728217 OK ( 4.44 sec) CH3-hybrid-handh-lsd.inp -39.50416074421290 OK ( 3.31 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535482 OK ( 3.52 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303131 OK ( 3.54 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 3.67 sec) NE-hybrid-HSE06-lda.inp -128.80112152310477 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-2 (169 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-1 (184 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.71 sec) HeH-cdft-newton-fd1backward.inp -2.80098785258568 OK ( 1.66 sec) HeH-cdft-newton-fd2.inp -2.71320011652765 OK ( 1.97 sec) HeH-cdft-newton-fd1central.inp -2.76357379147669 OK ( 2.09 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852145435314 OK ( 5.36 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516498 OK ( 1.15 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811930564 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-2 (171 of 253) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-1 (185 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-4 4ring1.inp -596.99320513020825 OK ( 1.68 sec) 4ring2.inp -596.99253749551963 OK ( 1.78 sec) 5ring1.inp -747.21035426296305 OK ( 1.70 sec) 5ring2.inp -747.21035426296476 OK ( 1.86 sec) 5ring3.inp -747.20965558445357 OK ( 2.06 sec) 6ring1.inp -896.90110401254856 OK ( 2.13 sec) 6ring2.inp -896.90118006227135 OK ( 2.03 sec) 6ring3.inp -896.90058084917996 OK ( 2.14 sec) 6ring4.inp -896.90057395775295 OK ( 2.02 sec) 6ring5.inp -896.90289247651162 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-4 (174 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/DFTB/regtest (186 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.36 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.38 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.36 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.37 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.28 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.37 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.37 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452894E-02 OK ( 5.91 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 6.58 sec) mtd_test0_cuthill.inp -0.876148635040E-02 OK ( 6.74 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 7.27 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-15 (168 of 253) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/xTB/regtest (187 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.27 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.39 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.35 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.11 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.25 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.47 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.32 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.74 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.52 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.03 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.00 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.12 sec) H2O-ST_debug.inp 0.0000019831 OK ( 3.83 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 ( 0.22 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.92 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.65 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-2 (173 of 253) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-9 (188 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 5.13 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 5.82 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 6.45 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 6.75 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 10.49 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005362095 OK ( 6.41 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644228314 OK ( 5.56 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 9.63 sec) G0W0_OH_PBE.inp 11.80 OK ( 10.00 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.29 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gw-cubic (147 of 253) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-gapw (189 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669214 OK ( 0.29 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.28 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.31 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.36 sec) o2_ot_chol_1.inp -31.70785812513003 OK ( 0.37 sec) o2_ot_chol_diis_1.inp -31.82229826058754 OK ( 0.42 sec) o2_ot_lwdn_1.inp -31.70373819277881 OK ( 0.45 sec) o2_ot_lwdn_diis_1.inp -31.81621403029243 OK ( 0.52 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.15 sec) h2o_ot_precond_6.inp -15.99918948167221 OK ( 0.16 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.16 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.22 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.19 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.25 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.22 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.23 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.27 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine-2 (183 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-1 (190 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.34 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.20 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.59 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.66 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.00 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-5 (175 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-4 (191 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.40 sec) htest_2.inp -17.14603641519600 OK ( 0.38 sec) htest_3.inp -17.14603641519600 OK ( 0.52 sec) htest_4.inp -17.14603641519600 OK ( 0.42 sec) htest_5.inp -17.14603641519600 OK ( 0.43 sec) htest_6.inp -17.14603641519600 OK ( 0.87 sec) htest_7.inp -17.13771713041178 OK ( 0.50 sec) htest_8.inp -17.13771713041178 OK ( 0.52 sec) htest_9.inp -17.13771713041177 OK ( 0.82 sec) hlsd_1.inp -16.81101156813313 OK ( 0.87 sec) hlsd_2.inp -16.81101156813313 OK ( 1.43 sec) hlsd_3.inp -16.81101156813313 OK ( 0.77 sec) hlsd_4.inp -16.81101156813313 OK ( 0.76 sec) hlsd_5.inp -16.81101156813313 OK ( 1.02 sec) hlsd_6.inp -16.80070757658131 OK ( 0.88 sec) hlsd_7.inp -16.80070757658133 OK ( 1.01 sec) hlsd_8.inp -16.80070757658131 OK ( 1.58 sec) hlsd_9.inp -16.80070757658132 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hirshfeld (178 of 253) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-1 (192 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 2.69 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.19 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.92 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.14 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-stress (177 of 253) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-chi-1 (193 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429059035 OK ( 12.51 sec) input_shell.inp -178.836492432612687 OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-shell-pol (176 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-14 (194 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.07 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.12 sec) fdeb_1.inp - OK ( 0.93 sec) fdeb_2.inp - OK ( 0.87 sec) fdeb_3.inp - OK ( 0.63 sec) fdeb_4.inp - OK ( 1.13 sec) fdeb_5.inp - OK ( 0.81 sec) fdeb_6.inp - OK ( 0.93 sec) fdeb_7.inp - OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/DFTB/regtest (186 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-10 (195 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.43 sec) H2-vib_tc.inp -5.75148845 OK ( 5.38 sec) H2O-2.inp -17.14619644944914 OK ( 0.81 sec) H2O-3.inp -17.14553123442895 OK ( 0.93 sec) H2O-4.inp -17.14677584577025 OK ( 0.90 sec) ZrO.inp -62.20520122490133 OK ( 0.52 sec) Ar-12.inp -21.04251999575907 OK ( 0.89 sec) Ar-13.inp -21.12624107439710 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-2-1 (184 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine (196 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976306 OK ( 4.93 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976318 OK ( 4.93 sec) Cu-H2-qmmm-image-2.inp -1.15440438005041 OK ( 4.60 sec) Cu-H2-qmmm-image-3.inp -1.11673069976336 OK ( 7.72 sec) Cu-H2-qmmm-image-4.inp -1.11520145054553 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-image (179 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-1 (197 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490675 OK ( 12.07 sec) H2O-02.inp -17.157097357548068 OK ( 11.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-2 (182 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest_2 (198 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 20.62 sec) acid_water_meta.inp -79.84585655597061 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-meta (181 of 253) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-1 (199 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.20 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.18 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.20 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.17 sec) epc_1.inp -5.77019903377016 OK ( 0.23 sec) epc_2.inp -5.77017237051011 OK ( 0.19 sec) epc_3.inp -5.77019903377016 OK ( 0.22 sec) epc_4.inp -5.77021119370205 OK ( 0.23 sec) fdeb_1.inp - OK ( 1.10 sec) fdeb_2.inp - OK ( 1.14 sec) fdeb_3.inp - OK ( 0.96 sec) fdeb_4.inp - OK ( 1.24 sec) fdeb_5.inp - OK ( 1.01 sec) fdeb_6.inp - OK ( 1.33 sec) fdeb_7.inp - OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/xTB/regtest (187 of 253) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260897 OK ( 3.48 sec) 2gly_IT-NEB-CV.inp -1.78745287509528 OK ( 4.62 sec) 2gly_IT-NEB-CV-res.inp -1.79824935425162 OK ( 1.37 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295002913 OK ( 8.45 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84513563400526 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-4 (180 of 253) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-2 (200 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-2-erf (201 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113047 OK ( 2.78 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.31 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.79 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.34 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.14 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.33 sec) dftd3src1.inp -0.02610167828267 OK ( 5.33 sec) dftd3src2.inp -0.01190472610032 OK ( 10.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dft-vdw-corr-1 (185 of 253) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-md-lgvregion (202 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.66 sec) HeH-cdft-secant.inp -2.43380161366981 OK ( 2.45 sec) HeH-cdft-broyden-bt1.inp -2.43247404298198 OK ( 3.89 sec) HeH-cdft-broyden-bt2.inp -2.43226496743105 OK ( 3.81 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788889661 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-4-1 (190 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-2-swave (203 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.22 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.06 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.98 sec) argon.inp -0.211229963864E+00 OK ( 0.86 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.85 sec) water_1.inp 0.374760458659E-02 OK ( 1.05 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.13 sec) water_2.inp 0.268336530288E-02 OK ( 0.95 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-1-1 (192 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-8 (204 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 2.23 sec) crys_per_qmmm_anal.inp -0.03306937253912 OK ( 2.26 sec) crys_per_qmmm_spln.inp -0.03306936689208 OK ( 2.34 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 1.37 sec) acn-qmmm-re.inp -14.78512402428077 OK ( 0.70 sec) acn-conn-1.inp -291.98859133993449 OK ( 2.51 sec) wat_nacl.inp -16.691503876247427 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-4 (191 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-2 (205 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728829 OK ( 2.33 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.36 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475108 OK ( 6.81 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-gapw (189 of 253) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-eda (206 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.71 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.13 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.03 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.97 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.09 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.90 sec) imp_test_11.inp 0.804574647188983 OK ( 0.01 sec) imp_test_12.inp 0.804574647188983 OK ( 0.02 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-14 (194 of 253) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-gauss (207 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/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 ( 0.18 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.18 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.21 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.11 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.58 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.68 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.59 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.63 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.19 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.62 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.51 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.25 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.67 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.87 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-10 (195 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-3 (208 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.81 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.96 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.24 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-chi-1 (193 of 253) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-epr-2 (209 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.86 sec) h2o_ot_refine_2.inp -17.09533893327903 OK ( 0.87 sec) h2o_ot_refine_diis_1.inp -17.16034285286429 OK ( 0.95 sec) h2o_ot_refine_diis_2.inp -17.13286784415028 OK ( 0.85 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 1.53 sec) o2_ot_refine_2.inp -31.29867256671333 OK ( 1.55 sec) o2_ot_refine_diis_1.inp -31.68975974949755 OK ( 1.82 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 1.47 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.36 sec) o2_ot_refine_roks.inp -31.23722653728788 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine (196 of 253) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 1.86 sec) water-cdft-1.inp 7.980507208154 OK ( 0.36 sec) water-cdft-2.inp 7.980507208154 OK ( 0.48 sec) water-cdft-3.inp 7.980507208154 OK ( 0.44 sec) water-cdft-4.inp 7.980507208154 OK ( 0.41 sec) water-cdft-5.inp 7.980507208154 OK ( 0.45 sec) water-cdft-6.inp 7.980507208154 OK ( 0.37 sec) water-cdft-9.inp 9.993315307080 OK ( 4.97 sec) water-cdft-7.inp 7.895327942825 OK ( 0.43 sec) water-cdft-8.inp 7.980463707323 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-1 (197 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-1-vib (210 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-all-electron (211 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.72 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.66 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.63 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.49 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.67 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.57 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.66 sec) Si_tersoff_qmmm.inp -3418.06809308945776 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/SE/regtest_2 (198 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-1 (212 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.26 sec) NO2-ROKS.inp -203.77833570926896 OK ( 2.97 sec) C-levelshift.inp -37.44694658478087 OK ( 1.41 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.44 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gapw-2 (200 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FARMING/regtest-1 (213 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030319 OK ( 1.42 sec) langevin_regions-2.inp -34.29678091855337 OK ( 1.29 sec) langevin_regions-3.inp -34.28350497030276 OK ( 1.32 sec) langevin_regions-4.inp -34.28727330166374 OK ( 1.32 sec) langevin_regions-5.inp -34.36743843099380 OK ( 1.59 sec) langevin_regions-6.inp -34.36335813031106 OK ( 1.74 sec) langevin_regions-7.inp -34.37404120268221 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-md-lgvregion (202 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-1 (214 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008431 OK ( 6.55 sec) Li.inp -7.442887463667498 OK ( 8.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mp2-1 (199 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-9 (215 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-gauss (207 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine-3 (216 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073052484 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-eda (206 of 253) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-11 (217 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795369 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860537 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633004 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229218 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652390 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124779 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163767 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554065 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137751 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772545 OK ( 1.95 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145249 OK ( 2.18 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380871 OK ( 1.94 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-2-erf (201 of 253) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-as (218 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566769 OK ( 19.50 sec) C2H4_GRRM.inp -13.92453880694766 OK ( 0.29 sec) h2o_GRRM.inp 1465.675518 OK ( 2.79 sec) C2H4_frozen_GRRM.inp -13.92453880694765 OK ( 0.28 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.51 sec) C2H4_SCINE.inp -13.13721155240763 OK ( 0.81 sec) h2o_SCINE.inp 1465.675518 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-gpw-9 (188 of 253) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-1 (219 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.63 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.40 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.36 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.36 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.51 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.64 sec) HeH-cdft-5.inp 0.1451730892920 OK ( 0.92 sec) HeH-cdft-6.inp 0.1451730892920 OK ( 0.92 sec) HeH-cdft-7.inp 0.1451730892920 OK ( 0.88 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-2 (205 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-13 (220 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328613 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743866 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732479 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723141 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989873 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531197 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490552 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616096 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601244 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-2-swave (203 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-3 (221 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.74 sec) G87_2.inp -0.145433971013E+01 OK ( 2.64 sec) G96.inp -0.136974966200E+01 OK ( 2.95 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.75 sec) water.inp -0.217671791223E-04 OK ( 1.02 sec) water_vel.inp 0.326955141887E-03 OK ( 0.96 sec) water_2.inp 0.210987116850E-02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-8 (204 of 253) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-2 (222 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.65 sec) farming-2.inp - OK ( 0.63 sec) farming-3.inp - OK ( 0.59 sec) farming-4.inp - OK ( 0.64 sec) farming-5.inp - OK ( 0.73 sec) farming-6.inp - OK ( 0.60 sec) farming-7.inp - OK ( 0.65 sec) farming-8.inp - OK ( 0.50 sec) farming-9.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FARMING/regtest-1 (213 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-3-1 (223 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.31 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_12-25-27/tests/Fist/regtest-9 (215 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mom-1 (224 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.42 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232851 OK ( 0.76 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232856 OK ( 0.78 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.31 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.26 sec) o2_ot_refine_3.inp -31.60858514413308 OK ( 0.51 sec) o2_ot_refine_4.inp -31.58768162895741 OK ( 0.43 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.19 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-refine-3 (216 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-1 (225 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.32 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.21 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-epr-2 (209 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880883 OK ( 1.92 sec) wfn_ex2.inp -636.12635360968181 OK ( 1.58 sec) wfn_ex3.inp -636.12635356503438 OK ( 1.54 sec) wfn_ex4.inp -636.12635359101137 OK ( 1.94 sec) H2O-4.inp -636.04298707893395 OK ( 3.04 sec) LiH.inp 1.045281E+01 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-3 (208 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-3 (226 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/optimize_input/regtest-1 (227 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.59 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.74 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-all-electron (211 of 253) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-spin-spin-1 (228 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088569 OK ( 2.59 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.74 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 2.96 sec) H2O-hybrid-b3lyp.inp -76.37338940401848 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hybrid-1 (212 of 253) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-properties/resp (229 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 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 ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-11 (217 of 253) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-2 (230 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.30 sec) driver-restart.inp 0.1076965059321595E+03 OK ( 0.59 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/optimize_input/regtest-1 (227 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-1 (231 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 1.52 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 0.73 sec) H2-rtp.inp -0.90223968349591 OK ( 1.03 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.30 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.02 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rtp-1 (219 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-field (232 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153342 OK ( 0.76 sec) He_pao_initguess_exp.inp -2.888972913350786 OK ( 0.49 sec) He_pao_initguess_fock.inp -2.888972913350786 OK ( 0.52 sec) He_pao_initguess_rotinv.inp -2.888972913350786 OK ( 0.52 sec) He_pao_initguess_gth.inp -2.888972913350786 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-pao-3 (226 of 253) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-3 (233 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.46 sec) check_ex_14.inp 0.005020140884419 OK ( 0.04 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-13 (220 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-optbas (234 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.34 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744980 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SE/regtest-3-1 (231 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-linearscaling (235 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774752 OK ( 1.21 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.29 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.95 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-1 (225 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SWARM/regtest-glbopt-1 (236 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.47 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 2.29 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.17 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574045 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-cdft-3-1 (223 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/TAMC/regtest (237 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-field efield.inp - OK ( 0.14 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-field (232 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS (238 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.92 sec) be.inp -14.49107600944466 OK ( 8.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-as (218 of 253) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.70 sec) ch4-gapw-issc-2.inp 0.1124123675279301E+01 OK ( 0.98 sec) no-gapw-issc-1.inp 0.2411285287404017E+03 OK ( 0.94 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.69 sec) he-polar-1.inp 0.136258E+02 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-spin-spin-1 (228 of 253) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-3 (239 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lsroks (240 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.29 sec) 2gly_DIIS-NEB.inp -2.62726002521104 OK ( 1.31 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471837 OK ( 1.05 sec) 2gly_DIIS-SD-2.inp -1.06490775360937 OK ( 1.24 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 1.18 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-2 (222 of 253) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-lrigpw (241 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.63 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.89 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-1 (214 of 253) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-2 (242 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.29 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.28421972E-01 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/SWARM/regtest-glbopt-1 (236 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-fftw (243 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.84 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 0.84 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.94 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.71 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.08 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 0.87 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-mom-1 (224 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-quip (244 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.59 sec) w3-filter.inp -51.14051793254023 OK ( 0.91 sec) w3-filter-2.inp -78.30555080313947 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-linearscaling (235 of 253) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-libxc (245 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-quip (244 of 253) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-plumed2 (246 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097652 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QMMM/QS/regtest-lrigpw (241 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.53 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.98 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-3 (221 of 253) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.69 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/NEB/regtest-3 (239 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sto (247 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-4 (249 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/ATOM/regtest-libxc (245 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-trustr (250 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-plumed2 (246 of 253) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nlmo (251 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lsroks O2.inp -31.43642997434277 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-lsroks (240 of 253) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-ri (252 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983699 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-fftw (243 of 253) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.54 sec) CH3OH_periodic.inp 2.456029 OK ( 0.37 sec) graphite.inp -1.073313 OK ( 2.51 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.47 sec) graphite_REPEAT.inp 0.006058 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-properties/resp (229 of 253) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-gal19 (253 of 253) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.45 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.56 sec) vib-mixed.inp 2160.693948 OK ( 3.27 sec) dip-mixed.inp -17.248506334913039 OK ( 0.72 sec) vib-int-mixed.inp 2284.489403 OK ( 13.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ot-1-vib (210 of 253) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/TAMC/regtest dimer.inp -31.336010764193105 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/TAMC/regtest (237 of 253) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171441 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/Fist/regtest-gal19 (253 of 253) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845321 OK ( 1.35 sec) opt-1.inp -.46916008E+03 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-optbas (234 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-2 (242 of 253) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.18 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/FE/regtest-3 (233 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.48 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nmr-2 (230 of 253) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS C.inp -5.33863059845550 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS (238 of 253) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sto H2O_t1.inp -75.65968909943169 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-sto (247 of 253) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846592816 OK ( 5.48 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846885915 OK ( 5.62 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957457145 OK ( 3.93 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900224 OK ( 3.81 sec) Cubic_RPA_CH3.inp -7.414901056475344 OK ( 7.28 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948562 OK ( 5.25 sec) RPA_kpoints_H2O.inp -17.384612021187682 OK ( 24.07 sec) RPA_kpoints_H2O_batched.inp -17.384612021187689 OK ( 37.20 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520678 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-rpa-cubic-scaling (162 of 253) done in 104.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911045 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 0.82 sec) H2O-dft-ls-PROOT3.inp -17.031737715858672 OK ( 0.82 sec) H2O-dft-ls-PROOT4.inp -17.031737702676612 OK ( 0.59 sec) H2O-dft-ls-PROOT5.inp -17.031737600350898 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154910 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154914 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154910 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154836 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911034 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154910 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154914 OK ( 0.57 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154910 OK ( 0.58 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154910 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-dm-ls-scf-4 (249 of 253) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 8.26 sec) Si-nlmos.inp 118.5296581662 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-nlmo (251 of 253) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718508 OK ( 8.21 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944150 OK ( 8.54 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944146 OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-ri-laplace-mp2-cubic (248 of 253) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781748 OK ( 7.22 sec) FHchain-dogleg.inp -99.282984855903337 OK ( 20.84 sec) water-ionic-md-cauchy.inp -33.942337065602629 OK ( 3.09 sec) ice-block-diag-trustr.inp -137.557304501040818 OK ( 10.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-almo-trustr (250 of 253) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359214 OK ( 2.31 sec) H2O-hfx-identity.inp -75.70775582870084 OK ( 2.01 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303453576 OK ( 10.09 sec) H2O-hybrid-b3lyp.inp -76.15358900493929 OK ( 0.92 sec) CH-hfx-ri-mo.inp -37.91967383839969 OK ( 0.68 sec) CH-hfx-ri-rho.inp -38.26006227947139 OK ( 12.05 sec) CH3-ADMM.inp -7.36918928538381 OK ( 4.53 sec) CH3-hfx-converged.inp -7.21317273071740 OK ( 13.39 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949222917 OK ( 20.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/tests/QS/regtest-hfx-ri (252 of 253) done in 70.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-07-11_12-25-27 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=90.16, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=36.49909999999999, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=25.65900000000002, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.466999999999999, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.56, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.934000000000001, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3304 Total number of tests 3304 GREPME 0 0 3304 0 3304 X Summary: correct: 3304 / 3304; 14min Status: OK -------------------------------------------------------------------------- Regtest took 849.00 seconds. -------------------------------------------------------------------------- Sat Jul 11 12:39:35 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-07-11 12:39:35+00:00