StartDate: 2020-01-17 13:30:50+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: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions 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-c640b8b-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 364402dbb11e Step 3/9 : WORKDIR /workspace ---> Running in 75d32f96e18e Removing intermediate container 75d32f96e18e ---> 6cc88ddafaa6 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 8fdf7dbc5782 Step 5/9 : RUN ./install_basics.sh ---> Running in ab01d58d46ed debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13917 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container ab01d58d46ed ---> fbc60f53ac55 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> eb0f33004d76 Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in c164107a1a65 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './local_valgrind.popt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.popt' './local_valgrind.sopt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.sopt' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container c164107a1a65 ---> b072c539c6e8 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 02c9be0f7d4b Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 2b225d69ff5f Removing intermediate container 2b225d69ff5f ---> 1f716e2d34c5 Successfully built 1f716e2d34c5 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-ssmp-arch-132:gittree-219e598-buildargs-a120cac Pushing image cp2k-ssmp... done. #################### Running Image cp2k-ssmp #################### ========== Fetching Git Commit ========== CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions ========== Running Test ========== ========== 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 Fri Jan 17 13:46:29 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: SIRIUS: Add LSAN suppressions --------------------------- 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 65536 65536 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 115610 115610 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-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-9.2.0/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 = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/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-0.3.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/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/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/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/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_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gfortran --version GNU Fortran (GCC) 9.2.0 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-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 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 python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- 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-2020-01-17_13-46-29/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 (0x00007fffe47ab000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f97818ec000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f97816e5000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f97814e1000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f9781102000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f9780ee5000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f9780cc6000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f97809ed000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f97807e6000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.6/lib/libopenblas_omp.so.0 (0x00007f977f93b000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f977f4ab000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f977f10d000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f977eed7000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f977ecbf000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f977ea78000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f977e687000) /lib64/ld-linux-x86-64.so.2 (0x00007f9781b37000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f977dc94000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007f977da71000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007f977d53b000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f977d333000) -------------------------------------------------------------------------- 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 QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/test/UNIT/parallel_rng_types_unittest (1 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/UNIT/parallel_rng_types_unittest (1 of 245) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/test/UNIT/libcp2k_unittest (2 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-gapw (3 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rs-dhft (4 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sos-mp2-lr (5 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/UNIT/libcp2k_unittest (2 of 245) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rpa-lr (6 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-lr (7 of 245) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-xastdp (8 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-negf (9 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-negf-fft (10 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa-axk (11 of 245) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa-rse (12 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-hirshfeld (13 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-embed (14 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pod (15 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-1 (16 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-2 (17 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-3 (18 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.57 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.55 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.51 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.37 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.49 sec) HeH-cdft-3.inp 1.197176176956 OK ( 0.45 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-hirshfeld (13 of 245) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-diag (19 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143427 OK ( 6.36 sec) H2O-srLDAlrMP2.inp -14.953293495365896 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rs-dhft (4 of 245) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-1 (20 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775052 OK ( 13.00 sec) Cubic_RPA_RSE_H2.inp -1.174786326067125 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa-rse (12 of 245) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-2 (21 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455510 OK ( 11.02 sec) H2O-sos-mp2-lr.inp -16.861066997408020 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sos-mp2-lr (5 of 245) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-3 (22 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265928 OK ( 6.64 sec) H2O-mp2-gpw-lr.inp -16.964068900743449 OK ( 5.44 sec) H2O-ri-mp2-lr.inp -16.861821881785868 OK ( 8.34 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 15.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-lr (7 of 245) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-4 (23 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621602 OK ( 8.50 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018898 OK ( 5.99 sec) H2O-rpa-axk-lr.inp -16.840956522840813 OK ( 16.41 sec) H2O-rpa-cubic-lr.inp -16.867724875644019 OK ( 11.89 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754184 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rpa-lr (6 of 245) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-5 (24 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.34 sec) H2O-32-xtb-ls-2.inp -46.150675466684660 OK ( 0.45 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.63 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 0.80 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.72 sec) H2O-32-xtb-ls-6.inp -92.315984055511123 OK ( 0.71 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 0.68 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 0.71 sec) H2O-xtb-tc2-1.inp -92.315984177974570 OK ( 0.72 sec) H2O-xtb-tc2-2.inp -92.315984177974826 OK ( 0.66 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.39 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.33 sec) h2o_vib.inp 1465.675518 OK ( 3.22 sec) tmol.inp -41.908538858132431 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-4 (23 of 245) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-strong (25 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-negf li_chain.inp - OK ( 56.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-negf (9 of 245) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-5 (26 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411408073 OK ( 31.18 sec) RPA_AXK_H2O_svd.inp -17.230359328507351 OK ( 31.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa-axk (11 of 245) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Pimd/regtest-1 (27 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 64.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-negf-fft (10 of 245) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Pimd/regtest-2 (28 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.91 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 4.41 sec) H2O-field.inp - OK ( 6.78 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.97 sec) HF-field.inp -5.62817044142933 OK ( 2.00 sec) HF-field-gopt.inp -5.66007154904561 OK ( 0.79 sec) HF-field-debug.inp - OK ( 12.52 sec) HF-dfilter-debug.inp - OK ( 5.44 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 3.55 sec) HF-dfield.inp -5.66099020967573 OK ( 0.87 sec) HF-dfield-debug.inp - OK ( 7.20 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248274280 OK ( 1.06 sec) HF-loc-field-debug.inp - OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-2 (21 of 245) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-grad (29 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.28 sec) h2o_rtp.inp -5.76549019125162 OK ( 8.49 sec) h2o_emd.inp -5.76683221361978 OK ( 3.49 sec) si8_wan.inp -14.36403406798007 OK ( 2.45 sec) si_kp.inp -14.75266668089115 OK ( 4.45 sec) tmol.inp -41.90853885813243 OK ( 0.90 sec) ch2o.inp -7.84456570305608 OK ( 0.23 sec) ch2o_print.inp -7.84456570305608 OK ( 0.37 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.04 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.66 sec) ch2o_loc.inp -13.55045387785788 OK ( 1.20 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.82 sec) si_print.inp -14.75266668088227 OK ( 3.32 sec) si_band.inp -14.75266668088227 OK ( 3.66 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.30 sec) graphite-stm.inp -7.91352193418517 OK ( 5.50 sec) si_dos.inp -14.75266668088227 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-3 (22 of 245) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-2 (30 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.97 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 2.01 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 3.73 sec) He2H-cdft-state-2a.inp 1.994632273713 OK ( 3.44 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 1.64 sec) He2H-mixed-cdft-1.inp -6.84813719574447 OK ( 1.34 sec) He2H-mixed-cdft-2.inp -7.90368523855687 OK ( 1.24 sec) He2H-mixed-cdft-3.inp -5.78009324694791 OK ( 0.96 sec) He2H-mixed-cdft-4.inp -6.73674733815896 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-5 (26 of 245) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-2 (31 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 39.98 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 43.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-3 (18 of 245) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-2 (32 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 10.23 sec) bn.inp -50.599959228858125 OK ( 8.54 sec) BNH2-sheet.inp -13.641848381243719 OK ( 9.79 sec) FH-chain.strong.inp -98.638850796080732 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-strong (25 of 245) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-3 (33 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 0.93 sec) ch2o_geo.inp -7.84652942485172 OK ( 0.32 sec) ch2o_lsd.inp -7.19650182424156 OK ( 1.57 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.28 sec) tmol.inp -41.90853885813243 OK ( 0.67 sec) h2.inp -1.03458111733093 OK ( 0.42 sec) h2o-md.inp -185.14802701318183 OK ( 13.54 sec) h2o_str.inp -5.76547341028092 OK ( 5.04 sec) h2o-atprop.inp -185.16704903931225 OK ( 15.25 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.42 sec) si_geo.inp -14.55678348854957 OK ( 2.86 sec) si_kp.inp -14.75431646498811 OK ( 33.89 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-1 (20 of 245) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-p-efield (34 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.27 sec) He2-cdft-diag-1.inp -4.526329437291813 OK ( 2.75 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 2.63 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 1.55 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.76 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 2.21 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 2.03 sec) He2-mixed-cdft-diag-6.inp 34.273313989930 OK ( 1.94 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 2.00 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112754206 OK ( 2.63 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417922966 OK ( 2.52 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790076243 OK ( 2.03 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520072 OK ( 14.98 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492478 OK ( 14.17 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075421529 OK ( 18.45 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177075 OK ( 15.70 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401480 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-diag (19 of 245) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-stress (35 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 24.73 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.97 sec) H2O-B3LYP-full.inp 519.570612 OK ( 7.81 sec) H2O-B3LYP-full-restart.inp - OK ( 1.52 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.54 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.48 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 6.30 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.40 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 5.88 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 17.72 sec) CH3-PBE-uks.inp 265.243216 OK ( 18.67 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.00 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-xastdp (8 of 245) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa (36 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 11.24 sec) h2o_polar.inp 0.164538039001E+02 OK ( 17.97 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.26 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 9.65 sec) h2o_gga.inp 0.163373158129E+02 OK ( 36.20 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 34.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-1 (16 of 245) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kg (37 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918441 OK ( 7.45 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918439 OK ( 9.47 sec) CH3-BP-CAUCHY.inp -7.34857884918440 OK ( 9.27 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959420 OK ( 6.86 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 15.17 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 3.36 sec) O2-triplet-ADMMS.inp -31.32005439222479 OK ( 29.35 sec) MD-1.inp -8.05212222523874 OK ( 17.72 sec) H2-geo-ALL.inp -1.15504228285527 OK ( 14.73 sec) MD-2-ALL.inp -8.05318571872178 OK ( 15.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-gapw (3 of 245) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ec (38 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 14.50 sec) ch2o_t2.inp 0.241502E+00 OK ( 22.16 sec) ch2o_t3.inp 0.183087E+00 OK ( 9.37 sec) ch2o_t4.inp 0.241502E+00 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-3 (33 of 245) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 32.53 sec) ice.inp -46.31849039679944 OK ( 10.29 sec) ice2.inp -46.30633640977950 OK ( 30.65 sec) Ru_geo.inp -7.01246011346003 OK ( 21.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/xTB/regtest-5 (24 of 245) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-8 (40 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 15.69 sec) hellium-pbe-4A.inp -4.96152027219954 OK ( 36.45 sec) hellium-pbe-5A.inp -4.96149931112184 OK ( 23.90 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 18.93 sec) furane-pbe-4A.inp -80.83277822270713 OK ( 48.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pod (15 of 245) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-4 (39 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-3 (41 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331242213E+02 OK ( 36.74 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 41.79 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 16.96 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 52.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-debug-2 (17 of 245) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-3 (42 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159455549 OK ( 13.57 sec) H2O_grad_gpw.inp -16.990049554248213 OK ( 12.31 sec) H2_H2_no_freeHFX.inp -2.307711033963856 OK ( 6.92 sec) O2_dyn.inp -31.519145469519419 OK ( 8.51 sec) O2_dyn_mme.inp 0.50585916 OK ( 12.19 sec) CH_dyn_screen.inp -5.700371305138391 OK ( 10.04 sec) MOM_MP2_geoopt.inp -13.969021609348410 OK ( 11.62 sec) H2O_MD_mme.inp -17.056807611794625 OK ( 19.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-grad (29 of 245) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-5 (43 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50929220E+00 OK ( 10.22 sec) H2O_stress_numdiag_mme.inp 7.69739711E-02 OK ( 12.83 sec) H2_stress_num.inp -3.92969741E+00 OK ( 15.95 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 11.47 sec) CH3_stress_an.inp 1.66383001E+01 OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-stress (35 of 245) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx (44 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 13.10 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890012 OK ( 16.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-3 (42 of 245) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-2 (45 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.32 sec) H2O-sl.inp -16.68704759380181 OK ( 1.94 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.26 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 2.05 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.42 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-2 (45 of 245) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-7-1 (46 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385547048 OK ( 13.74 sec) H2O_H2_pbe_mp2.inp -18.317851247006825 OK ( 20.18 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670579493 OK ( 8.34 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805909686 OK ( 55.26 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711922 OK ( 7.26 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 7.58 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 15.08 sec) H2O_H2_pbe_grid.inp -18.324624975505603 OK ( 12.53 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387293 OK ( 7.12 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378212 OK ( 6.23 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.38 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765782 OK ( 21.82 sec) H2O_H2_pbe_FAB.inp -18.382658543409750 OK ( 20.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-embed (14 of 245) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mom-2 (47 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kg H2_MD.inp -3.154884993465335 OK ( 12.65 sec) H2_MD-2.inp -3.154887163466743 OK ( 9.82 sec) H2_MD-3.inp -2.128219402799084 OK ( 7.56 sec) H2-libxc.inp -3.045352311648391 OK ( 0.56 sec) H2-libxc-ot.inp -3.045352311439548 OK ( 2.29 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.30 sec) geo-phase-1.inp -2.229629926658593 OK ( 17.19 sec) geo-phase-2.inp - OK ( 0.16 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.80 sec) H2_KG-2.inp -3.226998633446577 OK ( 3.51 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.06 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.03 sec) H2_H2O-xcPW86.inp -18.143043340247029 OK ( 1.06 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.01 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 1.02 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.83 sec) H2_H2O_lsks.inp -18.130225854904939 OK ( 1.62 sec) H2-none.inp -3.359679841924497 OK ( 2.02 sec) H2_H2O-vdW.inp -18.149003390914366 OK ( 1.19 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.23 sec) H2_H2O-kglri.inp -18.315742944469388 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kg (37 of 245) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw (48 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 8.01 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244023 OK ( 7.72 sec) RI_RPA_CH3.inp -7.415612316023355 OK ( 11.04 sec) RI_RPA_H2O_SYRK.inp -17.145691221376190 OK ( 8.96 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 3.63 sec) RI_RPA_H2O_minimax.inp -17.145691263471395 OK ( 9.03 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 9.60 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055692 OK ( 12.19 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745277 OK ( 3.97 sec) RI_RPA_H2O_svd.inp -17.145632690184996 OK ( 8.88 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844065 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-rpa (36 of 245) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rel (49 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387625 OK ( 1.22 sec) H2_H2O_ec.inp -18.464108628166418 OK ( 2.83 sec) H2_H2O_ecprim.inp -18.407102543305751 OK ( 2.55 sec) 2H2O_ecmao.inp -34.083890171064482 OK ( 12.16 sec) 2H2O_ecmao2.inp -34.502458683005614 OK ( 61.65 sec) H2O_ec.inp -17.262953794246044 OK ( 1.91 sec) HF_ec_dipole.inp -24.891706036835426 OK ( 6.44 sec) HF_ec_field.inp -24.890870603139518 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ec (38 of 245) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-qps (50 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 1.55 sec) H2O_pao_exp.inp -17.202700832965448 OK ( 7.87 sec) H2O_pao_fock.inp -17.202700809205854 OK ( 15.87 sec) H2O_pao_rotinv.inp -17.202692125289982 OK ( 38.07 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.75 sec) H2O_pao_gth.inp -17.202684748184861 OK ( 15.79 sec) H2O_pao_exp_cluster.inp -17.202700830164318 OK ( 0.69 sec) H2O_pao_exp_cluster_sp.inp -17.202700809682014 OK ( 0.78 sec) H2O_pao_exp_sp.inp -17.202700654679582 OK ( 0.81 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.74 sec) H2O_pao_exp_hybrid.inp -17.202700830084254 OK ( 3.23 sec) H2O_pao_fock_hybrid.inp -17.202700806798664 OK ( 5.11 sec) H2O_pao_rotinv_hybrid.inp -17.202694072152866 OK ( 14.06 sec) H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.06 sec) H2O_ref2.inp -17.202822380853704 OK ( 1.50 sec) H2O_pao_rotinv_restart.inp -17.202811345583545 OK ( 1.36 sec) H2O_pao_check_grad.inp - OK ( 9.62 sec) H2O_pao_mixing.inp -17.204697953022418 OK ( 13.62 sec) H2O_pao_minimal.inp -17.140031230468171 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-2 (31 of 245) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-1 (51 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860963 OK ( 2.34 sec) H2O-field-gopt-lsd.inp -16.84348812829986 OK ( 4.78 sec) H2O-field.inp -15.90320150373296 OK ( 0.65 sec) H2O-field-lsd.inp -15.92914916395199 OK ( 1.23 sec) HF-field.inp -24.70767796237117 OK ( 4.93 sec) HF-field-gopt.inp -24.70292863028898 OK ( 13.93 sec) HF-field-debug.inp - OK ( 25.50 sec) HF-dfilter-debug.inp - OK ( 15.97 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 10.04 sec) HF-dfield.inp -24.70404339826415 OK ( 4.68 sec) HF-dfield-debug.inp - OK ( 24.05 sec) HF-loc-field.inp -24.70412191165722 OK ( 5.33 sec) HF-loc-field-gopt.inp -24.72100063320899 OK ( 15.60 sec) HF-loc-field-debug.inp - OK ( 12.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-p-efield (34 of 245) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-1 (52 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 2.84 sec) si8_kerker.inp -31.15224294850922 OK ( 2.69 sec) si8_pulay.inp -31.16058546016102 OK ( 2.70 sec) si8_broy.inp -31.14863007616839 OK ( 2.89 sec) si8_pulay_md.inp -31.16148751725107 OK ( 11.10 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.24 sec) si8_pulay_reduce.inp -31.16058546016125 OK ( 2.82 sec) si8_pulay_restore.inp -31.16058546016087 OK ( 2.84 sec) si8_pulay_inverse.inp -31.16058546016146 OK ( 2.80 sec) si8_pulay_inv_dbcsr.inp -31.16058546015961 OK ( 3.04 sec) si8_pulay_off.inp -33.01431207828573 OK ( 2.91 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 2.90 sec) si8_pulay_mocubes.inp -31.16058546016087 OK ( 3.03 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 3.37 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.12 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 4.38 sec) si7c_broy_gapw.inp -32.76991775855252 OK ( 5.00 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205778 OK ( 6.30 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.33 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871445 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-5 (43 of 245) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-3 (53 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.22 sec) hcn_ts_r.inp 0.0841824071 OK ( 3.87 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.77 sec) hcn_ts_fix_e.inp -0.0641025113 OK ( 8.24 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.32 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.62 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.44 sec) hcn_md.inp -16.50121471893107 OK ( 5.11 sec) hcn_meta_coord.inp -16.65113632018280 OK ( 5.49 sec) hcn_meta_chaincoord.inp -16.64019903523857 OK ( 5.62 sec) hcn_meta_chaincoord_kind.inp -16.64019903523853 OK ( 5.35 sec) H2O_meta_pop.inp -17.15519750000384 OK ( 4.91 sec) H2O_meta_langevin.inp -17.16840572027930 OK ( 5.99 sec) Au13ico_mtd.inp -433.32355790138195 OK ( 9.66 sec) Au12_rmsd_AB_mtd.inp -397.79481882168938 OK ( 7.61 sec) Au12_rmsd_A_mtd.inp -397.77606915972416 OK ( 7.06 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-3 (41 of 245) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-slab (54 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 22.06 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 23.80 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 34.98 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 23.68 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 25.49 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 22.61 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 16.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-2 (32 of 245) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-pseudo (55 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 34.48 sec) Ar_2.inp -1055.79170847233763 OK ( 2.47 sec) Ar_3.inp -1055.30526447110992 OK ( 2.79 sec) Al_1_4.inp -8.27931596226326 OK ( 20.20 sec) H_sym.inp - OK ( 1.15 sec) cc1.inp -45.64761389790398 OK ( 25.39 sec) cc2.inp -46.03625569798452 OK ( 27.77 sec) C_bs.inp -11.26359819449280 OK ( 2.10 sec) C_band1.inp -45.08915810859659 OK ( 8.60 sec) C_band2.inp -45.08915810859657 OK ( 7.80 sec) C_band3.inp -45.08903830930060 OK ( 10.58 sec) ccn1.inp 12.8455 OK ( 7.61 sec) ccn2.inp 12.8456 OK ( 12.25 sec) ccn3.inp 3.7586 OK ( 3.48 sec) ccn4.inp 3.7586 OK ( 7.06 sec) cc2_lri.inp -55.63725191328981 OK ( 17.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-2 (30 of 245) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-scc (56 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258755 OK ( 15.42 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 17.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-1 (51 of 245) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-scc-2 (57 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.62 sec) si8_broy_stm.inp -30.92831595105481 OK ( 2.91 sec) si8_broy_wc.inp 1902.3465549217 OK ( 2.15 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 2.46 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 2.57 sec) si8_broy_dav_t300.inp -30.97124289400067 OK ( 3.24 sec) si8_broy_dav_t300_r.inp -31.06536104800081 OK ( 4.49 sec) si8_broy_dav_t5000_r.inp -31.15851464246187 OK ( 3.00 sec) si8_broy_dav_t300_lsd.inp -30.97300207092934 OK ( 5.78 sec) si8_broy_std_md.inp -31.06548770704131 OK ( 7.77 sec) si8_broy_dav_md.inp -31.07283550679342 OK ( 6.96 sec) si8_broy_davsparse_md.inp -31.06607603272749 OK ( 6.83 sec) si8_broy_ch.inp -30.95911274380951 OK ( 5.72 sec) mao_1.inp -34.30168601782103 OK ( 11.89 sec) mao_2.inp -34.30168601782120 OK ( 12.25 sec) mao_3.inp -34.30168601782117 OK ( 12.32 sec) mao_4.inp -16.76483187199736 OK ( 13.69 sec) mao_5.inp -17.15424637319677 OK ( 3.61 sec) local_energy.inp -34.30165995964959 OK ( 4.59 sec) local_stress.inp -31.06560242710602 OK ( 10.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-8 (40 of 245) done in 129.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 25.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-3 (53 of 245) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-3 (58 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot (59 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413101 OK ( 10.52 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554364986 OK ( 10.90 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714810887 OK ( 12.98 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607666000 OK ( 10.78 sec) G0W0_H2O_PBE_periodic.inp -17.143194694016980 OK ( 12.57 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 7.97 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390706967 OK ( 11.81 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113838318 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw (48 of 245) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-1 (60 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.99 sec) H2O-6.inp -17.14603641576940 OK ( 0.37 sec) H2-geo-1.inp -0.58531808517750 OK ( 0.51 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.69 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.58 sec) H2-geo-4.inp -1.09108573590440 OK ( 4.83 sec) H2-geo-5.inp -1.15154865141617 OK ( 13.61 sec) Cu.inp -64.51883502592329 OK ( 1.00 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.89 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.98 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.66 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.61 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 5.81 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 14.26 sec) H2O-debug-7.inp -34.01122049553672 OK ( 12.45 sec) C2H4-meta.inp -14.34735860769279 OK ( 0.90 sec) test-pdb.inp -115.77996962493077 OK ( 2.89 sec) H2O+SC.inp - OK ( 1.92 sec) spin_restraint.inp -4.63868802467092 OK ( 2.50 sec) H2O-meta_g.inp -17.16168353864566 OK ( 3.85 sec) H2O-meta_hydro.inp -77.65379785725372 OK ( 3.55 sec) H2O-7.inp -17.14737299477586 OK ( 1.58 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.34 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.25 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 1.11 sec) NO2-EFG-1.inp 0.2895206349786523E+00 OK ( 0.89 sec) H2O-8.inp -16.99998002341024 OK ( 1.25 sec) H2O-9.inp -17.16151288983609 OK ( 6.62 sec) H.inp -0.40345508311902 OK ( 0.91 sec) basis_none_1.inp -17.10569678703745 OK ( 13.05 sec) basis_none_2.inp -17.11076726662863 OK ( 10.29 sec) cell-1.inp -21.0495583581 OK ( 0.82 sec) cell-2.inp -21.0496558677 OK ( 0.80 sec) He3_multi_ddapc.inp -7.33496693624357 OK ( 1.39 sec) N.inp -9.66927782045850 OK ( 0.62 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.52 sec) h2o-otdiag.inp -17.09951347001181 OK ( 2.27 sec) h2o-diag.inp -16.10105776220370 OK ( 0.43 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.87 sec) h2o-otdiag-lsd.inp -12.43939517292093 OK ( 2.43 sec) H2O-extpot.inp -17.140002715561554 OK ( 4.92 sec) H-extpot.inp 0.367583149161544 OK ( 2.24 sec) H2O-analytic_vee.inp -17.165089831978854 OK ( 8.21 sec) H2O-read_cube.inp -17.165069594465518 OK ( 2.89 sec) 2H2O_meta_welltemp.inp -34.16302155141457 OK ( 2.58 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.10 sec) H2O-gapw.inp -17.13880431623735 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-4 (39 of 245) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-1 (61 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089174 OK ( 1.80 sec) H2O-hfx-2.inp -75.88215405089174 OK ( 1.99 sec) H2O-hfx-3.inp -75.90339016479484 OK ( 1.96 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.62 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.01 sec) H2O_pw.inp -3.7204188635 OK ( 3.85 sec) 4H2O-disk.inp -301.75610704461678 OK ( 5.74 sec) 4H2O-mix-disk-ram.inp -301.75610704461417 OK ( 5.77 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461718 OK ( 14.84 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.53 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.47 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.07 sec) H2O-hfx-atprop.inp -16.95511512921176 OK ( 2.24 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.01 sec) H2O-hfx-ls-rtp.inp -16.83980778496523 OK ( 5.01 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 5.11 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.14 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx (44 of 245) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-3 (62 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rel h2o-1.inp -75.93975427734583 OK ( 5.31 sec) h2o-2.inp -75.93978939364148 OK ( 5.55 sec) h2o-3.inp -75.94409355419357 OK ( 18.75 sec) h2o-4.inp -75.95928403992428 OK ( 20.29 sec) h2o-5.inp -75.51398967055457 OK ( 18.79 sec) Hg_rel.inp -19596.66535593990193 OK ( 37.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rel (49 of 245) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-3 (63 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 41.85 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 39.71 sec) w512_pint_nose.inp 9.5780711530209430 OK ( 1.71 sec) w512_pint_gle.inp -3.5646497002021733 OK ( 3.64 sec) w512_pint_pile.inp 3.1079980573533517 OK ( 4.75 sec) w512_pint_piglet.inp 218.99114652708786 OK ( 32.23 sec) w512_pint_qtb_fp0.inp 3.1097152626534599 OK ( 5.84 sec) w512_pint_qtb_fp1.inp 3.1102704018036622 OK ( 5.88 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052006 OK ( 6.38 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.51 sec) he32_density.inp -2.1415575929544179E-005 OK ( 5.99 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.96 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.31 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 25.75 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 23.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Pimd/regtest-2 (28 of 245) done in 259.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-opt (64 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.27 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.17 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.21 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.47 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.21 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.34 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.51 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.47 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.10 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.35 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.37 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.98 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.00 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.98 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.93 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.28 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.21 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.35 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.36 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.51 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.66 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.69 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.13 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.31 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.29 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.44 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.38 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.52 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.69 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.65 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.73 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.81 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.54 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.50 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.97 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.10 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.47 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.09 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.22 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.08 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.28 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.01 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.87 sec) UO2-4x4x4-core-shell-debug.inp 0.0000138261 OK ( 2.11 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.06 sec) UO2-4x4x4-autofit.inp -948.240950200188763 OK ( 1.27 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.34 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.19 sec) UO2-2x2x2-coord-1.inp -77.461096471996427 OK ( 0.19 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996456 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-7-1 (46 of 245) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-block (65 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 20.93 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 22.34 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 26.18 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 32.66 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 29.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mom-2 (47 of 245) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ls-rtp (66 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.26 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 8.78 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 8.10 sec) h2o_pint_qs_nose_restart.inp -17.129536882845038 OK ( 8.28 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.14 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.14 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.15 sec) he32_only.inp -2.1415575929544179E-005 OK ( 42.79 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 46.67 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 42.51 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 44.19 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 44.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Pimd/regtest-1 (27 of 245) done in 281.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest-force-mixing (67 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083860361 OK ( 9.02 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083450442 OK ( 27.12 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.95 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.83 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 27.16 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257212 OK ( 35.33 sec) O2-triplett-ADMMS.inp -31.21968910674105 OK ( 7.34 sec) H2O-ADMMS-OPTX.inp -16.85655784132829 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-qps (50 of 245) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-xc (68 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 19.53 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 17.37 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 19.32 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 19.79 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-slab (54 of 245) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-wfn-fitting (69 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-1 c_1.inp -45.10384660417795 OK ( 8.16 sec) c_2.inp -45.68042106170803 OK ( 16.05 sec) c_3.inp -45.66762356228012 OK ( 10.10 sec) c_4.inp -45.66762356228008 OK ( 9.41 sec) c_5.inp -46.02680478900355 OK ( 6.01 sec) c_6.inp -45.65758013574598 OK ( 5.83 sec) c_gapw.inp -302.06260708400998 OK ( 12.01 sec) c_gapwxc.inp -45.66746891705021 OK ( 10.71 sec) cn_1.inp -49.27303752714607 OK ( 13.26 sec) c_dos.inp -45.65699752126763 OK ( 35.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kp-1 (52 of 245) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt (70 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.42 sec) C2H4.inp -13.40449179372097 OK ( 1.91 sec) He2_ddapc_constraint.inp -5.12409717641058 OK ( 2.19 sec) He2_ddapc_constraint-2.inp -45.93905767626022 OK ( 2.06 sec) He2_ddapc_constraint-3.inp -6.83736408107147 OK ( 2.79 sec) He2_none.inp -5.14307655580283 OK ( 1.11 sec) He2_none_full_all.inp -5.14633419449013 OK ( 2.56 sec) He2_none_full_single.inp -5.14635296460529 OK ( 2.39 sec) He2_none_full_inverse.inp -5.14635321510509 OK ( 2.51 sec) He2_lumos.inp - OK ( 6.79 sec) H2O-geo-ot-evals.inp -16.79779859561374 OK ( 1.11 sec) H2O-geo-ot-mols.inp -33.56384349081980 OK ( 2.29 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 4.11 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 3.29 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.77 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 4.69 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 4.97 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 3.99 sec) sic_ddapc_rt.inp -13.49756230182161 OK ( 1.27 sec) He2_ddapc_constraint-4.inp -5.11306984458323 OK ( 2.49 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.34 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.63 sec) sic_energy.inp -16.68885651350377 OK ( 0.55 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.24 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.19 sec) He_a_xz.inp -2.79892418663782 OK ( 0.23 sec) He_a_yz.inp -2.79892418663782 OK ( 0.19 sec) He_a_xy.inp -2.79892418663782 OK ( 0.24 sec) He_a_x.inp -2.79892988624903 OK ( 0.28 sec) He_a_y.inp -2.79892988624903 OK ( 0.28 sec) He_a_z.inp -2.79892988624903 OK ( 0.28 sec) H2O-geo-dos-1.inp -17.11090886164506 OK ( 3.09 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot (59 of 245) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-stda (71 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.66 sec) H+.TI.inp 0.01842623370778 OK ( 0.78 sec) He2H-.inp -0.64219584509871 OK ( 0.47 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.47 sec) He2H-bloechl-md.inp -0.53855807719401 OK ( 0.98 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.52 sec) H2O-bloechl.inp -17.15579833538239 OK ( 2.84 sec) H2O-bloechl-Spl.inp -17.15578542659985 OK ( 3.04 sec) H2O-bloechl-restraint.inp -17.14839328274721 OK ( 3.40 sec) CN.inp 0.751382 OK ( 0.53 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.16 sec) 2H2O_bsse.inp -0.000221 OK ( 1.42 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.06 sec) 3H2O_bsse.inp -1.271091 OK ( 2.97 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.65 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.40 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.97 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.74 sec) H2O-ref-1.inp -17.14023455321825 OK ( 1.00 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.76 sec) H2O-ata.inp -17.14619644954590 OK ( 0.85 sec) CN-lowdin.inp 1.000000 OK ( 0.53 sec) H-ROKS.inp -0.47437344090953 OK ( 0.71 sec) N-ROKS.inp -9.72861898224371 OK ( 0.89 sec) O2-ROKS.inp -31.86289250210088 OK ( 2.83 sec) H+solv1.inp -0.10460403923649 OK ( 2.20 sec) H2O-solv.inp -14.76967241572262 OK ( 2.35 sec) H2O-solv2.inp -14.76967241572262 OK ( 2.19 sec) H2O-xc_none.inp -13.34544335665428 OK ( 1.41 sec) dynamics.inp -15.53408184175052 OK ( 0.43 sec) CH3OH.inp - OK ( 0.53 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.99 sec) rsgrid-dist-3.inp -16.47649111001172 OK ( 1.99 sec) dynamics-2.inp -17.19699427513457 OK ( 2.72 sec) ghost_overlap.inp -17.10554013166121 OK ( 2.02 sec) ghost_overlap_vdw.inp -17.10561530236847 OK ( 1.96 sec) NO2-mulliken.inp 1.000000 OK ( 2.01 sec) NO2-lowdin.inp 1.000000 OK ( 2.16 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.75 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 6.70 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 13.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-3 (58 of 245) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-libxc (72 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.74 sec) NO2_lsd.inp -41.80953286582599 OK ( 2.17 sec) Ar-2.inp -21.04944232945006 OK ( 0.73 sec) Ar-3.inp -21.04610871679238 OK ( 0.46 sec) H2O_tddfpt.inp - OK ( 2.93 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 6.30 sec) Ar-4.inp -21.02354170107187 OK ( 1.27 sec) Ar-5.inp -20.99356122928000 OK ( 0.64 sec) pyridine.inp -57.88808977114641 OK ( 1.56 sec) Ar-12.inp -20.98454527375586 OK ( 0.18 sec) Ar-6.inp -63.10192148105190 OK ( 0.44 sec) Ar-7.inp -63.10192148105185 OK ( 0.44 sec) Ar-8.inp -63.10192148105187 OK ( 0.44 sec) Ar-9.inp -63.29915444324065 OK ( 0.70 sec) Ar-10.inp -63.29916456439324 OK ( 0.67 sec) Ar-11.inp -63.29916456439324 OK ( 0.58 sec) Ar-13.inp -21.19887771998748 OK ( 1.68 sec) K2.inp -0.37652979291129 OK ( 1.27 sec) H2.inp -1.06345574964568 OK ( 0.33 sec) H2O-geoopt.inp -17.15265558923488 OK ( 1.71 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.62 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.56 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.53 sec) H2-inpp.inp - OK ( 0.40 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.47 sec) core_pp_1.inp -17.06757316657722 OK ( 0.32 sec) core_pp_2.inp -16.52445511125475 OK ( 0.49 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.54 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.35 sec) H2O-none.inp -17.64549062021284 OK ( 0.25 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.23 sec) h4.t1.inp -2.09271001057167 OK ( 0.37 sec) h4.t2.inp -1.16908577342979 OK ( 0.47 sec) h4.t3.inp -2.02728809228231 OK ( 0.47 sec) h4.t4.inp 2.20545334176726 OK ( 0.47 sec) h4.t5.inp -2.09271001057167 OK ( 0.35 sec) h2.t1.inp -1.13667556231480 OK ( 4.89 sec) h2.t2.inp -1.13667556231480 OK ( 4.19 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 20.14 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.82 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.84 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.84 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.78 sec) Ne_debug.inp -34.33457110273915 OK ( 2.48 sec) ghost_md.inp 0.00000000000000 OK ( 2.70 sec) hf.inp -19.51410572434982 OK ( 0.27 sec) He_PBE.inp -1.14398524502663 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-1 (60 of 245) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-2 (73 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.77 sec) base2.inp -4.08611630192434 OK ( 3.15 sec) base3.inp -4.08519715577319 OK ( 7.12 sec) str1.inp -4.08612900850098 OK ( 8.53 sec) str2.inp -32.67544573650540 OK ( 50.44 sec) str3.inp -4.08521550626913 OK ( 46.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-scc-2 (57 of 245) done in 119.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.19 sec) wfn_mix_1.inp -16.04727317022347 OK ( 1.66 sec) wfn_mix_2.inp -17.19408422718463 OK ( 8.60 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.82 sec) wfn_mix_loc-1.inp -16.86459883779200 OK ( 2.88 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.26 sec) wfn_mix_loc_mark-1.inp -16.75084004876607 OK ( 2.17 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.54 sec) H2O-delta-01.inp -16.81088193411192 OK ( 9.80 sec) H2O-delta-02.inp -17.17819891050783 OK ( 4.73 sec) H2O-delta-03.inp -16.81088185881393 OK ( 9.92 sec) H2O-delta-04.inp -17.17819854564469 OK ( 4.80 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.77 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-3 (62 of 245) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-2 (75 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-1 (74 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.25 sec) ch2o-2.inp -5.75087368892706 OK ( 0.13 sec) ch2o-3.inp -5.75463060809440 OK ( 0.38 sec) H+.inp 0.23499952945092 OK ( 0.82 sec) ch2o-4.inp -5.75087369849491 OK ( 0.30 sec) ch2o-5.inp -5.75463063389098 OK ( 1.04 sec) ch2o.inp -5.75087391751536 OK ( 0.09 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754637 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134777 OK ( 2.44 sec) h2o-2.inp -130.54671457542986 OK ( 1.98 sec) h2o-3.inp -130.53135445145844 OK ( 2.82 sec) h2o-4.inp -130.55701202522681 OK ( 3.61 sec) h2o.inp -130.41378131485672 OK ( 1.24 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.55 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.15 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.14 sec) h2o-5.inp -130.55701160134777 OK ( 2.63 sec) test-lsd.inp -5.75878702495212 OK ( 0.70 sec) fa_atprop.inp -5.75463073188988 OK ( 0.24 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129313 OK ( 8.66 sec) h2o_md.inp -130.43511524968486 OK ( 5.25 sec) h2o_emd.inp -4.06522754234820 OK ( 1.93 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.76 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.73 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.80 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.64 sec) h2o_disp1.inp -130.41378131485672 OK ( 1.69 sec) h2o_disp2.inp -130.75835613183946 OK ( 1.50 sec) h2o_disp3.inp -130.76542984866680 OK ( 8.41 sec) h2o-6.inp -131.25337252595835 OK ( 7.34 sec) h2o-7.inp -131.26536755467666 OK ( 9.90 sec) h2o-atprop1.inp -130.77763634728410 OK ( 10.94 sec) h2o-atprop2.inp -131.68099550861825 OK ( 11.09 sec) h2o-atprop3.inp -131.33465894123006 OK ( 7.86 sec) c_kp1.inp -13.76936383448729 OK ( 8.16 sec) c_kp2.inp -13.76786043591556 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-scc (56 of 245) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-12 (76 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863475 OK ( 5.29 sec) argon06.inp -85.15930663357966 OK ( 2.83 sec) argon07.inp -84.99398235205159 OK ( 6.57 sec) argon08.inp -85.02799062154800 OK ( 6.52 sec) argon09.inp -85.03363749232176 OK ( 3.75 sec) argon10.inp -85.03362446785529 OK ( 4.01 sec) argon11.inp -84.67837136853500 OK ( 7.16 sec) argon12.inp -84.67843111943682 OK ( 9.79 sec) argon13.inp -84.82012294954637 OK ( 5.56 sec) argon14.inp -84.69943317947254 OK ( 3.44 sec) argon-beef.inp -42.46387625350552 OK ( 10.56 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.39 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.01 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.99 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-3 (63 of 245) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lvlshift (77 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.94 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.77 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 4.55 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 4.29 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.88 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.96 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.21 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.80 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.91 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.89 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 4.62 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt (70 of 245) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.33 sec) geo_opt_cg_2pnt.inp -35.282422123859675 OK ( 0.33 sec) geo_opt_cg_fit.inp -35.282422125840029 OK ( 0.97 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 0.96 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.26 sec) cell_opt_direct_bfgs.inp -35.644084205321533 OK ( 0.70 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340739 OK ( 0.94 sec) cell_opt_direct_cg_gold.inp -35.644084195147009 OK ( 2.83 sec) cell_opt_direct_lbfgs.inp -35.644084204162937 OK ( 0.46 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653784 OK ( 2.80 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151272686 OK ( 1.66 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939144 OK ( 4.77 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084196696980 OK ( 3.26 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084186297114 OK ( 1.23 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.44 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242015 OK ( 0.55 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 1.33 sec) cs_geo_opt_cg_gold.inp -34.165775835825727 OK ( 1.26 sec) cs_geo_opt_lbfgs.inp -34.165775670048347 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233462 OK ( 0.66 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048984 OK ( 0.75 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869389789 OK ( 3.21 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212114 OK ( 0.37 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 1.48 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701487404 OK ( 1.13 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859428385 OK ( 2.16 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864361442 OK ( 1.62 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395816605353 OK ( 0.88 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266412 OK ( 0.33 sec) cell_sym_cubic.inp -129.122479137862655 OK ( 2.41 sec) cell_sym_hexagonal.inp -129.052065328043142 OK ( 2.85 sec) cell_sym_monoclinic.inp -129.286370297811317 OK ( 2.87 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702817811 OK ( 2.50 sec) cell_sym_none.inp -129.286370317674567 OK ( 2.46 sec) cell_sym_orthorhombic.inp -129.286369452677263 OK ( 2.47 sec) cell_sym_rhombohedral.inp -129.034371050821989 OK ( 2.02 sec) cell_sym_tetragonal_ab.inp -129.236924421221516 OK ( 2.57 sec) cell_sym_tetragonal_ac.inp -129.221951283530103 OK ( 2.46 sec) cell_sym_tetragonal_bc.inp -129.123186086826877 OK ( 2.31 sec) cell_sym_tetragonal.inp -129.236924459059111 OK ( 2.12 sec) cell_sym_triclinic.inp -129.286370342211058 OK ( 2.61 sec) cell_opt_constraint_none.inp -1210.562919201882778 OK ( 1.02 sec) cell_opt_constraint_xy.inp -1210.460826328526309 OK ( 1.51 sec) cell_opt_constraint_z.inp -1210.524637046935595 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-opt (64 of 245) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-plus_u (78 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-3 (79 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 12.88 sec) H2-block-02.inp -5.92585104414315 OK ( 11.63 sec) H2-block-03.inp -5.92585104414315 OK ( 12.14 sec) H2-block-04.inp -5.92585104414315 OK ( 13.31 sec) H2-block-05.inp -6.05772455347402 OK ( 3.63 sec) H2-block-06.inp -5.79943194406138 OK ( 25.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-block (65 of 245) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-4 (80 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673130 OK ( 39.68 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 29.18 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 15.51 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 17.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-1 (61 of 245) done in 104.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228222 OK ( 16.17 sec) C-HF-q4-semi.inp 7.4532331082 OK ( 12.48 sec) C-rsPBE-q4-semi.inp 7.3738759684 OK ( 13.18 sec) C-rsPBE-q4-num.inp 7.3738759200 OK ( 4.19 sec) C-rsPBE-q4-num-herm.inp 7.3738759560 OK ( 3.50 sec) H-B3LYP-q1.inp 2.5428631081 OK ( 14.32 sec) O-B97-q6.inp 30.4819188019 OK ( 12.59 sec) O-PBE0-q6.inp 2055.4451503201 OK ( 26.41 sec) O_KG.inp 0.9385716530E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.34 sec) C_nlcc_3.inp 21.5215086255 OK ( 6.35 sec) C_nlcc_4.inp 1463.9192971860 OK ( 35.76 sec) upf1.inp -5.352864657647 OK ( 0.79 sec) upf2.inp -5.363886120382 OK ( 0.67 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.29 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.30 sec) C_grb.inp -5.360945665362 OK ( 0.47 sec) Li_NLCC.inp 0.5527955347 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-pseudo (55 of 245) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw-ic-model (82 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-1 (81 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/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 ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.02 sec) 1H2_PBE.inp -1.15888443194966 OK ( 13.12 sec) 3H2_PBE.inp -0.79527067237464 OK ( 22.11 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 14.08 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 23.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-xc (68 of 245) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-md (83 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072628 OK ( 13.13 sec) CH3-PBE0.inp -7.36936246289278 OK ( 8.51 sec) CH3-PBE0_TC.inp -7.35880126708418 OK ( 22.49 sec) CH4-HSE06.inp -8.07752172778370 OK ( 8.91 sec) CH4-PBE0.inp -8.07859057522362 OK ( 6.33 sec) CH4-PBE0_TC.inp -8.06493647353889 OK ( 14.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-wfn-fitting (69 of 245) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-1 (84 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.24 sec) IC_wavefunction_update.inp -2.50 OK ( 13.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw-ic-model (82 of 245) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-mp2 (85 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055447 OK ( 4.10 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 2.92 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.68 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.76 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.35 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.65 sec) H2O-ls-emd-scf-restart.inp -17.08906866055448 OK ( 0.94 sec) H2O-ls-emd-mcweeny.inp -17.08906866055451 OK ( 3.33 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336019 OK ( 1.16 sec) emd-KG.inp -18.11820168793887 OK ( 2.20 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.93 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.64 sec) H2O-ls-emd-mixing.inp -17.08894042535837 OK ( 6.24 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 64.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ls-rtp (66 of 245) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-2 (86 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.16 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 13.56 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 3.30 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.20 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.21 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 2.78 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 5.73 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.01 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.92 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.02 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.76 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.58 sec) water_xTB.inp 0.185374E+00 OK ( 9.40 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 10.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-tddfpt-stda (71 of 245) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nonortho (87 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 83.85 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 17.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest-force-mixing (67 of 245) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-4 (88 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 5.01 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.51 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.24 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473406 OK ( 6.02 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 3.63 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997490 OK ( 3.87 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 5.64 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 2.07 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 33.04 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 16.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-libxc (72 of 245) done in 86.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.09 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.31 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.13 sec) water_massive.inp -0.643671130284E+01 OK ( 1.03 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.41 sec) acn-3.inp - OK ( 0.96 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.13 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.76 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.47 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.74 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 ( 1.03 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.31 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.27 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.34 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.48 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.48 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.32 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.33 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.43 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.48 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.49 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.23 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.17 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.36 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.78 sec) mfi_geo2.inp 0.0119785072 OK ( 1.35 sec) mfi_geo3.inp 0.0000039863 OK ( 1.93 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.97 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.97 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.94 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.87 sec) argon_opt_cell.inp -0.1961397918 OK ( 6.64 sec) argon_opt_cell_ks.inp -0.1951755486 OK ( 4.09 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.83 sec) Si_tersoff.inp -4.9278652447 OK ( 1.45 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.54 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.54 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 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 ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-12 (76 of 245) done in 62.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271739 OK ( 0.31 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.81 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 0.65 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.90 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.76 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.68 sec) H2O-qmmm-gauss-6.inp -16.78375982392696 OK ( 0.55 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.69 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.72 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.58 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.56 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.13 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 0.78 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.68 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.32 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.25 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.79 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.45 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.42 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.52 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.40 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 14.56 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 19.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-1 (74 of 245) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-7-2 (90 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest (89 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 14.26 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 14.39 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272541 OK ( 14.38 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187315 OK ( 14.11 sec) si8_lsd_broy_stm.inp -30.92831595105481 OK ( 5.06 sec) si8_lsd_broy_wc_ene.inp 1440.4657845400 OK ( 4.17 sec) si8_lsd_broy_wc.inp 2032.3804962584 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-2 (75 of 245) done in 74.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-1 Ac.inp -24338.791030113971 OK ( 0.08 sec) Ag.inp -5315.691187428843 OK ( 0.42 sec) Al.inp -242.815232497790 OK ( 0.24 sec) Am.inp -30427.792798441547 OK ( 0.53 sec) Ar.inp -526.694446799819 OK ( 0.23 sec) As.inp -2260.822276847671 OK ( 0.36 sec) At.inp -21838.167125322649 OK ( 0.06 sec) Au.inp -19017.203789897976 OK ( 0.14 sec) Ba.inp -8135.267022793070 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252268 OK ( 0.54 sec) B.inp -24.642996122822 OK ( 0.26 sec) Bk.inp -29092.102935137107 OK ( 0.24 sec) Br.inp -2573.230344502086 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522530 OK ( 0.03 sec) Ce.inp -7580.953295739576 OK ( 0.20 sec) Cf.inp -32945.088998310530 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.26 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504855062 OK ( 0.10 sec) Co.inp -1380.064008932945 OK ( 0.20 sec) Cr.inp -1048.280115347598 OK ( 0.22 sec) Cs.inp -7783.852858866930 OK ( 0.35 sec) Cu.inp -1660.947580362263 OK ( 0.34 sec) Dy.inp -12424.359254432286 OK ( 0.32 sec) Er.inp -13365.376348109568 OK ( 0.22 sec) Es.inp -28975.418149042973 OK ( 0.02 sec) Eu.inp -11038.900942216145 OK ( 0.30 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344735 OK ( 0.25 sec) Fr.inp -24256.533496929977 OK ( 0.26 sec) Ga.inp -141.305136524844 OK ( 0.07 sec) Gd.inp -10382.687670791556 OK ( 0.16 sec) Ge.inp -2076.605271023550 OK ( 0.42 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.17 sec) Hg.inp -18489.969415112184 OK ( 0.53 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656408 OK ( 0.27 sec) I.inp -6277.337937891356 OK ( 0.02 sec) In.inp -5742.002592064525 OK ( 0.38 sec) Ir.inp -16809.392853649300 OK ( 0.37 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503379 OK ( 0.07 sec) La.inp -8907.178393448068 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558718 OK ( 0.12 sec) Lu.inp -13847.754838320003 OK ( 0.11 sec) Md.inp -32034.920390459109 OK ( 0.16 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 ( 0.57 sec) Nb.inp -3788.706944734589 OK ( 0.18 sec) Nd.inp -9285.360557295486 OK ( 0.53 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129010 OK ( 0.36 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846970 OK ( 0.10 sec) Np.inp -26324.227023421874 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778864 OK ( 0.18 sec) Pa.inp -25009.637645804327 OK ( 0.19 sec) Pb.inp -19523.620036653570 OK ( 0.40 sec) Pd.inp -4937.941493761922 OK ( 0.41 sec) P.inp -341.025422074613 OK ( 0.71 sec) Pm.inp -9651.249736044885 OK ( 0.26 sec) Po.inp -20670.502303047535 OK ( 0.23 sec) Pr.inp -8895.969300207924 OK ( 0.19 sec) Pt.inp -16995.855824396454 OK ( 0.18 sec) Pu.inp -27028.459891878894 OK ( 0.47 sec) Ra.inp -14723.104398983791 OK ( 0.12 sec) Rb.inp -2936.319637163678 OK ( 0.52 sec) Re.inp -15779.783125021446 OK ( 0.10 sec) Rh.inp -4682.991529519679 OK ( 0.06 sec) Rn.inp -21819.776384259436 OK ( 0.48 sec) Ru.inp -4438.882360361497 OK ( 0.23 sec) Sb.inp -6310.230407621440 OK ( 0.21 sec) Sc.inp -758.665287388327 OK ( 0.16 sec) Se.inp -2401.120959563857 OK ( 0.25 sec) Si.inp -289.360567005379 OK ( 0.23 sec) S.inp -398.093297681922 OK ( 0.22 sec) Sm.inp -10038.122558654828 OK ( 0.39 sec) Sn.inp -6019.814831869672 OK ( 0.22 sec) Sr.inp -3129.388218546492 OK ( 0.18 sec) Ta.inp -14795.474901677409 OK ( 0.25 sec) Tb.inp -11229.649115708371 OK ( 0.14 sec) Tc.inp -4206.714144398883 OK ( 0.10 sec) Te.inp -6614.277191170436 OK ( 0.31 sec) Th.inp -24362.665311389974 OK ( 0.38 sec) Ti.inp -849.069869775764 OK ( 0.28 sec) Tl.inp -18964.980392422698 OK ( 0.13 sec) Tm.inp -12943.673231341250 OK ( 0.37 sec) U.inp -25598.130377186073 OK ( 0.64 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218419 OK ( 0.26 sec) Xe.inp -5307.534782330835 OK ( 0.18 sec) Yb.inp -13395.794054369198 OK ( 0.14 sec) Y.inp -3333.557345854169 OK ( 0.10 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697579 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-1 (81 of 245) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-4 (93 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-periodic (92 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-uks-1 (91 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886949 OK ( 30.47 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 34.19 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 18.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-2 (73 of 245) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw (94 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133893 OK ( 1.69 sec) H2O-rks-otcg.inp 0.00810424612281 OK ( 2.36 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.96 sec) H2O-uks-otcg.inp 0.00708256763319 OK ( 3.55 sec) H2O-rks-diag-mulliken.inp 0.04016461184324 OK ( 1.97 sec) H2O-rks-otcg-mulliken.inp 0.04016161495918 OK ( 3.04 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.13 sec) H2O-uks-otcg-mulliken.inp 0.04340807278406 OK ( 3.17 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.90 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.23 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.24 sec) H2O-uks-otcg-lowdin.inp 0.03279099850571 OK ( 1.39 sec) H2O-rks-u_ramping.inp 0.04016157928364 OK ( 5.75 sec) H2O-uks-u_ramping.inp 0.04016672582402 OK ( 9.36 sec) H2O-rks-u_ramping_reset.inp 0.04016030391010 OK ( 8.07 sec) H2O-uks-u_ramping_reset.inp 0.04016518529179 OK ( 13.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-plus_u (78 of 245) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-6 (95 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.28 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824592 OK ( 4.33 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540837 OK ( 4.33 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824592 OK ( 3.66 sec) MD-1.inp -8.09070010110666 OK ( 17.28 sec) MD-2_OT.inp -8.08815690727659 OK ( 17.31 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 15.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-4 (80 of 245) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-1 (96 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.88 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.52 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 10.36 sec) c2h2-gpw-off.inp 0.261219 OK ( 11.02 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.18 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.89 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 10.25 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lvlshift (77 of 245) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-2-2 (97 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653748 OK ( 12.58 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 18.23 sec) almo-md-no-aspc.inp -136.473484271103189 OK ( 6.40 sec) xalmo-scf-md.inp -136.705599282831770 OK ( 12.26 sec) almo-md.inp -136.622582483465891 OK ( 6.92 sec) almo-md-wannier.inp -136.473478972490227 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-md (83 of 245) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.18 sec) H2_pao_exp.inp -1.160920889690757 OK ( 11.45 sec) H2_pao_fock.inp -1.160920879044135 OK ( 10.22 sec) H2_pao_rotinv.inp -1.160920882471603 OK ( 3.37 sec) H2_pao_gth.inp -1.160920853940448 OK ( 6.30 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.20 sec) H2_pao_exp_checkgrad.inp - OK ( 1.77 sec) H2_pao_fock_checkgrad.inp - OK ( 2.90 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.93 sec) H2_pao_gth_checkgrad.inp - OK ( 5.57 sec) H2_pao_fock_checkforces.inp - OK ( 3.72 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.67 sec) H2O_hybrid_ML.inp -17.187378917507463 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-1 (84 of 245) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-1 (98 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-1 (99 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nonortho graphite.inp -0.192814784400E+02 OK ( 1.14 sec) graphite2.inp -0.192700098677E+02 OK ( 1.30 sec) graphite3.inp -0.192814784343E+02 OK ( 1.22 sec) graphite-stm.inp - OK ( 10.04 sec) graphite-lumo.inp -15.517030 OK ( 2.78 sec) graph_b111.inp 2.15955388E+01 OK ( 15.02 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 20.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nonortho (87 of 245) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-4 (100 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 20.55 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 18.11 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.69 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 12.17 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 40.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-3 (79 of 245) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kind (101 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712718 OK ( 11.31 sec) RI_MP2_H2O_MME.inp -17.054236987683790 OK ( 4.03 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834599 OK ( 8.97 sec) RI_MP2_CH3.inp -7.284101370683141 OK ( 6.42 sec) opt_basis_O_ext_init.inp -0.09704622634309 OK ( 8.83 sec) opt_basis_O_auto_gen.inp -0.09700205501810 OK ( 10.73 sec) opt_basis_O_num_func.inp -0.09706599941670 OK ( 8.59 sec) RI_MP2_CH3_auto.inp -7.284024028956113 OK ( 6.23 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-mp2 (85 of 245) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-polar (102 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.16 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.31 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.45 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839822 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.29 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055735 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.57 sec) UO2-switch2binary_restart-1.inp -77.426302152734962 OK ( 0.44 sec) UO2-switch2binary_restart-2.inp -77.379440574248136 OK ( 0.44 sec) UO2-switch2binary_restart-3.inp -77.372160495539987 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.04 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.18 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232667 OK ( 0.30 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309727 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722217 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.77 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101404 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.48 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.86 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 3.44 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.25 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089837 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972980 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232624 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377396 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499288 OK ( 0.37 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070751 OK ( 0.44 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069813 OK ( 0.24 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070893 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845156 OK ( 0.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851125 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854876 OK ( 0.25 sec) UO2-4x4x4-fixd.inp -619.588154772229586 OK ( 0.77 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.25 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.25 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.64 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-7-2 (90 of 245) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-5 (103 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-4 CO.inp -111.98853660284669 OK ( 0.80 sec) CO_xastpxfh.inp -92.34078808086255 OK ( 2.03 sec) CO_xastpxfh_locall.inp -92.76703520816078 OK ( 2.69 sec) CO_xastpxfh_150Ry.inp -92.84739365620345 OK ( 3.50 sec) CO_xastpxfh_pdos.inp -92.34078808086252 OK ( 2.63 sec) H2O_gpw.inp -17.10774257571103 OK ( 3.50 sec) Ne-BP.inp -128.04346037104045 OK ( 3.04 sec) H2O_gpw_full_gapw.inp -17.10774257571095 OK ( 3.37 sec) H2O_Onopaw.inp -17.10774257571073 OK ( 3.39 sec) H2O_allnopaw.inp -16.14000416612084 OK ( 12.17 sec) H2O_Hnopaw_pp.inp -14.67461511721909 OK ( 0.38 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.56 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.67 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.70 sec) H2O_Onopaw_gop.inp -17.10699808931047 OK ( 2.68 sec) Fe.inp -1169.32261586004029 OK ( 0.81 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 4.32 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 7.04 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-4 (88 of 245) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-1 (104 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 0.70 sec) H2O-gapw-all.inp -75.88129901176885 OK ( 0.81 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.43 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.41 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.42 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.57 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.52 sec) HF_gapw_all_LB.inp -98.78814781393720 OK ( 0.83 sec) OF_gapw_all_lsd_LB.inp -174.10093735008547 OK ( 2.44 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.46 sec) He2-all.inp -5.00398521082516 OK ( 0.75 sec) He2-all-md.inp -5.02915069972344 OK ( 3.44 sec) H2O-gapw-gth-pvh.inp -17.16034506414225 OK ( 0.79 sec) H2O-gapw-all_noortho.inp -75.88145710711674 OK ( 1.62 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.62 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.64 sec) Be_GAPW.inp -14.78558413889890 OK ( 0.47 sec) Na_atom.inp -154.80563563672646 OK ( 2.84 sec) h2o_dist.inp -17.10541211310299 OK ( 2.39 sec) H2S-gapw-gop.inp -11.25667348915576 OK ( 1.46 sec) H2S-gapw-ot.inp -11.03318649902916 OK ( 0.64 sec) H2S-gapw-gop-ot.inp -11.25777225793769 OK ( 1.67 sec) xrd.inp - OK ( 1.38 sec) HF_gapw_TPSS.inp -100.48458714819107 OK ( 18.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw (94 of 245) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.07 sec) CH4-PBE0_TC.inp -7.94392207396072 OK ( 5.98 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 6.57 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 10.76 sec) CH4-PBE0_TC_LRC.inp -7.96099821194765 OK ( 7.48 sec) farming-1.inp - OK ( 11.22 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853338 OK ( 1.53 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 10.09 sec) wB97X-V.inp -1.11098988553660 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-4 (93 of 245) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-1 (106 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-2 (105 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501115 OK ( 2.64 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 3.13 sec) H2O-coul-0.inp -76.02314790926955 OK ( 1.97 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 4.67 sec) CH3-trunc-auto.inp -39.13005530521971 OK ( 3.01 sec) CH3-trunc-1.inp -39.36116309758003 OK ( 4.03 sec) CH3-trunc-auto-md.inp -0.387264302095E+02 OK ( 7.94 sec) CH3-coul-0.inp -39.39910229688938 OK ( 3.94 sec) h2o-respa.inp -76.02310918726110 OK ( 19.04 sec) h2o-respa_restart.inp -76.02267217092387 OK ( 13.16 sec) H2O-id-auto.inp -88.00800458674927 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-periodic (92 of 245) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-4 (107 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.12 sec) O2-UKS-NMR-2.inp 0.681848E+03 OK ( 5.56 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.32 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.49 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 5.89 sec) O2-UKS-NMR-6.inp 0.681848E+03 OK ( 5.52 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.78 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 5.92 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 5.30 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 5.59 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 6.06 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-uks-1 (91 of 245) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-4 (108 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992174 OK ( 3.68 sec) almo-no-deloc.inp -137.557304848837788 OK ( 3.48 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 6.13 sec) s-almo-no-deloc-odd-ne.inp -115.255611348790481 OK ( 5.96 sec) FH-chain.inp -98.108319996672193 OK ( 5.01 sec) ion-pair.inp -115.006279649267896 OK ( 42.44 sec) LiF.inp -127.539319485644398 OK ( 10.26 sec) zero-electron-frag.inp -98.728605260047331 OK ( 6.73 sec) matrix-iterate.inp -127.379124535900814 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-2 (86 of 245) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-3 (109 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.24 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.14 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.29 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.17 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.73 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.31 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.12 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.39 sec) no-gapw-4.inp 0.329468E+03 OK ( 3.43 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.57 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.09 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.17 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.34 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.61 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.13 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.87 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.39 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.04 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.24 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.53 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.04 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-6 (95 of 245) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-2 (110 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.45 sec) mol.inp -0.713831957463E+02 OK ( 19.79 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.21 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.19 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.08 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.22 sec) water_3_full.inp -12.8190719912 OK ( 0.69 sec) water_3_full_num.inp -12.8190719693 OK ( 0.66 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.74 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.44 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.54 sec) zwitt.inp -0.336338875788E+02 OK ( 3.53 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.16 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.33 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.89 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest (89 of 245) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-3 (111 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.03 sec) H2O-print.inp -17.13993164015303 OK ( 2.87 sec) H2O-OT-1.inp -17.13993288492840 OK ( 1.30 sec) H2O-OT-2.inp -17.13993271168263 OK ( 1.04 sec) H2O-OT-3.inp -17.14010565282612 OK ( 4.17 sec) H2O-OT-4.inp -17.13983663781186 OK ( 0.76 sec) H2O-OT-5.inp -17.14028119979584 OK ( 0.46 sec) H2O-OT-6.inp -17.14023441029537 OK ( 2.08 sec) H2-1.inp -0.81434928939886 OK ( 1.84 sec) H2-2.inp -0.80551808334119 OK ( 1.37 sec) H2-3.inp -0.81893458480537 OK ( 1.62 sec) Ar-14.inp -20.95260103651541 OK ( 0.27 sec) Ar-15.inp -20.94915328744440 OK ( 0.39 sec) Ar-16.inp -20.95260103651541 OK ( 0.29 sec) Ar-17.inp -20.94915310647809 OK ( 0.34 sec) Ar-18.inp -20.95260103651541 OK ( 0.29 sec) Ar-19.inp -20.94915329488925 OK ( 0.38 sec) Ar-20.inp -20.95260103651541 OK ( 0.24 sec) Ar-21.inp -20.94915329581158 OK ( 0.34 sec) H2O-7.inp -16.61131961071497 OK ( 0.47 sec) H2O-8.inp -16.81098264028681 OK ( 1.41 sec) H2O-9.inp -16.81101028499615 OK ( 0.89 sec) H2O-10.inp -16.81101154767017 OK ( 0.88 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 1.98 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 1.50 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.21 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.12 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.08 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.06 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.08 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.50 sec) H2O-broyden-2.inp -17.16049548007319 OK ( 2.52 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 1.93 sec) H2O-magnetic.inp 0.00000000 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-1 (96 of 245) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488244900 OK ( 2.42 sec) ZrF2-PM6.inp -986.05934590960692 OK ( 0.56 sec) Hg_cat.inp -17.60873200000000 OK ( 0.10 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.16 sec) FeC.inp -545.05816363206429 OK ( 0.15 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.13 sec) FeH_8cat.inp -46.77363824958226 OK ( 0.14 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 2.45 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488244900 OK ( 2.59 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.16 sec) c2h5cl.inp -567.95662868872819 OK ( 9.90 sec) sio2.inp -655.26147156432012 OK ( 3.34 sec) stp1.inp -1789.84713338782262 OK ( 0.20 sec) stp2.inp -1866.80999960499867 OK ( 0.24 sec) stp3.inp -1830.57737362865487 OK ( 0.24 sec) stp4.inp -1855.59205973407370 OK ( 0.21 sec) stp6.inp -1789.84713338782262 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389303 OK ( 1.99 sec) zn_1w_debug.inp -329.29454943602070 OK ( 10.18 sec) H2O-32.inp -10178.11028409491155 OK ( 5.13 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.15 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-2-2 (97 of 245) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/MC/regtest (113 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hole-funct (112 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.53 sec) h2o_LRraman_loc.inp 0.00915 OK ( 10.08 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.26 sec) H2O_md_polar.inp 0.63549 OK ( 22.95 sec) xTB_LRraman.inp 0.00624 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.18 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-polar (102 of 245) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-2 (114 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 14.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sccs-2 (110 of 245) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-bs (115 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005038 OK ( 6.23 sec) H2_dist_0.9_pao.inp -1.153696829898635 OK ( 6.58 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 5.47 sec) H2_dist_0.9_GP.inp -1.153605590904206 OK ( 0.69 sec) H2_dist_0.9_NN.inp -1.153602373735036 OK ( 2.42 sec) H2_dist_0.9_LAZY.inp -1.153510619356181 OK ( 0.70 sec) H2_GP_pot_checkforces.inp - OK ( 4.65 sec) H2_GP_overlap_checkforces.inp - OK ( 3.29 sec) H2_GP_r12_checkforces.inp - OK ( 4.45 sec) H2_LAZY_checkforces.inp - OK ( 5.03 sec) H2_NN_r12_checkforces.inp - OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-4 (100 of 245) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-filtermat (116 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kind ch2o_1.inp -22.56644338703077 OK ( 0.68 sec) ch2o_2.inp -22.56644338703072 OK ( 0.67 sec) ch2o_3.inp -59.93603129436891 OK ( 0.73 sec) ch2o_4.inp -59.93603129436919 OK ( 0.66 sec) ch2o_5.inp -22.56644338703072 OK ( 0.70 sec) ch2o_6.inp -59.93603129436894 OK ( 0.73 sec) ch2o_7.inp -22.56644338703072 OK ( 0.72 sec) ch2o_8.inp -22.56644338703077 OK ( 0.69 sec) ch2o_9.inp -22.56644338703077 OK ( 0.56 sec) H2_upf.inp -1.13501864306133 OK ( 8.63 sec) H2O_upf.inp -17.11482973250258 OK ( 13.64 sec) CH2O_upf.inp -22.74202640844021 OK ( 17.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-kind (101 of 245) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-4 (117 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878424 OK ( 8.66 sec) CH3_GPW.inp -7.299545357465918 OK ( 14.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-3 (109 of 245) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-7 (118 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-1 CO.inp -110.24233125204850 OK ( 0.33 sec) CO_xastphh.inp -100.25171072119451 OK ( 0.71 sec) CO_xastphh_r.inp -90.51322995242350 OK ( 1.43 sec) CO_xastpfh.inp -79.09997117400218 OK ( 1.82 sec) CH3SH_xastpfh_overlap.inp -430.51912534155167 OK ( 16.16 sec) CH3SH_xastpfh_list.inp -430.51907934798277 OK ( 4.74 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 6.72 sec) c8_pmix_gapw_all_xashh.inp -297.77088288754499 OK ( 5.32 sec) c8_broy_gapw_all.inp -303.76231051465680 OK ( 1.25 sec) c8_broy_gapw_all_xashh.inp -296.95066303780965 OK ( 13.43 sec) CO_xastpfh_gsot.inp -79.09997113686535 OK ( 2.66 sec) CO_xastpflex.inp -104.77564814885724 OK ( 6.60 sec) CO_xastpflex_c0.3l0.7.inp -96.35062522296055 OK ( 1.16 sec) CO_xastpflex_c0.3.inp -96.24333752602621 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-1 (98 of 245) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-pol (119 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725392117 OK ( 8.53 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 9.05 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 19.24 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 19.38 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.81 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.84 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-1 (99 of 245) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-6 (120 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 2.93 sec) almo-guess.inp -137.653042893416313 OK ( 7.00 sec) almo-scf.inp -137.652214083887628 OK ( 7.39 sec) almo-d.inp -85.963944793661142 OK ( 14.60 sec) almo-fullx.inp -137.653899517584335 OK ( 3.63 sec) almo-fullx-then-scf.inp -137.653043387705935 OK ( 5.21 sec) almo-then-wannier.inp -137.653091046048388 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-1 (106 of 245) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-2 (121 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.42 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.39 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.03 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.60 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.60 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.92 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.85 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.80 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.79 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.62 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.62 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.82 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.37 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.63 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-1 (104 of 245) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-2-1 (122 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 4.34 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 5.29 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.06 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.88 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 0.34 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729748 OK ( 1.79 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.93 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835141 OK ( 5.37 sec) CH_GV09_1.0.inp -4.43307760723353 OK ( 8.94 sec) H2O_GV09_1.0.inp -13.36025091212361 OK ( 11.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hole-funct (112 of 245) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-2 (123 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668837153 OK ( 6.33 sec) Al2O3.inp -202.455703790512871 OK ( 5.27 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.30 sec) Co_complex.inp -134.129933981068461 OK ( 1.64 sec) N3_rp_md.inp -270.165560049589544 OK ( 10.44 sec) N3_dp_md.inp -270.165693708852132 OK ( 10.79 sec) N3_rp_dp_md.inp -270.165612978409911 OK ( 10.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-4 (108 of 245) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sparsity (124 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.39 sec) N3-2.inp -29.65932125329801 OK ( 1.65 sec) N3-3.inp -29.49104040713789 OK ( 1.88 sec) N3-4.inp -29.21393266861277 OK ( 1.73 sec) N3-5.inp -29.50636857427890 OK ( 3.95 sec) N3-6.inp -29.47155900800537 OK ( 2.15 sec) N3-7.inp -29.34245996476548 OK ( 2.62 sec) N3-8.inp -27.49588880555699 OK ( 2.11 sec) N3-9.inp -29.51855184189393 OK ( 1.59 sec) N3-10.inp -29.76885496572392 OK ( 0.92 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 0.73 sec) H2O-sic-ad-2.inp -16.19211475612122 OK ( 0.88 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.30 sec) H2O-1.inp -15.42239209734337 OK ( 0.33 sec) H2O.inp -17.16150637178120 OK ( 1.29 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.67 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.68 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.66 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.67 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.30 sec) H2_trip.inp -0.71619563505473 OK ( 0.73 sec) C-sic-1.inp -5.25260234791278 OK ( 1.54 sec) C-sic-2.inp -5.28420620593517 OK ( 0.98 sec) C_ot.inp -5.33746454516253 OK ( 0.43 sec) C_fermi.inp -5.34109284627944 OK ( 0.40 sec) Al_fermi.inp -8.17296838750617 OK ( 1.81 sec) H2O-plan-2.inp - OK ( 1.81 sec) H2O-plan-3.inp - OK ( 12.74 sec) H2O-broy.inp -15.92280592861541 OK ( 0.51 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-2 (105 of 245) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-2 (125 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 17.88 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.89 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.33 sec) arginine.inp 0.109450724370E+00 OK ( 0.29 sec) arginine0.inp 0.115267385339E+00 OK ( 0.19 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.24 sec) water_reord.inp 0.183700943310E-02 OK ( 1.21 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.31 sec) liquid.inp -0.857747949868E+02 OK ( 1.67 sec) wat125.inp -0.201482786158E+01 OK ( 0.60 sec) wat125_Tanneal.inp 125.767 OK ( 0.53 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.55 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.87 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.08 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.36 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.31 sec) acn-2.inp - OK ( 0.94 sec) H2OFe-5_75-2.inp - OK ( 0.58 sec) I3.inp 0.130398739829E+02 OK ( 0.17 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-5 (103 of 245) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-2 (126 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.39 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.34 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.28 sec) H2_curvy-1.inp -27.808687287777044 OK ( 1.85 sec) H2_curvy-2.inp -27.808687287777051 OK ( 5.51 sec) H2_curvy-3.inp -27.808687287777047 OK ( 2.10 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.06 sec) H2O-ewindow-01.inp -17.178459065016821 OK ( 8.40 sec) H2O-dft-ecube.inp -51.496123150108986 OK ( 5.37 sec) H2O-dipole.inp 0.48621123 OK ( 4.49 sec) H2O-restart-write.inp -51.496123150108978 OK ( 3.59 sec) H2O-restart-read.inp -51.496123419141632 OK ( 1.93 sec) H2O-restart-read-curvy.inp -51.496124074418304 OK ( 2.45 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 4.28 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.33 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.34 sec) ch4_DIIS-TRS4.inp -7.995026750654144 OK ( 0.65 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 0.99 sec) C_TRS4.inp -5.308494018563641 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-3 (111 of 245) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641271454 OK ( 7.53 sec) Si_bulk8-2.inp -31.297821641292689 OK ( 6.67 sec) Si_bulk8-3.inp -31.297821641266651 OK ( 6.91 sec) Si_bulk8-4.inp -31.297821641247886 OK ( 7.16 sec) Si_bulk8-5.inp -31.297821641413858 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-filtermat (116 of 245) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-1 (128 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833266566 OK ( 7.95 sec) cu2cl6_m3_std.inp -169.43148291781941 OK ( 7.06 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852899 OK ( 7.57 sec) cu2cl6_m3_clp6cud9.inp -183.76051966165284 OK ( 6.91 sec) o2.inp -31.67129696553414 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-bs (115 of 245) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-dm (129 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.92 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.59 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 2.38 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.97 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.84 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 3.77 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.19 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.09 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 3.43 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.56 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.40 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.40 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 0.90 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.21 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.30 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.31 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.13 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.36 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.08 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.14 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.89 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.84 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.44 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.29 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.97 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.51 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.10 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-4 (107 of 245) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest (127 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-md-extrap (130 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396070 OK ( 3.31 sec) si8_broy_kry.inp -31.06534449877030 OK ( 4.77 sec) si8_broy_kry_r.inp -31.06537126804688 OK ( 9.61 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.37 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.45 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 5.04 sec) md-01.inp -0.116386167908E+01 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-7 (118 of 245) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-3 (131 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508753 OK ( 5.43 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-2 (126 of 245) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-3 (132 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743449 OK ( 2.14 sec) H2O-3.inp -23.374149178307931 OK ( 7.15 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 9.76 sec) Periclase.inp -44.998481897020838 OK ( 2.56 sec) Periclase_2.inp -42.823082241629436 OK ( 6.09 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 2.23 sec) LM-KSDO.inp -5270.28169316245658 OK ( 3.96 sec) LM-KSDO-D.inp -5270.37710158078062 OK ( 6.99 sec) SiO2.inp -2190.75485691392805 OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-2 (114 of 245) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-2 (133 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.80 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.30 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.35 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.31 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.64 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.47 sec) no_list-1.inp 0.111931E+04 OK ( 3.96 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.72 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.85 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.12 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.97 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.31 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-4 (117 of 245) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-epr-1 (134 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 5.26 sec) CH3_B2PLYP_allelec.inp -39.834792818663516 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-3 (131 of 245) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.42 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.31 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.29 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.40 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.12 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.52 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.19 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.86 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.22 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.60 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.68 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.51 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.26 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.24 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.24 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.43 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.27 sec) cubane_15.inp 0.1143720633 OK ( 0.59 sec) cubane_0.inp 0.1143720633 OK ( 0.60 sec) cf_genpot_debug.inp - OK ( 0.29 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.20 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.34 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.62 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.59 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.61 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.54 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.55 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-6 (120 of 245) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-4 (135 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898659 OK ( 0.10 sec) ch4.inp -180.05471494670985 OK ( 0.05 sec) ch4-restart.inp -180.05471494670996 OK ( 0.04 sec) h2o.inp -348.56201315272000 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.24 sec) h2op.inp -325.35457974557710 OK ( 0.08 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.17 sec) nh4.inp -256.98965446201566 OK ( 0.11 sec) st.inp -2068.33296097919401 OK ( 0.74 sec) ch4-ot.inp -180.05385433112994 OK ( 0.25 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 5.11 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.29 sec) hf_z.inp -499.28113628477774 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.52 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.23 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880811 OK ( 0.19 sec) md.inp -233.396761017509561 OK ( 3.20 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.37 sec) hcl.inp -279.22122951626676 OK ( 2.99 sec) hcl_ot.inp -279.22471953341557 OK ( 9.70 sec) hcl_z.inp -279.21403016786428 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-2-1 (122 of 245) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-3 (137 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.99 sec) MC_QS_restart.inp -51.34909000 OK ( 2.43 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.15 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.24 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.70 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.50 sec) virial.inp -.723498E+03 OK ( 0.50 sec) hmc.inp -2.49775342 OK ( 16.21 sec) MC_QS_cluster.inp -123.50714373337341 OK ( 44.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/MC/regtest (113 of 245) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-excl-R (138 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-3 (136 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.09 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.37 sec) deca_cg.inp -0.710872118265616 OK ( 0.54 sec) deca_sc.inp -0.252779471272460 OK ( 0.91 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949824 OK ( 3.57 sec) nacl_sc.inp -160.303854183861347 OK ( 5.35 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.00 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.87 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 ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-pol (119 of 245) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-3 (139 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.07 sec) Ar-ref-2.inp -42.09263109461519 OK ( 1.42 sec) Ar-ref-3.inp -42.11488990470014 OK ( 8.74 sec) Ar-ref-4.inp -42.28547136845749 OK ( 11.40 sec) Ar-ref-5.inp -42.11488990470019 OK ( 3.54 sec) Ar-ref-6.inp -42.28547136845751 OK ( 4.53 sec) Ar-ref-7.inp -42.28547136845752 OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sparsity (124 of 245) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-excl-G (140 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 1.39 sec) extrap-2.inp -34.29743973262728 OK ( 1.60 sec) extrap-3.inp -34.29743973259222 OK ( 1.51 sec) extrap-4.inp -23.96820372058745 OK ( 1.60 sec) extrap-5.inp -34.29743973259222 OK ( 1.46 sec) extrap-6.inp -34.29743996643142 OK ( 1.40 sec) extrap-7.inp -24.76644638274723 OK ( 1.65 sec) extrap-8.inp -34.29743818524955 OK ( 1.23 sec) extrap-9.inp -34.29743969070998 OK ( 1.71 sec) extrap-10.inp -34.29743973259222 OK ( 1.47 sec) extrap-1-far.inp -34.03789137521023 OK ( 1.29 sec) extrap-2-far.inp -34.03789135561564 OK ( 1.27 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.34 sec) extrap-4-far.inp -34.03789135568098 OK ( 1.26 sec) extrap-5-far.inp -34.03789135566731 OK ( 1.36 sec) extrap-6-far.inp -34.03789123925032 OK ( 1.46 sec) extrap-7-far.inp -34.03789133026791 OK ( 1.38 sec) extrap-8-far.inp -34.03789135566649 OK ( 1.12 sec) extrap-9-far.inp -34.03789156693588 OK ( 1.68 sec) extrap-10-far.inp -34.03789135566730 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-md-extrap (130 of 245) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-2 (141 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 1.50 sec) H2-big-2.inp -27.808422055528283 OK ( 1.36 sec) H2-big-3.inp -27.808586398678841 OK ( 1.42 sec) H2-big-4.inp -27.808505168773824 OK ( 1.29 sec) H2-big-5.inp -18.233645147453608 OK ( 0.66 sec) H2-big-6.inp -18.233645147453608 OK ( 0.56 sec) H2-big-7.inp -27.808422055041156 OK ( 2.71 sec) H2-big-8.inp -27.808422055041156 OK ( 2.55 sec) H2-big-9.inp -27.808395635731483 OK ( 1.33 sec) H2-big-10.inp -27.861569307940766 OK ( 5.50 sec) H2-big-11.inp -27.861591728739207 OK ( 11.12 sec) H2-big-12.inp -27.808422055041152 OK ( 1.35 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.25 sec) H2-big-nimages.inp -27.808422055041152 OK ( 1.39 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.28 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.10 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-1 (128 of 245) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lrigpw (142 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898772 OK ( 0.10 sec) ch4.inp -180.05471494670985 OK ( 0.05 sec) ch4-restart.inp -180.05471494670996 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.18 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.31 sec) h2op.inp -325.35457974557710 OK ( 0.09 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201538 OK ( 0.12 sec) st.inp -2068.33296098369829 OK ( 0.76 sec) ch4-ot.inp -180.05385433112994 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.80 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509773 OK ( 0.31 sec) NO2-ROKS.inp -746.41195754911200 OK ( 0.34 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.07 sec) h2op_2.inp -329.25843416469849 OK ( 0.86 sec) h2po4.inp -2630.34613336611164 OK ( 3.06 sec) geom.inp -5484.98115383719505 OK ( 4.96 sec) b2h6_pm6.inp -191.26932146375492 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.18 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.22 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.32 sec) hcl.inp -277.98253318495534 OK ( 0.07 sec) brcl.inp -421.70439235700326 OK ( 0.10 sec) sih_x.inp -96.26092844300446 OK ( 0.07 sec) sih_y.inp -96.26092844300443 OK ( 0.08 sec) tio.inp -349.24954119989451 OK ( 0.10 sec) tio_noheader.inp -349.24954119989451 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.06 sec) h2o_gks.inp -312.50238362395936 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278835 OK ( 1.18 sec) h2o_gks_e.inp -312.28506268668764 OK ( 1.01 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.57 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.58 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.51 sec) dimer_atprop.inp -697.08211512092521 OK ( 0.93 sec) h2o_vib.inp 1922.908930 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest (127 of 245) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lrigpw-2 (143 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289277 OK ( 7.12 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 7.68 sec) CH3-BP-CAUCHY.inp -7.36936246289277 OK ( 7.43 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 7.61 sec) CH4-BP-MO_DIAG.inp -8.07859057522362 OK ( 4.49 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522363 OK ( 4.90 sec) CH4-BP-NONE.inp -8.07630758920052 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-2 (125 of 245) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-3 (144 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 8.08 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 10.86 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 11.65 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.90 sec) Ar_neumann.inp -21.07453252008565 OK ( 24.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-1-2 (121 of 245) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw-cubic (145 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524880 OK ( 7.53 sec) CH3-BP-NONE_DM.inp -7.36784986949242 OK ( 7.28 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 8.30 sec) CH4-BP-NONE_DM.inp -8.07630758920072 OK ( 4.45 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 4.98 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 3.79 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-dm (129 of 245) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-1 (146 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.04 sec) H2O-meta.inp -17.16168353864565 OK ( 4.21 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.82 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.07 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.51 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.63 sec) H2O-tpss.inp -34.47564039699695 OK ( 1.80 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.62 sec) farming.inp - OK ( 5.16 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.15 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.40 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-2 (133 of 245) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-4 (147 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.18 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-excl-R (138 of 245) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-3 (148 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134797 OK ( 31.23 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041269 OK ( 14.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ps-implicit-2-3 (132 of 245) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-4 (149 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.19 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-ref.inp - OK ( 0.37 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.70 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.60 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.73 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.70 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.72 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.76 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.96 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.28 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.23 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.50 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.18 sec) cyhex.inp 0.334467445119E-01 OK ( 0.21 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.11 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.16 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.97 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.29 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.45 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.17 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.27 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.26 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.66 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.64 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.13 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.68 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.66 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.69 sec) nh3-meta-walks_2r.inp 0.146633526494E-01 OK ( 0.67 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424983 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-4 (135 of 245) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/LIBTEST (150 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.54 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.99 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.02 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.29 sec) H2Om.inp -75.90112324269239 OK ( 8.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-epr-1 (134 of 245) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-5-vib (151 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 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 ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.14 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 ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-excl-G (140 of 245) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-stress (152 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.34 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.69 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.81 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.33 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.51 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.51 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.52 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.60 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.29 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.44 sec) NaCl.inp -0.754271873807E+02 OK ( 0.54 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.46 sec) water_2_TS.inp -0.0007023080 OK ( 2.70 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.80 sec) argon.inp -0.0001787063 OK ( 1.99 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.48 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.45 sec) agpt.inp -0.292077327941E+01 OK ( 0.80 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-3 (136 of 245) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-1 (153 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155345443977183 OK ( 10.53 sec) H2O_B2PLYP.inp -76.294872753305583 OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-double-hybrid-1 (146 of 245) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-4 (154 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.63 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.45 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.60 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 1.19 sec) C4H10-qmmm-gauss-4.inp -14.20640099629953 OK ( 1.18 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 1.23 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 1.23 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 1.22 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.62 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.78 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.71 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.62 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 1.81 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.72 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.02 sec) constr.inp -28.2314151412 OK ( 2.98 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 1.24 sec) constr_hb_mm.inp -30.72831524242599 OK ( 2.30 sec) constr_hb_qm.inp -30.55019251857213 OK ( 2.31 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-3 (139 of 245) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-2 (155 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223288 OK ( 7.11 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 2.80 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 2.92 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702213 OK ( 6.78 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245502480 OK ( 2.41 sec) Li-hybrid-MCY3.inp -7.46323602712925 OK ( 10.81 sec) Ne-hybrid-MCY3.inp -128.86159937475492 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-3 (137 of 245) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-3 (156 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.89 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.23 sec) dftd3_t6.inp -84.2986351038 OK ( 4.10 sec) dftd3_t7.inp -84.2986244998 OK ( 3.79 sec) dftd3_t8.inp -0.00115782786021 OK ( 8.09 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.02 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.00 sec) dftd3_t11.inp -84.2986400085 OK ( 4.71 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.73 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.69 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.71 sec) argon-vdW-DF1.inp -85.01056741077613 OK ( 1.25 sec) argon-vdW-DF2.inp -85.17259771466480 OK ( 1.25 sec) argon-vdW-DF-cx.inp -84.51209337687465 OK ( 1.30 sec) argon-vdW-DF1-C09.inp -84.47124087399082 OK ( 1.32 sec) argon-vdW-DF-optB88.inp -84.80655410403902 OK ( 2.38 sec) argon-vdW-DF-optPBE.inp -84.80939078848492 OK ( 2.47 sec) argon-vdW-DF2-b86r.inp -84.59933848151860 OK ( 1.23 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 24.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-2 (123 of 245) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-5 (157 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.27 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.12 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.09 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868919 OK ( 5.83 sec) Ru.inp -15.9518066199 OK ( 2.44 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 5.46 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.06 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 ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046114 OK ( 0.23 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 3762956.0627779844 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.93 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751138 OK ( 3.19 sec) C.inp -37.799871796427 OK ( 0.20 sec) C_ADMM.inp -37.758721798836 OK ( 0.32 sec) C_tpss.inp -37.801438870459 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-2 (141 of 245) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-laplace-mp2 (158 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.11 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.16 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.11 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.16 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.11 sec) c_28_NH3.inp - OK ( 0.13 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.10 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.31 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.17 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.17 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.11 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-3 (148 of 245) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-1 (159 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463612 OK ( 11.35 sec) H2O_ADMM_MP2.inp -17.098151921438394 OK ( 14.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-4 (147 of 245) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-3 (160 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 5.40 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522363 OK ( 4.51 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.81 sec) CH4-BP-CAUCHY.inp -8.07859057522361 OK ( 4.37 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 5.20 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.17 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003346541 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-3 (144 of 245) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-2 (161 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664193 OK ( 1.67 sec) c8_broy.inp -43.77621008751424 OK ( 1.51 sec) c8_broy_gop.inp -44.22132785405800 OK ( 3.14 sec) c8_broy_gapw.inp -41.31719460954815 OK ( 2.64 sec) c8_broy_gapw_gop.inp -41.82739236902292 OK ( 5.41 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 4.88 sec) c8_broy_elpa.inp -43.77621008751905 OK ( 1.50 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-4 (149 of 245) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-3 (162 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.28 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.14 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.15 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.08 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.05 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 ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.13 sec) c_25_AgAuSe.inp - OK ( 0.08 sec) c_25_AlPS4.inp - OK ( 0.06 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.32 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-2 (155 of 245) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-2 (163 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.08 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.09 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.12 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.01 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 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 ( 0.03 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 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 ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-5 (157 of 245) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-3 (164 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp 3370.325146 OK ( 0.10 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.10 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.50 sec) N3dye_geoopt.inp 0.5616272352 OK ( 16.04 sec) N3dye_vib_bfgs.inp 1503.833492 OK ( 3.25 sec) N3dye_vib_bfgs2.inp 1721.151817 OK ( 1.31 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.35 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.18 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.27 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.32 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-5-vib (151 of 245) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-15 (165 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.30 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.29 sec) c_32_causterite.inp - OK ( 0.23 sec) c_32_cferrite.inp - OK ( 0.63 sec) c_32_Cr23C6.inp - OK ( 0.57 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.36 sec) c_32_fcc.inp - OK ( 0.11 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.18 sec) c_32_Ga4Ni3.inp - OK ( 0.36 sec) c_32_hausterite.inp - OK ( 0.19 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.26 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.21 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.17 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.10 sec) c_5_aSe.inp - OK ( 0.20 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.14 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.55 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.12 sec) c_7_FeTiO3.inp - OK ( 0.09 sec) c_7_PdAl.inp - OK ( 0.17 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-4 (154 of 245) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-2 (166 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 1.09 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.08 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.17 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.46 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.16 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sym-1 (159 of 245) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.38 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 10.33 sec) G0W0_OH_PBE.inp 11.65 OK ( 10.49 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.01 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.72 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 11.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gw-cubic (145 of 245) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-2 (167 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-2 (168 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.42 sec) ch3.inp 2.83902802E+01 OK ( 6.11 sec) ch4-admm.inp -7.10694481E+00 OK ( 10.44 sec) h2o.inp 1.26297506E+01 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hfx-stress (152 of 245) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-nonscc (169 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-3 CO.inp -113.27555193628882 OK ( 3.57 sec) CO_xastpxhh.inp -103.60211898341146 OK ( 8.63 sec) CO_xastpval.inp -113.27555193676110 OK ( 0.88 sec) CO_xastpxhh_loclist.inp -89.94440214382456 OK ( 1.58 sec) CO_xes_core1homo0.inp -112.77416154443725 OK ( 4.28 sec) CO_xes_core0.5.inp -103.51266887220291 OK ( 7.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-3 (156 of 245) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-2 (170 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/LIBTEST test_01.inp - OK ( 6.14 sec) test_02.inp - OK ( 1.53 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 6.79 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 ( 0.14 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.30 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.45 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.46 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.44 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.44 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.41 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.92 sec) test_eri_mme_accuracy.inp - OK ( 1.18 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.31 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.24 sec) test_eri_mme_performance.inp - OK ( 3.36 sec) test_minimax.inp - OK ( 0.88 sec) test_shg_integrals_01.inp - OK ( 1.83 sec) test_shg_integrals_02.inp - OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/LIBTEST (150 of 245) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-4 (171 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483380 OK ( 9.14 sec) RI_laplace_MP2_CH3.inp -7.261764758834912 OK ( 10.10 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493409 OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ri-laplace-mp2 (158 of 245) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731291151 OK ( 10.18 sec) H2_tz2p_lri_diag.inp -1.05776908391842 OK ( 3.17 sec) H2_tz2p_lri_ot.inp -1.10263848158207 OK ( 3.00 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.83 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.19 sec) O2_debug_ints.inp - OK ( 3.63 sec) H2O_lri_stress.inp -17.14960221353789 OK ( 2.67 sec) H2O_lri_inv_autoselect.inp -17.14529622380587 OK ( 1.22 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 1.56 sec) H2O_lri_molopt.inp -17.16068958207362 OK ( 12.39 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lrigpw (142 of 245) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-shell-pol (173 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-5 (172 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.80 sec) HeH-cdft-newton-fd1.inp -2.432124886239526 OK ( 6.19 sec) HeH-cdft-md-newton-1-1.inp -2.438122049220974 OK ( 3.55 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479749 OK ( 4.43 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478518 OK ( 4.60 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301732 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-3 (160 of 245) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-stress (174 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148543269 OK ( 3.95 sec) si8_lsd_broy_wc_list.inp 992.1692767208 OK ( 3.70 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503681 OK ( 3.81 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.88 sec) c8_kerker.inp -44.11857062837854 OK ( 0.83 sec) c8_pmix.inp -43.56688833744322 OK ( 0.91 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-6-3 (164 of 245) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hirshfeld (175 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.38 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.25 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.22 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.29 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.30 sec) ethene.inp 0.300193181240E-02 OK ( 0.33 sec) butane.inp 0.465913117368E-01 OK ( 0.97 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.17 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.37 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.55 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.30 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.43 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.43 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.42 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.32 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.16 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.33 sec) h2po4.inp -0.793833783008E+01 OK ( 0.56 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.77 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.01 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.31 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.11 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-2 (161 of 245) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-image (176 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.94 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.73 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.99 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.00 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.99 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.18 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.60 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.15 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.44 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.65 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.35 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.12 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.08 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.92 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467840 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-2 (163 of 245) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-4 (177 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.31 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.49 sec) H+.inp 0.016349647995117 OK ( 0.56 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.27 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632462 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.05 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.02 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.03 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.72 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.10 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.87 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.95 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 3.80 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.28 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.77 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-3 (162 of 245) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-meta (178 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289278 OK ( 7.19 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289277 OK ( 7.42 sec) CH3-BP-NONE.inp -7.36784986949240 OK ( 6.90 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.66 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704031 OK ( 6.66 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761278 OK ( 8.34 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-admm-1 (153 of 245) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-2 (179 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/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 ( 1.75 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.79 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.67 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.98 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.05 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.99 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.53 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.61 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.56 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.01 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 1.01 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 1.05 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.24 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.36 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-2 (167 of 245) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.06 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 ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008767 OK ( 0.67 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.68 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.48 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.47 sec) MoS.inp -2.99616182900092 OK ( 0.39 sec) n2.inp -4.86560729572791 OK ( 0.52 sec) s2.inp -4.83731808711857 OK ( 0.13 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.34 sec) h2o-32_atprop.inp -131.08636939008767 OK ( 0.69 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.05 sec) co2_3.inp -8.55586246566686 OK ( 0.05 sec) si_kp1.inp -10.06358203475393 OK ( 0.50 sec) si_kp2.inp - OK ( 6.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/DFTB/regtest-nonscc (169 of 245) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-1 (181 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599535464544 OK ( 10.55 sec) 2H2O_dpa_2.inp -34.38594653542881 OK ( 11.24 sec) 2H2O_dpa_3.inp -34.38555828240133 OK ( 11.78 sec) 2H2O_dpa_4.inp -34.32111674650477 OK ( 8.62 sec) 2H2O_dpa_5.inp -34.38555820773166 OK ( 16.16 sec) 2H2O_dpa_6.inp -34.32111677326932 OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lrigpw-2 (143 of 245) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-1 (182 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.65 sec) HeH-cdft-newton-fd1backward.inp -2.80099069992677 OK ( 1.60 sec) HeH-cdft-newton-fd2.inp -2.71319506748967 OK ( 2.10 sec) HeH-cdft-newton-fd1central.inp -2.76357383063057 OK ( 2.08 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852528949111 OK ( 5.34 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516494 OK ( 1.14 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928022 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-2 (168 of 245) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 2.81 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728224 OK ( 4.59 sec) CH3-hybrid-handh-lsd.inp -39.50416074421297 OK ( 3.73 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535488 OK ( 3.65 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303136 OK ( 3.43 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.43 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-2 (166 of 245) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/xTB/regtest (184 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/DFTB/regtest (183 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine-2 (180 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429266144 OK ( 9.06 sec) input_shell.inp -178.836492432814907 OK ( 8.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-shell-pol (173 of 245) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-9 (185 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-4 4ring1.inp -596.99320493057519 OK ( 2.00 sec) 4ring2.inp -596.99253729028328 OK ( 1.98 sec) 5ring1.inp -747.21035426292531 OK ( 1.91 sec) 5ring2.inp -747.21035426292497 OK ( 2.10 sec) 5ring3.inp -747.20965558441662 OK ( 2.07 sec) 6ring1.inp -896.90110401254776 OK ( 1.89 sec) 6ring2.inp -896.90118006227169 OK ( 1.96 sec) 6ring3.inp -896.90058084917916 OK ( 1.98 sec) 6ring4.inp -896.90057395774363 OK ( 1.91 sec) 6ring5.inp -896.90289382793878 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-4 (171 of 245) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-gapw (186 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.16 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.62 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.22 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.64 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-stress (174 of 245) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-1 (187 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.41 sec) htest_2.inp -17.14603641576940 OK ( 0.34 sec) htest_3.inp -17.14603641576940 OK ( 0.47 sec) htest_4.inp -17.14603641576941 OK ( 0.38 sec) htest_5.inp -17.14603641576940 OK ( 0.36 sec) htest_6.inp -17.14603641576940 OK ( 0.61 sec) htest_7.inp -17.13771713040773 OK ( 0.52 sec) htest_8.inp -17.13771713040772 OK ( 0.53 sec) htest_9.inp -17.13771713040773 OK ( 0.70 sec) hlsd_1.inp -16.81101156919301 OK ( 0.81 sec) hlsd_2.inp -16.81101156919300 OK ( 1.03 sec) hlsd_3.inp -16.81101156919300 OK ( 0.73 sec) hlsd_4.inp -16.81101156919301 OK ( 0.73 sec) hlsd_5.inp -16.81101156919300 OK ( 0.87 sec) hlsd_6.inp -16.80070757657565 OK ( 1.02 sec) hlsd_7.inp -16.80070757657564 OK ( 1.08 sec) hlsd_8.inp -16.80070757657564 OK ( 1.17 sec) hlsd_9.inp -16.80070757657566 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hirshfeld (175 of 245) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.27 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.29 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.74 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 5.15 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 6.25 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-5 (172 of 245) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-1 (189 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.30 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.36 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.30 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.35 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.38 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.29 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.37 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452888E-02 OK ( 6.34 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.04 sec) mtd_test0_cuthill.inp -0.876148635078E-02 OK ( 6.57 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 6.35 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-15 (165 of 245) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-4 (188 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-chi-1 (190 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.32 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.43 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.34 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 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 ( 0.11 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 ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.51 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.08 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.28 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.69 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.62 sec) sod.inp 0.119421504330E+02 OK ( 0.21 sec) sod2.inp 0.119421504330E+02 OK ( 0.20 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.91 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.96 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.22 sec) H2O-ST_debug.inp 0.0000019838 OK ( 4.48 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.27 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.29 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.56 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.50 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-2 (170 of 245) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.10 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 0.85 sec) fdeb_2.inp - OK ( 1.01 sec) fdeb_3.inp - OK ( 0.84 sec) fdeb_4.inp - OK ( 1.24 sec) fdeb_5.inp - OK ( 0.87 sec) fdeb_6.inp - OK ( 1.18 sec) fdeb_7.inp - OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/DFTB/regtest (183 of 245) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-14 (191 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666933 OK ( 0.31 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.32 sec) h2o_ot_lwdn_1.inp -17.09607220195585 OK ( 0.30 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.29 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.41 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.51 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.42 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.49 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.16 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.15 sec) h2o_ot_precond_10.inp -16.03148125381918 OK ( 0.17 sec) h2o_ot_precond_11.inp -16.03148125381918 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.17 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.18 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.22 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.21 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.21 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine-2 (180 of 245) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-10 (192 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine (193 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.19 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.21 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.22 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.23 sec) epc_1.inp -5.77019903377017 OK ( 0.25 sec) epc_2.inp -5.77017237051011 OK ( 0.17 sec) epc_3.inp -5.77019903377017 OK ( 0.19 sec) epc_4.inp -5.77021119370206 OK ( 0.28 sec) fdeb_1.inp - OK ( 1.14 sec) fdeb_2.inp - OK ( 1.14 sec) fdeb_3.inp - OK ( 0.90 sec) fdeb_4.inp - OK ( 1.17 sec) fdeb_5.inp - OK ( 0.90 sec) fdeb_6.inp - OK ( 1.28 sec) fdeb_7.inp - OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/xTB/regtest (184 of 245) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-1 (194 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.86 sec) H2-vib_tc.inp -5.75148845 OK ( 4.84 sec) H2O-2.inp -17.14619644954590 OK ( 0.85 sec) H2O-3.inp -17.14553123459408 OK ( 0.93 sec) H2O-4.inp -17.14677584574920 OK ( 0.94 sec) ZrO.inp -62.20520122489679 OK ( 0.56 sec) Ar-12.inp -21.04251999575906 OK ( 0.86 sec) Ar-13.inp -21.12624107439710 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-2-1 (181 of 245) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest_2 (195 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260897 OK ( 3.01 sec) 2gly_IT-NEB-CV.inp -1.78745287515106 OK ( 4.44 sec) 2gly_IT-NEB-CV-res.inp -1.79824935449087 OK ( 1.69 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294932438 OK ( 7.75 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84484571112381 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-4 (177 of 245) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-1 (196 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 19.43 sec) acid_water_meta.inp -79.84585655592812 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-meta (178 of 245) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-2 (197 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.62 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.75 sec) Cu-H2-qmmm-image-2.inp -1.15440438006382 OK ( 4.98 sec) Cu-H2-qmmm-image-3.inp -1.11673069976122 OK ( 8.59 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-image (176 of 245) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.11 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.09 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.15 sec) argon.inp -0.211229963864E+00 OK ( 0.86 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.83 sec) water_1.inp 0.374760458659E-02 OK ( 1.14 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.90 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-1-1 (189 of 245) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-md-lgvregion (199 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.65 sec) HeH-cdft-secant.inp -2.43380161366961 OK ( 2.32 sec) HeH-cdft-broyden-bt1.inp -2.43247404298076 OK ( 4.38 sec) HeH-cdft-broyden-bt2.inp -2.43226496743052 OK ( 4.27 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791732805 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-4-1 (187 of 245) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-2-erf (198 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 11.58 sec) H2O-02.inp -17.157097357547691 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-2 (179 of 245) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-2-swave (200 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-8 (201 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728119 OK ( 2.15 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.33 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 6.89 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-gapw (186 of 245) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-2 (202 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093834 OK ( 2.52 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.28 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.99 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.40 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.18 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.35 sec) dftd3src1.inp -0.02610167828267 OK ( 6.20 sec) dftd3src2.inp -0.01190472609911 OK ( 11.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dft-vdw-corr-1 (182 of 245) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.87 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.10 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.96 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.13 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.02 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.23 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 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 ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-14 (191 of 245) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-eda (203 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-gauss (204 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.88 sec) water-cdft-1.inp 7.980507208154 OK ( 0.35 sec) water-cdft-2.inp 7.980507208154 OK ( 0.44 sec) water-cdft-3.inp 7.980507208154 OK ( 0.44 sec) water-cdft-4.inp 7.980507208154 OK ( 0.45 sec) water-cdft-5.inp 7.980507208154 OK ( 0.43 sec) water-cdft-6.inp 7.980507208154 OK ( 0.44 sec) water-cdft-9.inp 9.993315307080 OK ( 5.22 sec) water-cdft-7.inp 7.895327942825 OK ( 0.39 sec) water-cdft-8.inp 7.980463707323 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-1 (194 of 245) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-3 (205 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.18 sec) crys_per_qmmm_anal.inp -0.03306937241377 OK ( 2.37 sec) crys_per_qmmm_spln.inp -0.03306936676708 OK ( 2.50 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.82 sec) acn-qmmm-re.inp -14.78512402428026 OK ( 0.75 sec) acn-conn-1.inp -291.98859623988687 OK ( 2.44 sec) wat_nacl.inp -16.691503876219254 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-4 (188 of 245) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.13 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.21 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.61 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.66 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.69 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.68 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.28 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.34 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.37 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.25 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.87 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.81 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-10 (192 of 245) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-1-vib (207 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-epr-2 (206 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.75 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.77 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.57 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-chi-1 (190 of 245) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-all-electron (208 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.73 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.76 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.65 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.72 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.44 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.74 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.56 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.70 sec) Si_tersoff_qmmm.inp -3418.06809308989068 OK ( 4.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/SE/regtest_2 (195 of 245) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-1 (209 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 0.85 sec) h2o_ot_refine_2.inp -17.09533893326592 OK ( 0.98 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.12 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 1.09 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.77 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 1.69 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.91 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.57 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.40 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine (193 of 245) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FARMING/regtest-1 (210 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/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-2020-01-17_13-46-29/tests/Fist/regtest-gauss (204 of 245) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-1 (211 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-2-erf (198 of 245) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-9 (212 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743674 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-2-swave (200 of 245) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.33 sec) NO2-ROKS.inp -203.77833570926910 OK ( 2.62 sec) C-levelshift.inp -37.44694658478084 OK ( 1.45 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.74 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gapw-2 (197 of 245) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine-3 (213 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 20.54 sec) C2H4_GRRM.inp -13.92453880691077 OK ( 0.31 sec) h2o_GRRM.inp 1465.675518 OK ( 3.06 sec) C2H4_frozen_GRRM.inp -13.92453880691077 OK ( 0.32 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.26 sec) C2H4_SCINE.inp -13.13721155237903 OK ( 0.45 sec) h2o_SCINE.inp 1465.675518 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-gpw-9 (185 of 245) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-as (215 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-11 (214 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127470 OK ( 1.39 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.39 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.27 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.48 sec) langevin_regions-5.inp -34.36743837328399 OK ( 1.97 sec) langevin_regions-6.inp -34.36335765695712 OK ( 1.97 sec) langevin_regions-7.inp -34.37404052082777 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-md-lgvregion (199 of 245) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-1 (216 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.73 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.45 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.37 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.45 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.30 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.46 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.60 sec) HeH-cdft-5.inp 0.1451730892947 OK ( 0.92 sec) HeH-cdft-6.inp 0.1451730892947 OK ( 0.91 sec) HeH-cdft-7.inp 0.1451730892947 OK ( 0.94 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-2 (202 of 245) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-13 (217 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.58 sec) farming-2.inp - OK ( 0.65 sec) farming-3.inp - OK ( 0.62 sec) farming-4.inp - OK ( 0.63 sec) farming-5.inp - OK ( 0.68 sec) farming-6.inp - OK ( 0.55 sec) farming-7.inp - OK ( 0.62 sec) farming-8.inp - OK ( 0.66 sec) farming-9.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FARMING/regtest-1 (210 of 245) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012367 OK ( 7.42 sec) Li.inp -7.442887463667667 OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mp2-1 (196 of 245) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-3 (218 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-2 (219 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641183 OK ( 13.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-almo-eda (203 of 245) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-3-1 (220 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880770 OK ( 1.87 sec) wfn_ex2.inp -636.12635360968068 OK ( 1.76 sec) wfn_ex3.inp -636.12635356503574 OK ( 2.00 sec) wfn_ex4.inp -636.12635359101034 OK ( 2.07 sec) H2O-4.inp -636.04298707893918 OK ( 3.22 sec) LiH.inp 1.045281E+01 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-3 (205 of 245) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mom-1 (221 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.33 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.34 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-epr-2 (206 of 245) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.80 sec) G87_2.inp -0.145433971013E+01 OK ( 2.76 sec) G96.inp -0.136974966200E+01 OK ( 2.92 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.81 sec) water.inp -0.217671791223E-04 OK ( 1.08 sec) water_vel.inp 0.326955141887E-03 OK ( 1.08 sec) water_2.inp 0.210987116850E-02 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-8 (201 of 245) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-3 (223 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-1 (222 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.06 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.89 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-all-electron (208 of 245) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/optimize_input/regtest-1 (224 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.20 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-9 (212 of 245) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 2.97 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.69 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 3.06 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-hybrid-1 (209 of 245) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.31 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 ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-11 (214 of 245) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-spin-spin-1 (225 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-properties/resp (226 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-2 (227 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.42 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 0.48 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231910 OK ( 0.82 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231911 OK ( 0.77 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.34 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.50 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.45 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.18 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-refine-3 (213 of 245) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-1 (228 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.59 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/optimize_input/regtest-1 (224 of 245) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-field (229 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.87 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.86 sec) H2-rtp.inp -0.90223968349591 OK ( 0.99 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.20 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.00 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-rtp-1 (216 of 245) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-3 (230 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.99 sec) He_pao_initguess_exp.inp -2.888972913350903 OK ( 0.52 sec) He_pao_initguess_fock.inp -2.888972913350903 OK ( 0.58 sec) He_pao_initguess_rotinv.inp -2.888972913350903 OK ( 0.53 sec) He_pao_initguess_gth.inp -2.888972913350903 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-pao-3 (223 of 245) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-optbas (231 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555838 OK ( 0.36 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SE/regtest-3-1 (228 of 245) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-field (229 of 245) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-linearscaling (232 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SWARM/regtest-glbopt-1 (233 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568774832 OK ( 1.10 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.30 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 1.07 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-1 (222 of 245) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/TAMC/regtest (234 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.36 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 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-2020-01-17_13-46-29/tests/Fist/regtest-13 (217 of 245) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS (235 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.01 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.08 sec) vib-mixed.inp 2160.694012 OK ( 2.97 sec) dip-mixed.inp -17.248506334900558 OK ( 0.82 sec) vib-int-mixed.inp 2284.491113 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-ot-1-vib (207 of 245) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.00 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.60 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-1 (211 of 245) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.77 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 2.19 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.37 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574502 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-cdft-3-1 (220 of 245) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-3 (236 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-lrigpw (238 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.52 sec) CH3OH_periodic.inp 2.456029 OK ( 0.53 sec) graphite.inp -1.073313 OK ( 1.23 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.50 sec) graphite_REPEAT.inp 0.006058 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-properties/resp (226 of 245) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.80 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.74 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.81 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.73 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.92 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.77 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-mom-1 (221 of 245) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lsroks (237 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-2 (239 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.31 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.20 sec) LJ10_mincrawl_1.inp -0.28422100E-01 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/SWARM/regtest-glbopt-1 (233 of 245) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-fftw (240 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.89 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.86 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-3 (218 of 245) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.82 sec) ch4-gapw-issc-2.inp 0.1124123675275492E+01 OK ( 0.92 sec) no-gapw-issc-1.inp 0.2411285287759510E+03 OK ( 0.94 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.73 sec) he-polar-1.inp 0.136258E+02 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-spin-spin-1 (225 of 245) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-quip (241 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.38 sec) be.inp -14.49107600944466 OK ( 10.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-as (215 of 245) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-libxc (242 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.67 sec) w3-filter.inp -51.14051793380913 OK ( 0.83 sec) w3-filter-2.inp -78.30555080270771 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-linearscaling (232 of 245) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.34 sec) 2gly_DIIS-NEB.inp -2.62726002521107 OK ( 1.64 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471838 OK ( 0.88 sec) 2gly_DIIS-SD-2.inp -1.06490775360926 OK ( 1.18 sec) 2gly_DIIS-DNEB.inp -1.91989337360659 OK ( 1.44 sec) 2gly_DIIS-SM.inp 1.75820641299355 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-2 (219 of 245) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-plumed2 (243 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-quip (241 of 245) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sto (244 of 245) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-4 (245 of 245) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/ATOM/regtest-libxc (242 of 245) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/Fist/regtest-plumed2 (243 of 245) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095863 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QMMM/QS/regtest-lrigpw (238 of 245) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-fftw (240 of 245) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.72 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/NEB/regtest-3 (236 of 245) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lsroks O2.inp -31.43642997434282 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-lsroks (237 of 245) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 1.09 sec) opt-1.inp -.46916008E+03 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-optbas (231 of 245) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.26 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-3 (230 of 245) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/FE/regtest-2 (239 of 245) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/TAMC/regtest dimer.inp -31.336010774981034 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/TAMC/regtest (234 of 245) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.66 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-nmr-2 (227 of 245) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sto H2O_t1.inp -75.65968909943911 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-sto (244 of 245) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS C.inp -5.33863059845551 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS (235 of 245) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.83 sec) H2O-dft-ls-PROOT3.inp -17.031737715849740 OK ( 0.65 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.65 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.63 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.63 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/tests/QS/regtest-dm-ls-scf-4 (245 of 245) done in 9.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_13-46-29 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=83.85, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=34.73, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=23.96, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=14.35, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.6, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.88, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3251 Number of NEW tests 0 Total number of tests 3251 GREPME 0 0 3251 0 3251 X Summary: correct: 3251 / 3251; 22min Status: OK -------------------------------------------------------------------------- Regtest took 1325.00 seconds. -------------------------------------------------------------------------- Fri Jan 17 14:08:33 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-01-17 14:08:33+00:00