StartDate: 2020-07-11 12:12:08+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-pdbg... image not found. #################### Building Image cp2k-pdbg #################### Dockerfile: /tools/docker/Dockerfile.test_pdbg Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-132:gittree-8708245-buildargs-68b329d Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9b20151c95f6 Step 3/9 : WORKDIR /workspace ---> Using cache ---> 09bbb3374bbc Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> d64c83890203 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> eb039ea6269a Step 6/9 : COPY ./scripts/install_regtest.sh . ---> fc3b392d2295 Step 7/9 : RUN ./install_regtest.sh local pdbg ---> Running in afbcb1327728 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container afbcb1327728 ---> 7ae872ebf874 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 4d17ac0924eb Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "pdbg"] ---> Running in b3165f1f8057 Removing intermediate container b3165f1f8057 ---> f38bac23af8b Successfully built f38bac23af8b Successfully tagged gcr.io/cp2k-org-project/img_cp2k-pdbg-arch-132:gittree-0916c5d-buildargs-5408dc4 Pushing image cp2k-pdbg... done. #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Jul 11 12:27:52 UTC 2020 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: QM/MM: Add error message for required COMMENSURATE grids --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.3.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fsanitize=leak -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.5.4/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.5.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/cosma-2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.1/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.5.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.5.4/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -llapack -lblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-9.3.0/bin/gcc --version gcc (GCC) 9.3.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (pdbg) =========== 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 (pdbg) ========== 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 (pdbg) ========= /usr/bin/env python3 --version Python 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=pdbg (make output is written to /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/make.out) make -j 32 ARCH=local VERSION=pdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg : linux-vdso.so.1 (0x00007ffd7116c000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/liblsan.so.0 (0x00007f62d5ba3000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f62d5971000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f62d5726000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f62d51dd000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f62d4fb9000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f62d4b4a000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f62d4910000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f62d4709000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f62d4505000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libstdc++.so.6 (0x00007f62d4126000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f62d3f09000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f62d3cea000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f62d3ad6000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f62d36b3000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f62d34ac000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f62d2f99000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f62d2d76000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f62d2af8000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgfortran.so.5 (0x00007f62d2667000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f62d22c9000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgomp.so.1 (0x00007f62d2093000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgcc_s.so.1 (0x00007f62d1e7b000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libquadmath.so.0 (0x00007f62d1c34000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f62d1843000) /lib64/ld-linux-x86-64.so.2 (0x00007f62d668e000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f62d163b000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f62d0c67000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/test/UNIT/parallel_rng_types_unittest (1 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/UNIT/parallel_rng_types_unittest (1 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/test/UNIT/libcp2k_unittest (2 of 263) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/test/UNIT/grid_collocate_unittest (3 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-corr_dipm (4 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/UNIT/grid_collocate_unittest (3 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-gapw (5 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rs-dhft (6 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sos-mp2-lr (7 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rpa-lr (8 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-lr (9 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/UNIT/libcp2k_unittest (2 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-xastdp (10 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-negf (11 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-negf-fft (12 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa-axk (13 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa-rse (14 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-hirshfeld (16 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SIRIUS/regtest-1 (17 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-embed (18 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pod (19 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 3.59 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.91 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.95 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.75 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.78 sec) HeH-cdft-3.inp 1.197176187909 OK ( 0.99 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-hirshfeld (16 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-1 (20 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144219 OK ( 9.00 sec) H2O-srLDAlrMP2.inp -14.953293495364486 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rs-dhft (6 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-2 (21 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615062 OK ( 3.53 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.12 sec) HeH-cdft-state-2.inp 1.849710970093 OK ( 4.32 sec) HeH-mixed-cdft-1.inp 204.357138289183 OK ( 1.35 sec) HeH-mixed-cdft-2.inp 154.149819064011 OK ( 1.36 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 1.36 sec) HeH-mixed-cdft-8.inp 204.357138289183 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-3 (22 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774931 OK ( 17.93 sec) Cubic_RPA_RSE_H2.inp -1.174785704119250 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa-rse (14 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-diag (23 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660490 OK ( 16.12 sec) H2O-sos-mp2-lr.inp -16.861066997406535 OK ( 14.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sos-mp2-lr (7 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-1 (24 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 7.84 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 27.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-corr_dipm (4 of 263) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-2 (25 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411407423 OK ( 17.54 sec) RPA_AXK_H2O_svd.inp -17.230359328485854 OK ( 17.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa-axk (13 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-3 (26 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621200 OK ( 11.80 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017388 OK ( 5.47 sec) H2O-rpa-axk-lr.inp -16.840956522835782 OK ( 12.77 sec) H2O-rpa-cubic-lr.inp -16.867724875642267 OK ( 14.46 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752287 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rpa-lr (8 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-4 (27 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261778 OK ( 10.09 sec) H2O-mp2-gpw-lr.inp -16.964068900722360 OK ( 6.30 sec) H2O-ri-mp2-lr.inp -16.861821881784500 OK ( 10.59 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031785 OK ( 26.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-lr (9 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-5 (28 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-negf li_chain.inp - OK ( 68.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-negf (11 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-strong (29 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 86.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-negf-fft (12 of 263) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa-2 (30 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 2.84 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.90 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.99 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.27 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.27 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.21 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 1.23 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.24 sec) H2O-xtb-tc2-1.inp -92.315984177511567 OK ( 1.21 sec) H2O-xtb-tc2-2.inp -92.315984177511154 OK ( 1.25 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.75 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.81 sec) h2o_vib.inp 1465.664690 OK ( 3.90 sec) tmol.inp -41.908538858132452 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-4 (27 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-5 (31 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484160 OK ( 0.74 sec) H2O-elpa-redistribute-forced.inp -16.973327966484160 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa-2 (30 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Pimd/regtest-1 (32 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.40 sec) h2o_rtp.inp -5.76549019124210 OK ( 9.51 sec) h2o_emd.inp -5.76683221354590 OK ( 6.61 sec) si8_wan.inp -14.36403406802523 OK ( 2.64 sec) si_kp.inp -14.75266668155251 OK ( 5.63 sec) tmol.inp -41.90853885813242 OK ( 1.35 sec) ch2o.inp -7.84456570305607 OK ( 0.41 sec) ch2o_print.inp -7.84456570305607 OK ( 0.57 sec) ch2o_cube.inp -7.84456570305607 OK ( 2.64 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.78 sec) ch2o_loc.inp -13.55045387785827 OK ( 2.48 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.35 sec) si_print.inp -14.75266668154356 OK ( 5.64 sec) si_band.inp -14.75266668154356 OK ( 4.17 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.60 sec) graphite-stm.inp -7.91352193418834 OK ( 19.43 sec) si_dos.inp -14.75266668154356 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-3 (26 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Pimd/regtest-2 (33 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 2.84 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 5.08 sec) H2O-field.inp - OK ( 19.32 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.24 sec) HF-field.inp -5.62817044142138 OK ( 2.50 sec) HF-field-gopt.inp -5.66007154661390 OK ( 1.85 sec) HF-field-debug.inp - OK ( 16.53 sec) HF-dfilter-debug.inp - OK ( 8.99 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 3.23 sec) HF-dfield.inp -5.66099020966660 OK ( 1.30 sec) HF-dfield-debug.inp - OK ( 8.42 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.28 sec) HF-loc-field-gopt.inp -5.66976248340457 OK ( 2.75 sec) HF-loc-field-debug.inp - OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-2 (25 of 263) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-grad (34 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 53.95 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 60.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-3 (22 of 263) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-2 (35 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 1.80 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 3.70 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 7.03 sec) He2H-cdft-state-2a.inp 1.994632273701 OK ( 6.67 sec) He2H-cdft-state-2b.inp 1.852668458830 OK ( 3.21 sec) He2H-mixed-cdft-1.inp -6.84813719608553 OK ( 2.72 sec) He2H-mixed-cdft-2.inp -7.90368524239072 OK ( 2.80 sec) He2H-mixed-cdft-3.inp -5.78009324693842 OK ( 2.00 sec) He2H-mixed-cdft-4.inp -6.73674733977141 OK ( 11.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-5 (31 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-2 (36 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720717670 OK ( 22.81 sec) bn.inp -50.599959228811855 OK ( 29.02 sec) BNH2-sheet.inp -13.641848377424138 OK ( 29.06 sec) FH-chain.strong.inp -98.638850796748187 OK ( 5.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-strong (29 of 263) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-2 (37 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.45 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.67 sec) ch2o_lsd.inp -7.19650182424154 OK ( 4.56 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.68 sec) tmol.inp -41.90853885813242 OK ( 1.09 sec) h2.inp -1.03458111733093 OK ( 0.78 sec) h2_kab.inp -0.99816595710836 OK ( 0.79 sec) h2o-md.inp -185.14802701162785 OK ( 17.89 sec) h2o_str.inp -5.76547341028038 OK ( 6.73 sec) h2o-atprop.inp -185.16704903779492 OK ( 19.53 sec) h2o-atprop0.inp -187.45499307089005 OK ( 2.90 sec) si_geo.inp -14.55678348978412 OK ( 3.62 sec) si_kp.inp -14.75431646565682 OK ( 46.92 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-1 (24 of 263) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-3 (38 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 21.08 sec) hellium-pbe-4A.inp -4.96152027219926 OK ( 42.15 sec) hellium-pbe-5A.inp -4.96149931118863 OK ( 33.23 sec) ethylene-pbe-4A.inp -26.56120428945598 OK ( 25.87 sec) furane-pbe-4A.inp -80.83277823390867 OK ( 68.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pod (19 of 263) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-p-efield (39 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 57.59 sec) ice.inp -46.31849039724639 OK ( 16.24 sec) ice2.inp -46.30633640910414 OK ( 34.94 sec) Ru_geo.inp -7.01246011344218 OK ( 29.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/xTB/regtest-5 (28 of 263) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-stress (40 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846772 OK ( 3.81 sec) He2-cdft-diag-1.inp -4.526329437291766 OK ( 4.31 sec) He2-cdft-diag-2.inp -4.526329530761108 OK ( 4.50 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 2.43 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.50 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 2.54 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 2.52 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 2.51 sec) He2-mixed-cdft-diag-7.inp 535.869873289157 OK ( 2.55 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112518397 OK ( 3.87 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417668395 OK ( 3.88 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790112619 OK ( 2.56 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520234 OK ( 26.29 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492649 OK ( 23.87 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075443382 OK ( 31.44 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178809 OK ( 29.20 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401422 OK ( 15.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-diag (23 of 263) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa (41 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SIRIUS/regtest-1 Au.inp -147.225566687879393 OK ( 25.79 sec) Fe.inp -253.637351898167140 OK ( 20.90 sec) Fe_dos.inp -253.637351898167140 OK ( 20.71 sec) He-full-potential.inp -2.834735462881005 OK ( 96.05 sec) SrVO.inp -156.376729557256539 OK ( 30.61 sec) LiF.inp -36.658529394729996 OK ( 7.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SIRIUS/regtest-1 (17 of 263) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kg (42 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 18.50 sec) h2o_polar.inp 0.164538039002E+02 OK ( 24.07 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 14.42 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 18.79 sec) h2o_gga.inp 0.163373158129E+02 OK ( 50.10 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 62.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-1 (20 of 263) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ec (43 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331259913E+02 OK ( 55.73 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 58.77 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 21.59 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 69.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-debug-2 (21 of 263) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-4 (44 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918440 OK ( 19.39 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918441 OK ( 19.80 sec) CH3-BP-CAUCHY.inp -7.34857884918438 OK ( 19.69 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959375 OK ( 11.06 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 17.23 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 5.70 sec) O2-triplet-ADMMS.inp -31.32005439213918 OK ( 46.40 sec) MD-1.inp -8.05212222523897 OK ( 38.17 sec) H2-geo-ALL.inp -1.15560300364755 OK ( 22.01 sec) MD-2-ALL.inp -8.05318571872212 OK ( 32.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-gapw (5 of 263) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-8 (45 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 21.72 sec) ch2o_t2.inp 0.241502E+00 OK ( 30.84 sec) ch2o_t3.inp 0.183087E+00 OK ( 18.09 sec) ch2o_t4.inp 0.241502E+00 OK ( 11.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-3 (38 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-3 (46 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106033433 OK ( 14.09 sec) H2O_grad_gpw.inp -16.990049611259838 OK ( 16.28 sec) H2_H2_no_freeHFX.inp -2.307711033963828 OK ( 9.19 sec) O2_dyn.inp -31.519148246528495 OK ( 9.43 sec) O2_dyn_mme.inp 0.50585576 OK ( 21.88 sec) CH_dyn_screen.inp -5.700371305126827 OK ( 11.76 sec) MOM_MP2_geoopt.inp -13.969020182482589 OK ( 14.67 sec) H2O_MD_mme.inp -17.056807611793761 OK ( 17.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-grad (34 of 263) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-3 (47 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550163E-01 OK ( 5.74 sec) H2O_stress_numdiag_mme.inp 7.69447589E-02 OK ( 9.60 sec) H2_stress_num.inp -3.92969740E+00 OK ( 14.22 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 9.76 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 15.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-stress (40 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-5 (48 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 18.77 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110582 OK ( 24.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-3 (47 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx (49 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 9.26 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.11 sec) H2O-B3LYP-full.inp 519.822873 OK ( 26.08 sec) H2O-B3LYP-full-restart.inp - OK ( 1.88 sec) CO-PBE0.inp 519.471902 OK ( 10.87 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 65.71 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.65 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 7.22 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.77 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.77 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.71 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 64.14 sec) CH3-PBE-uks.inp 265.243341 OK ( 83.79 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.42 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-xastdp (10 of 263) done in 328.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-2 (50 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375799 OK ( 12.35 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243685 OK ( 10.81 sec) RI_RPA_CH3.inp -7.415612316027773 OK ( 15.77 sec) RI_RPA_H2O_SYRK.inp -17.145691221375799 OK ( 12.35 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 5.70 sec) RI_RPA_H2O_minimax.inp -17.145691263471001 OK ( 12.50 sec) RI_RPA_H2O_PBE0.inp -17.122863632433315 OK ( 12.77 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055326 OK ( 17.17 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743817 OK ( 6.25 sec) RI_RPA_H2O_svd.inp -17.145632690184602 OK ( 12.29 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845362 OK ( 10.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-rpa (41 of 263) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-7-1 (51 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.51 sec) H2O-sl.inp -16.68704759379985 OK ( 2.09 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 1.73 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 2.18 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 1.64 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-2 (50 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mom-2 (52 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kg H2_MD.inp -3.154884789098480 OK ( 23.28 sec) H2_MD-2.inp -3.154887634978935 OK ( 18.25 sec) H2_MD-3.inp -2.128219439051517 OK ( 12.24 sec) H2-libxc.inp -3.045353063882921 OK ( 1.24 sec) H2-libxc-ot.inp -3.045353063674080 OK ( 4.41 sec) H2-libxc-diag.inp -3.045353063886825 OK ( 2.38 sec) geo-phase-1.inp -2.229629661238848 OK ( 27.00 sec) geo-phase-2.inp - OK ( 0.23 sec) H2_KG-1.inp -3.085715087444323 OK ( 1.36 sec) H2_KG-2.inp -3.226997967576695 OK ( 5.38 sec) H2_H2O-xcLC.inp -18.143825548681033 OK ( 2.42 sec) H2_H2O-xcLLP.inp -18.143534965542109 OK ( 2.33 sec) H2_H2O-xcPW86.inp -18.143043341041878 OK ( 2.40 sec) H2_H2O-xcPW91.inp -18.142668217740251 OK ( 2.46 sec) H2_H2O-xcT92.inp -18.143724635395152 OK ( 2.41 sec) H2_H2O_ks.inp -18.130229623675440 OK ( 5.89 sec) H2_H2O_lsks.inp -18.130225855669227 OK ( 4.73 sec) H2-none.inp -3.359680063189821 OK ( 3.44 sec) H2_H2O-vdW.inp -18.149003391709417 OK ( 2.57 sec) H2_H2O-lri.inp 0.00011458 OK ( 10.79 sec) H2_H2O-kglri.inp -18.315743032895178 OK ( 11.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kg (42 of 263) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw (53 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153569 OK ( 2.74 sec) H2_H2O_ec.inp -18.464108628179293 OK ( 6.72 sec) H2_H2O_ecprim.inp -18.407102543305843 OK ( 5.02 sec) 2H2O_ecmao.inp -34.083890171069811 OK ( 17.61 sec) 2H2O_ecmao2.inp -34.502458683348166 OK ( 126.35 sec) H2O_ec.inp -17.262953794247270 OK ( 3.54 sec) HF_ec_dipole.inp -24.891706036835366 OK ( 9.10 sec) HF_ec_field.inp -24.890870603139501 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ec (43 of 263) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rel (54 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 36.60 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 34.51 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 52.74 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 40.20 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 41.75 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 31.71 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 28.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-2 (37 of 263) done in 273.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-qps (55 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564001 OK ( 4.41 sec) evGW_H2O_PBE.inp -17.052437673841080 OK ( 4.96 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855193743 OK ( 13.32 sec) evGW_OH_PBE.inp -16.414920515692231 OK ( 7.69 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185096158 OK ( 4.42 sec) G0W0_H2O_PBE_periodic.inp -17.144843116424628 OK ( 26.05 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.64 sec) evGW_OH_PBE_svd.inp -16.452864482183926 OK ( 7.70 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671459203 OK ( 4.67 sec) scGW0_H2O_PBE.inp -17.118441200805236 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw (53 of 263) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-1 (56 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360945437 OK ( 49.96 sec) H2O_H2_pbe_mp2.inp -18.317851232515352 OK ( 46.67 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678185788 OK ( 12.37 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805929394 OK ( 77.40 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711876 OK ( 13.97 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558142 OK ( 13.33 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 25.94 sec) H2O_H2_pbe_grid.inp -18.324624974105131 OK ( 42.01 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387246 OK ( 11.32 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378165 OK ( 10.66 sec) H_H_given_embed.inp -0.490806789474779 OK ( 3.14 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164052 OK ( 81.46 sec) H2O_H2_pbe_FAB.inp -18.382658542704071 OK ( 69.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-embed (18 of 263) done in 471.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-1 (57 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 58.35 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 57.43 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.23 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 4.39 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 5.37 sec) w512_pint_piglet.inp 218.99114652708548 OK ( 38.24 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 6.42 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 7.02 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 7.95 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.67 sec) he32_density.inp -2.1415575929544158E-005 OK ( 4.28 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 36.60 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 13.17 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 34.49 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 36.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Pimd/regtest-2 (33 of 263) done in 352.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-3 (58 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328093 OK ( 2.56 sec) H2O_pao_exp.inp -17.202700832967228 OK ( 17.10 sec) H2O_pao_fock.inp -17.202700809207620 OK ( 39.98 sec) H2O_pao_rotinv.inp -17.202692125250287 OK ( 92.15 sec) H2O_pao_eq_prim.inp -17.202700829853733 OK ( 1.20 sec) H2O_pao_gth.inp -17.202684748185614 OK ( 38.86 sec) H2O_pao_exp_cluster.inp -17.202700830166101 OK ( 1.56 sec) H2O_pao_exp_cluster_sp.inp -17.202700570947734 OK ( 1.22 sec) H2O_pao_exp_sp.inp -17.202700246406959 OK ( 1.17 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 36.15 sec) H2O_pao_exp_hybrid.inp -17.202700830086052 OK ( 7.01 sec) H2O_pao_fock_hybrid.inp -17.202700806800458 OK ( 11.58 sec) H2O_pao_rotinv_hybrid.inp -17.202694076265253 OK ( 31.50 sec) H2O_pao_gth_hybrid.inp -17.202681595946512 OK ( 4.17 sec) H2O_ref2.inp -17.202822380855650 OK ( 2.57 sec) H2O_pao_rotinv_restart.inp -17.202811345551908 OK ( 2.43 sec) H2O_pao_check_grad.inp - OK ( 20.18 sec) H2O_pao_mixing.inp -17.204697953018247 OK ( 24.03 sec) H2O_pao_minimal.inp -17.140031230470612 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-2 (36 of 263) done in 357.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-slab (59 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.28 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.39 sec) h2o_pint_qs_nve.inp -17.137404051037048 OK ( 15.15 sec) h2o_pint_qs_nose.inp -17.129537082566621 OK ( 15.12 sec) h2o_pint_qs_nose_restart.inp -17.129536882732687 OK ( 15.50 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.27 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.27 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.27 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.26 sec) he32_only.inp -2.1415575929544158E-005 OK ( 62.09 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 60.07 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 61.27 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 58.62 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 58.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Pimd/regtest-1 (32 of 263) done in 406.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-pseudo (60 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089235 OK ( 2.47 sec) H2O-hfx-2.inp -75.88215405089238 OK ( 2.44 sec) H2O-hfx-3.inp -75.90339016479427 OK ( 2.53 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 8.25 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 8.17 sec) H2O_pw.inp -3.7204188635 OK ( 5.55 sec) H2O_pw_a.inp -3.7270114713 OK ( 5.95 sec) H2O_pw_b.inp -1.9046706475 OK ( 4.83 sec) 4H2O-disk.inp -301.75610704463679 OK ( 10.01 sec) 4H2O-mix-disk-ram.inp -301.75610704463679 OK ( 10.05 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463679 OK ( 20.19 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 22.79 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 13.62 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 14.26 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.92 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.92 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 7.00 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 6.93 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 11.30 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx (49 of 263) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-scc (61 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 8.04 sec) hcn_ts_r.inp 0.0841824084 OK ( 7.90 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 6.92 sec) hcn_ts_fix_e.inp -0.0641024796 OK ( 16.66 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 16.04 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 16.09 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 16.71 sec) hcn_md.inp -16.50121471895403 OK ( 10.80 sec) hcn_meta_coord.inp -16.65113632013808 OK ( 12.24 sec) hcn_meta_chaincoord.inp -16.64019903493699 OK ( 12.06 sec) hcn_meta_chaincoord_kind.inp -16.64019903493699 OK ( 12.01 sec) H2O_meta_pop.inp -17.15519747660246 OK ( 14.29 sec) H2O_meta_langevin.inp -17.16840564121386 OK ( 15.50 sec) Au13ico_mtd.inp -433.32355790140082 OK ( 26.41 sec) Au12_rmsd_AB_mtd.inp -397.79481882174144 OK ( 19.94 sec) Au12_rmsd_A_mtd.inp -397.77606915971785 OK ( 20.14 sec) H2O-tpss_lsd.inp -34.34058398103667 OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-3 (46 of 263) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-scc-2 (62 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861038 OK ( 4.84 sec) H2O-field-gopt-lsd.inp -16.84348812829971 OK ( 8.16 sec) H2O-field.inp -15.90320150373298 OK ( 1.28 sec) H2O-field-lsd.inp -15.92914916395194 OK ( 2.14 sec) HF-field.inp -24.70767796237125 OK ( 11.58 sec) HF-field-gopt.inp -24.70292863028912 OK ( 31.64 sec) HF-field-debug.inp - OK ( 56.97 sec) HF-dfilter-debug.inp - OK ( 27.53 sec) HF-dfield-gopt.inp -24.70417205608702 OK ( 23.02 sec) HF-dfield.inp -24.70404339826429 OK ( 11.29 sec) HF-dfield-debug.inp - OK ( 43.85 sec) HF-loc-field.inp -24.70412191165754 OK ( 12.04 sec) HF-loc-field-gopt.inp -24.72100063320927 OK ( 35.21 sec) HF-loc-field-debug.inp - OK ( 27.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-p-efield (39 of 263) done in 310.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-3 (63 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650722 OK ( 8.75 sec) si8_kerker.inp -31.15224294859120 OK ( 8.95 sec) si8_pulay.inp -31.16058546019471 OK ( 8.75 sec) si8_broy.inp -31.14863007620940 OK ( 8.62 sec) si8_pulay_md.inp -31.16148751713626 OK ( 32.47 sec) si8_pulay_skip.inp -31.16145405092695 OK ( 15.84 sec) si8_pulay_reduce.inp -31.16058546019513 OK ( 8.76 sec) si8_pulay_restore.inp -31.16058546019471 OK ( 8.87 sec) si8_pulay_inverse.inp -31.16058546019445 OK ( 8.92 sec) si8_pulay_inv_dbcsr.inp -31.16058546018996 OK ( 8.64 sec) si8_pulay_off.inp -33.01431207828622 OK ( 8.89 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986726 OK ( 9.04 sec) si8_pulay_mocubes.inp -31.16058546019471 OK ( 8.81 sec) si7c_kerker_test4.inp -32.89092890929146 OK ( 10.82 sec) si7c_kerker_test4_nopmix.inp -32.96309487122837 OK ( 10.47 sec) si7c_pulay_gapw.inp -32.83710556026534 OK ( 13.95 sec) si7c_broy_gapw.inp -32.76991775845807 OK ( 15.67 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208424 OK ( 19.37 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739008 OK ( 3.60 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 18.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-5 (48 of 263) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot (64 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408545 OK ( 19.57 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606963 OK ( 24.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-1 (56 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-1 (65 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.87 sec) si8_broy_stm.inp -30.92831595126394 OK ( 8.02 sec) si8_broy_wc.inp 1902.3464844844 OK ( 5.96 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 9.44 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 8.97 sec) si8_broy_dav_t300.inp -30.97124289408830 OK ( 9.28 sec) si8_broy_dav_t300_r.inp -31.06536104796983 OK ( 13.37 sec) si8_broy_dav_t5000_r.inp -31.15851464125425 OK ( 8.91 sec) si8_broy_dav_t300_lsd.inp -30.97300207097202 OK ( 17.11 sec) si8_broy_std_md.inp -31.06548770703500 OK ( 21.79 sec) si8_broy_dav_md.inp -31.07283550686654 OK ( 22.05 sec) si8_broy_davsparse_md.inp -31.06607603274056 OK ( 20.77 sec) si8_broy_ch.inp -30.95911274385518 OK ( 17.11 sec) mao_1.inp -34.30168601758721 OK ( 18.23 sec) mao_2.inp -34.30168601758721 OK ( 17.93 sec) mao_3.inp -34.30168601758721 OK ( 18.57 sec) mao_4.inp -16.76483187199726 OK ( 19.61 sec) mao_5.inp -17.15424637321075 OK ( 5.26 sec) local_energy.inp -34.30165995965564 OK ( 6.81 sec) local_stress.inp -31.06560242697211 OK ( 26.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-8 (45 of 263) done in 296.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-1 (66 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.58 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.64 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.60 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.83 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.76 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.82 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.81 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.75 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.24 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.49 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.47 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.18 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.32 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.20 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.18 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.22 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.75 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.67 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.00 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.65 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.92 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.96 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.11 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.62 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.69 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.73 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.74 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.67 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.71 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.96 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.82 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 3.04 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 3.04 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 3.01 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.92 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.14 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.14 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 6.79 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.84 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 5.10 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 11.40 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.68 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.65 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.88 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 2.41 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.63 sec) UO2-4x4x4-autofit.inp -948.240950199940926 OK ( 1.78 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.29 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.56 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.30 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.32 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.34 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.31 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-7-1 (51 of 263) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-3 (67 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499793 OK ( 29.18 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505698 OK ( 29.81 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 38.58 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 50.36 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 42.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mom-2 (52 of 263) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.92 sec) H2O-6.inp -17.14603641519600 OK ( 0.80 sec) H2-geo-1.inp -0.58531808516499 OK ( 1.66 sec) H2-geo-2.inp -1.12365243716354 OK ( 5.52 sec) H2-geo-3.inp -1.12364549811055 OK ( 4.68 sec) H2-geo-4.inp -1.09108573600838 OK ( 13.06 sec) H2-geo-5.inp -1.15154865139495 OK ( 28.80 sec) Cu.inp -64.51883502594849 OK ( 1.80 sec) H2O-debug-1.inp -8.12084591824420 OK ( 5.63 sec) H2O-debug-2.inp -16.00183627257293 OK ( 2.34 sec) H2O-debug-3.inp -15.74262975093194 OK ( 1.57 sec) H2O-debug-4.inp -15.74262975093194 OK ( 1.91 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 9.40 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 20.10 sec) H2O-debug-7.inp -34.01122049555112 OK ( 16.80 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.99 sec) test-pdb.inp -115.77996962530945 OK ( 5.29 sec) H2O+SC.inp - OK ( 3.45 sec) spin_restraint.inp -4.63868802466067 OK ( 4.97 sec) H2O-meta_g.inp -17.16168353866057 OK ( 8.55 sec) H2O-meta_hydro.inp -77.65379785769785 OK ( 8.99 sec) H2O-7.inp -17.14737299451046 OK ( 2.84 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 2.19 sec) H2O_wavelet_free2.inp -16.58217277110849 OK ( 2.24 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.80 sec) NO2-EFG-1.inp 0.2895206349752755E+00 OK ( 1.78 sec) H2O-8.inp -16.99998002341538 OK ( 1.49 sec) H2O-9.inp -17.16151288984413 OK ( 10.40 sec) H.inp -0.40345508311902 OK ( 1.88 sec) basis_none_1.inp -17.10569678759882 OK ( 21.48 sec) basis_none_2.inp -17.11076726695866 OK ( 16.48 sec) cell-1.inp -21.0495583581 OK ( 1.68 sec) cell-2.inp -21.0496558677 OK ( 1.52 sec) He3_multi_ddapc.inp -7.33496694531256 OK ( 2.90 sec) N.inp -9.66927782045850 OK ( 1.25 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.13 sec) h2o-otdiag.inp -17.09951347030827 OK ( 5.05 sec) h2o-diag.inp -16.10105776251689 OK ( 0.72 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 1.75 sec) h2o-otdiag-lsd.inp -12.43939517338330 OK ( 5.77 sec) H2O-extpot.inp -17.140002715569160 OK ( 7.22 sec) H-extpot.inp 0.367583149161542 OK ( 2.27 sec) H2O-analytic_vee.inp -17.165089831917129 OK ( 9.62 sec) H2O-read_cube.inp -17.165069594406312 OK ( 5.20 sec) 2H2O_meta_welltemp.inp -34.16302155139712 OK ( 5.14 sec) ND3_meta_welltemp.inp -11.80921591725152 OK ( 2.94 sec) H2O-gapw.inp -17.13880431623733 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-4 (44 of 263) done in 313.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-opt (69 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-3 cc1.inp -45.38964266770524 OK ( 69.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-3 (58 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-block (70 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589269 OK ( 13.78 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460365 OK ( 42.87 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 4.48 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 6.12 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905321 OK ( 41.87 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257261 OK ( 58.59 sec) O2-triplett-ADMMS.inp -31.21968910685231 OK ( 11.39 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-qps (55 of 263) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ls-rtp (71 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 109.53 sec) Ar_2.inp -1055.79170847234082 OK ( 8.38 sec) Ar_3.inp -1055.30526447111265 OK ( 8.39 sec) Al_1_4.inp -8.27931596226243 OK ( 50.36 sec) H_sym.inp - OK ( 4.41 sec) cc1.inp -45.64761389790361 OK ( 60.70 sec) cc2.inp -46.03625569798409 OK ( 62.67 sec) C_bs.inp -11.26359819446578 OK ( 9.92 sec) C_band1.inp -45.08915810850327 OK ( 20.74 sec) C_band2.inp -45.08915810850327 OK ( 19.89 sec) C_band3.inp -45.08903830920737 OK ( 27.55 sec) ccn1.inp 12.8455 OK ( 22.36 sec) ccn2.inp 12.8456 OK ( 28.86 sec) ccn3.inp 3.7586 OK ( 10.84 sec) ccn4.inp 3.7586 OK ( 14.47 sec) cc2_lri.inp -55.63725191834765 OK ( 41.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-2 (35 of 263) done in 515.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest-force-mixing (72 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rel h2o-1.inp -75.93975427735582 OK ( 9.79 sec) h2o-2.inp -75.93978939363940 OK ( 10.02 sec) h2o-3.inp -75.94409355412544 OK ( 35.60 sec) h2o-4.inp -75.95928403944939 OK ( 37.72 sec) h2o-5.inp -75.51398967147742 OK ( 34.52 sec) Hg_rel.inp -19596.66535623369782 OK ( 122.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rel (54 of 263) done in 257.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-xc (73 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418929 OK ( 20.09 sec) H2-block-02.inp -5.92585104418929 OK ( 20.57 sec) H2-block-03.inp -5.92585104418929 OK ( 19.96 sec) H2-block-04.inp -5.92585104418929 OK ( 19.91 sec) H2-block-05.inp -6.05772455352273 OK ( 4.63 sec) H2-block-06.inp -5.79943194410603 OK ( 39.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-block (70 of 263) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-wfn-fitting (74 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 53.86 sec) H2plus2_implicit_md.inp -0.480570779548693 OK ( 37.08 sec) Hplus_dbl_cstr_md.inp -0.240556884153807 OK ( 21.38 sec) H2O_dbl_cstr_otcg.inp -17.21985837789022 OK ( 23.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-1 (66 of 263) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt (75 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.73 sec) geo_opt_cg_2pnt.inp -35.282422123859703 OK ( 0.63 sec) geo_opt_cg_fit.inp -35.282422125840135 OK ( 1.40 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 1.31 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.42 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.37 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 1.43 sec) cell_opt_direct_cg_gold.inp -35.644084195146654 OK ( 3.92 sec) cell_opt_direct_lbfgs.inp -35.644084204264580 OK ( 0.76 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653543 OK ( 4.91 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166318606 OK ( 2.46 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938235 OK ( 5.63 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084198184416 OK ( 4.34 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084185901789 OK ( 1.69 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.27 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.81 sec) cs_geo_opt_cg_fit.inp -34.165775838192253 OK ( 1.93 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.88 sec) cs_geo_opt_lbfgs.inp -34.165775670048291 OK ( 0.37 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.95 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 1.16 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578690 OK ( 3.38 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212128 OK ( 0.53 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.46 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395704244345 OK ( 1.45 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426331 OK ( 2.98 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866208277 OK ( 2.31 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395746760338 OK ( 1.39 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266327 OK ( 0.83 sec) cell_sym_cubic.inp -129.122479135292110 OK ( 2.87 sec) cell_sym_hexagonal.inp -129.052065327597489 OK ( 3.40 sec) cell_sym_monoclinic.inp -129.286370318838294 OK ( 3.31 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702953070 OK ( 3.12 sec) cell_sym_none.inp -129.286370353391675 OK ( 3.31 sec) cell_sym_orthorhombic.inp -129.286369453596762 OK ( 3.02 sec) cell_sym_rhombohedral.inp -129.034371050829151 OK ( 2.51 sec) cell_sym_tetragonal_ab.inp -129.236924344669035 OK ( 2.66 sec) cell_sym_tetragonal_ac.inp -129.221950278988857 OK ( 2.57 sec) cell_sym_tetragonal_bc.inp -129.123186086819572 OK ( 2.55 sec) cell_sym_tetragonal.inp -129.236924344669035 OK ( 2.75 sec) cell_sym_triclinic.inp -129.286370353391675 OK ( 3.47 sec) cell_opt_constraint_none.inp -1210.562919202088324 OK ( 2.30 sec) cell_opt_constraint_xy.inp -1210.460826328313715 OK ( 2.45 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-opt (69 of 263) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-stda (76 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 1.30 sec) NO2_lsd.inp -41.80953286582696 OK ( 3.84 sec) Ar-2.inp -21.04944231395058 OK ( 1.31 sec) Ar-3.inp -21.04610871679241 OK ( 0.81 sec) H2O_tddfpt.inp - OK ( 6.99 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 15.95 sec) Ar-4.inp -21.02354170107190 OK ( 2.32 sec) Ar-5.inp -20.99356122928004 OK ( 1.11 sec) pyridine.inp -57.88808976772811 OK ( 2.56 sec) Ar-12.inp -20.98454527375586 OK ( 0.40 sec) Ar-6.inp -63.10192148105368 OK ( 0.83 sec) Ar-7.inp -63.10192148105187 OK ( 0.83 sec) Ar-8.inp -63.10192148105186 OK ( 0.83 sec) Ar-9.inp -63.29915444324209 OK ( 1.38 sec) Ar-10.inp -63.29916456439322 OK ( 1.12 sec) Ar-11.inp -63.29916456439324 OK ( 1.13 sec) Ar-13.inp -21.19887770475344 OK ( 2.86 sec) K2.inp -0.37652979317666 OK ( 2.31 sec) H2.inp -1.06345574964567 OK ( 0.61 sec) H2O-geoopt.inp -17.15265559026891 OK ( 2.90 sec) H2O-fixed.inp -17.15247383327702 OK ( 2.80 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.84 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.84 sec) H2-inpp.inp - OK ( 0.66 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.95 sec) core_pp_1.inp -17.06757316686474 OK ( 0.51 sec) core_pp_2.inp -16.52445511182576 OK ( 0.72 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.21 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.91 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.60 sec) H2O-none.inp -17.64549062000264 OK ( 0.52 sec) H2O-noheader.inp -17.64549062000264 OK ( 0.51 sec) h4.t1.inp -2.09271001057907 OK ( 0.69 sec) h4.t2.inp -1.16908577343929 OK ( 0.95 sec) h4.t3.inp -2.02728809228922 OK ( 0.91 sec) h4.t4.inp 2.20545334174386 OK ( 0.95 sec) h4.t5.inp -2.09271001057907 OK ( 0.68 sec) h2.t1.inp -1.13667556232085 OK ( 9.30 sec) h2.t2.inp -1.13667556232085 OK ( 8.91 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 36.41 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 1.26 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.28 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.31 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.34 sec) Ne_debug.inp -34.33457110264324 OK ( 4.85 sec) ghost_md.inp 0.00000000000000 OK ( 3.71 sec) hf.inp -19.51410572393320 OK ( 0.51 sec) He_PBE.inp -1.14398524502663 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-1 (65 of 263) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-libxc (77 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 0.90 sec) H+.TI.inp 0.01842623370778 OK ( 0.91 sec) He2H-.inp -0.64219584186801 OK ( 0.82 sec) H+-bloechl.inp 0.01842328533406 OK ( 0.65 sec) He2H-bloechl-md.inp -0.53855807719401 OK ( 1.50 sec) He2H-bloechl.inp -0.33998448719838 OK ( 0.68 sec) H2O-bloechl.inp -17.15579833528901 OK ( 4.50 sec) H2O-bloechl-Spl.inp -17.15578542650924 OK ( 4.80 sec) H2O-bloechl-restraint.inp -17.14839328266607 OK ( 5.24 sec) CN.inp 0.751382 OK ( 0.93 sec) rsgrid-dist-1.inp -1.71460241038283 OK ( 4.59 sec) 2H2O_bsse.inp -0.000221 OK ( 2.33 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.56 sec) 3H2O_bsse.inp -1.271011 OK ( 4.52 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.61 sec) OH-H2O-bsse.inp -0.112213 OK ( 11.94 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 1.99 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.41 sec) H2O-ref-1.inp -17.14023455320298 OK ( 3.36 sec) H2O-ref-2.inp -17.14023455845740 OK ( 1.68 sec) H2O-ata.inp -17.14619638389766 OK ( 1.78 sec) CN-lowdin.inp 1.000000 OK ( 0.91 sec) H-ROKS.inp -0.47437344093798 OK ( 1.17 sec) N-ROKS.inp -9.72861898224371 OK ( 1.46 sec) O2-ROKS.inp -31.86289250218324 OK ( 5.37 sec) H+solv1.inp -0.10460403923655 OK ( 3.41 sec) H2O-solv.inp -14.76967241543436 OK ( 3.88 sec) H2O-solv2.inp -14.76967241543436 OK ( 3.80 sec) H2O-xc_none.inp -13.34544293762803 OK ( 2.93 sec) dynamics.inp -15.53408184308375 OK ( 0.88 sec) CH3OH.inp - OK ( 0.86 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 4.23 sec) rsgrid-dist-3.inp -16.47649111001150 OK ( 4.85 sec) dynamics-2.inp -17.19699427513620 OK ( 3.86 sec) ghost_overlap.inp -17.10554013359496 OK ( 2.53 sec) ghost_overlap_vdw.inp -17.10561530430225 OK ( 2.71 sec) NO2-mulliken.inp 1.000000 OK ( 4.72 sec) NO2-lowdin.inp 1.000000 OK ( 4.83 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 1.44 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 8.97 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577856 OK ( 31.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-3 (63 of 263) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-2 (78 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903202 OK ( 9.76 sec) argon06.inp -85.18920856558482 OK ( 4.96 sec) argon07.inp -85.02497817793962 OK ( 14.97 sec) argon08.inp -85.02306261372570 OK ( 15.02 sec) argon09.inp -85.02787775598863 OK ( 7.26 sec) argon10.inp -85.02786470427054 OK ( 7.35 sec) argon11.inp -84.67837136855189 OK ( 14.41 sec) argon12.inp -84.67843111945400 OK ( 19.14 sec) argon13.inp -84.81673425599575 OK ( 9.07 sec) argon14.inp -84.69943317947224 OK ( 4.30 sec) argon-beef.inp -42.46387625350556 OK ( 19.96 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.69 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.55 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 10.29 sec) dftd3bj_t4.inp -84.2983390350 OK ( 7.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-1 (79 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.67 sec) ch2o-2.inp -5.75087368892707 OK ( 0.23 sec) ch2o-3.inp -5.75463060809440 OK ( 0.82 sec) H+.inp 0.23499952945092 OK ( 0.94 sec) ch2o-4.inp -5.75087369849487 OK ( 0.73 sec) ch2o-5.inp -5.75463063389093 OK ( 2.35 sec) ch2o.inp -5.75087391751536 OK ( 0.23 sec) ch2o-r.inp -5.75087391754637 OK ( 0.17 sec) ch2o-p.inp -5.75087391754637 OK ( 0.26 sec) co.inp -5.04980895105760 OK ( 0.17 sec) h2o-1.inp -130.55701160134802 OK ( 4.16 sec) h2o-2.inp -130.54671457543000 OK ( 3.19 sec) h2o-3.inp -130.53135445145830 OK ( 3.45 sec) h2o-4.inp -130.55701202522698 OK ( 4.16 sec) h2o.inp -130.41378131485652 OK ( 1.66 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 3.64 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.44 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.36 sec) ch2o-ot3.inp -5.74238713882778 OK ( 0.37 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.40 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.33 sec) h2o-5.inp -130.55701160134802 OK ( 4.76 sec) test-lsd.inp -5.75878702495209 OK ( 1.79 sec) fa_atprop.inp -5.75463073188988 OK ( 0.62 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.22 sec) h2o_atprop.inp -130.55609411129305 OK ( 12.61 sec) h2o_md.inp -130.43511524968503 OK ( 7.91 sec) h2o_emd.inp -4.06522754234819 OK ( 5.26 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.94 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 6.97 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 3.69 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.74 sec) h2o_disp1.inp -130.41378131485652 OK ( 2.42 sec) h2o_disp2.inp -130.75835613183926 OK ( 2.05 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.30 sec) h2o-6.inp -131.25337252595807 OK ( 8.38 sec) h2o-7.inp -131.26536755467669 OK ( 12.61 sec) h2o-atprop1.inp -130.77763634728421 OK ( 12.65 sec) h2o-atprop2.inp -131.68099550861828 OK ( 12.72 sec) h2o-atprop3.inp -131.33465894123023 OK ( 8.42 sec) c_kp1.inp -13.76936383448731 OK ( 18.70 sec) c_kp2.inp -13.76786043591555 OK ( 13.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-scc (61 of 263) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-2 (80 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.71 sec) base2.inp -4.08611630192435 OK ( 14.34 sec) base3.inp -4.08519715577319 OK ( 25.78 sec) str1.inp -4.08612900850098 OK ( 12.79 sec) str2.inp -32.67544573650540 OK ( 73.69 sec) str3.inp -4.08521550626912 OK ( 78.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-scc-2 (62 of 263) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-12 (81 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot C2H4-init.inp -12.67942273926136 OK ( 0.81 sec) C2H4.inp -13.40449179131760 OK ( 4.16 sec) He2_ddapc_constraint.inp -5.12409717641128 OK ( 5.54 sec) He2_ddapc_constraint-2.inp -45.93908664732391 OK ( 5.54 sec) He2_ddapc_constraint-3.inp -6.83736408100195 OK ( 7.16 sec) He2_none.inp -5.14307655580281 OK ( 2.75 sec) He2_none_full_all.inp -5.14633419449071 OK ( 6.52 sec) He2_none_full_single.inp -5.14635296460537 OK ( 5.95 sec) He2_none_full_inverse.inp -5.14635321491373 OK ( 5.89 sec) He2_lumos.inp - OK ( 15.82 sec) H2O-geo-ot-evals.inp -16.79779859561362 OK ( 2.23 sec) H2O-geo-ot-mols.inp -33.56384349082556 OK ( 3.73 sec) H2O-geo-ot-pdos.inp -17.11010057083336 OK ( 7.93 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 6.47 sec) H2O-geo-pdos_comp.inp -17.11090886166297 OK ( 10.24 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 12.36 sec) H2O-geo-pdos_comp_list.inp -17.11090886166297 OK ( 10.37 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 6.95 sec) sic_ddapc_rt.inp -13.49756236391402 OK ( 2.78 sec) He2_ddapc_constraint-4.inp -5.11306984458405 OK ( 5.50 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 30.81 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115983 OK ( 16.12 sec) sic_energy.inp -16.68885651353234 OK ( 1.25 sec) C2H4-elf.inp -13.40989428421622 OK ( 2.82 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.45 sec) He_a_xz.inp -2.79892418663775 OK ( 0.45 sec) He_a_yz.inp -2.79892418663775 OK ( 0.47 sec) He_a_xy.inp -2.79892418663775 OK ( 0.48 sec) He_a_x.inp -2.79892988624896 OK ( 0.43 sec) He_a_y.inp -2.79892988624896 OK ( 0.49 sec) He_a_z.inp -2.79892988624896 OK ( 0.43 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 6.41 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot (64 of 263) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lvlshift (82 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 8.89 sec) wfn_mix_1.inp -16.04727679178658 OK ( 3.92 sec) wfn_mix_2.inp -17.19408422718459 OK ( 17.40 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 13.96 sec) wfn_mix_loc-1.inp -16.86459883778832 OK ( 6.31 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 13.65 sec) wfn_mix_loc_mark-1.inp -16.75084004876580 OK ( 4.34 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 13.15 sec) H2O-delta-01.inp -16.81088193411486 OK ( 31.89 sec) H2O-delta-02.inp -17.17819891050900 OK ( 14.97 sec) H2O-delta-03.inp -16.81088185881686 OK ( 30.91 sec) H2O-delta-04.inp -17.17819854564585 OK ( 15.02 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 12.33 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-3 (67 of 263) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-plus_u (83 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 2.18 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 2.12 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 9.98 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 10.43 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 2.64 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 2.63 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 11.08 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 2.53 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 2.95 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 6.66 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 10.78 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt (75 of 263) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-3 (84 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227595 OK ( 30.57 sec) C-HF-q4-semi.inp 7.4532331399 OK ( 15.79 sec) C-rsPBE-q4-semi.inp 7.3738759180 OK ( 16.82 sec) C-rsPBE-q4-num.inp 7.3738759515 OK ( 9.76 sec) C-rsPBE-q4-num-herm.inp 7.3738759276 OK ( 7.14 sec) H-B3LYP-q1.inp 2.5428629884 OK ( 25.87 sec) O-B97-q6.inp 30.4819187605 OK ( 24.73 sec) O-PBE0-q6.inp 2055.4451183245 OK ( 53.07 sec) O_KG.inp 0.9385716529E-01 OK ( 0.12 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.13 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.46 sec) C_nlcc_3.inp 21.5262169274 OK ( 9.65 sec) C_nlcc_4.inp 1463.9093962978 OK ( 49.82 sec) upf1.inp -5.352864657647 OK ( 0.94 sec) upf2.inp -5.363886120382 OK ( 0.75 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.62 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.64 sec) C_grb.inp -5.360945665362 OK ( 0.86 sec) Li_NLCC.inp 0.5527955347 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-pseudo (60 of 263) done in 272.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-4 (85 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055972 OK ( 7.58 sec) H2O-ls-emd-ewindow.inp 0.05293807927566 OK ( 5.36 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 2.87 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 3.02 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 5.56 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 1.42 sec) H2O-ls-emd-scf-restart.inp -17.08906866055972 OK ( 1.99 sec) H2O-ls-emd-mcweeny.inp -17.08906866055972 OK ( 6.62 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336620 OK ( 2.11 sec) emd-KG.inp -18.11820168769539 OK ( 4.34 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 3.87 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.52 sec) H2O-ls-emd-mixing.inp -17.08894042536477 OK ( 12.31 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816930 OK ( 85.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ls-rtp (71 of 263) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-1 (86 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.06 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.05 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.06 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443195058 OK ( 21.02 sec) 3H2_PBE.inp -0.79527067237622 OK ( 36.24 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 20.61 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 38.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-xc (73 of 263) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw-ic-model (87 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 59.42 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 59.58 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 58.64 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 61.65 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 53.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-slab (59 of 263) done in 298.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-md (88 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-1 c_1.inp -45.10384660417725 OK ( 18.97 sec) c_2.inp -45.68042106170510 OK ( 32.73 sec) c_3.inp -45.66762356227679 OK ( 22.16 sec) c_4.inp -45.66762356227679 OK ( 22.51 sec) c_5.inp -46.02680478900020 OK ( 13.30 sec) c_6.inp -45.65758013574261 OK ( 12.96 sec) c_gapw.inp -302.06260709152025 OK ( 31.95 sec) c_gapwxc.inp -45.66746891705027 OK ( 27.36 sec) cn_1.inp -49.27303752713987 OK ( 32.14 sec) c_dos.inp -45.65699752126626 OK ( 100.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kp-1 (57 of 263) done in 325.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-1 (89 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 10.28 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 27.08 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 6.01 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.38 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.47 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 4.63 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 9.95 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 4.57 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.68 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 5.89 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.61 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 7.45 sec) water_xTB.inp 0.185374E+00 OK ( 15.55 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 16.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-tddfpt-stda (76 of 263) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-mp2 (90 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 28.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw-ic-model (87 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-2 (91 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 132.21 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 28.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest-force-mixing (72 of 263) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nonortho (92 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886989 OK ( 43.02 sec) H2O_mixed_periodic_planar.inp -17.23057683721645 OK ( 48.73 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 26.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-2 (78 of 263) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-4 (93 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071311 OK ( 18.35 sec) CH3-PBE0.inp -7.36936246287960 OK ( 13.90 sec) CH3-PBE0_TC.inp -7.35880126707137 OK ( 31.12 sec) CH4-HSE06.inp -8.07752172778769 OK ( 11.56 sec) CH4-HSE06_2.inp -8.07752172778769 OK ( 11.56 sec) CH4-HSE06_TC_2.inp -8.07752172778769 OK ( 18.52 sec) CH4-rsLDA.inp -8.07876568953431 OK ( 13.66 sec) CH4-PBE0.inp -8.07859057522736 OK ( 8.90 sec) CH4-PBE0_TC.inp -8.06493647354285 OK ( 18.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-wfn-fitting (74 of 263) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest (94 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205329418 OK ( 0.71 sec) H2O-qmmm-gauss-1.inp -16.70851092184205 OK ( 10.99 sec) H2O-qmmm-gauss-2.inp -16.86188849951924 OK ( 1.67 sec) H2O-qmmm-gauss-3.inp -16.83342020737268 OK ( 1.86 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.35 sec) H2O-qmmm-gauss-5.inp -16.86188849951924 OK ( 1.57 sec) H2O-qmmm-gauss-6.inp -16.78375982393496 OK ( 1.59 sec) H2O-qmmm-gauss-7.inp -16.89896479548758 OK ( 1.67 sec) H2O-qmmm-gauss-8.inp -16.87501328403098 OK ( 1.57 sec) H2O-qmmm-gauss-9.inp -16.69361998788365 OK ( 1.37 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 1.18 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.07 sec) H2O-qmmm-gauss-12.inp -16.85836829399433 OK ( 1.55 sec) H2O-qmmm-gauss-13.inp -16.67363982385617 OK ( 3.01 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 2.43 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 7.37 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.77 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.23 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.22 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 5.27 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 5.08 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 31.00 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358950 OK ( 44.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-1 (79 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-7-2 (95 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 14.27 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 14.24 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 14.58 sec) c2h2-gpw-off.inp 0.261219 OK ( 14.04 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 13.99 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 13.95 sec) c2h2-gpw-restore.inp -12.47387109223792 OK ( 14.16 sec) c2h2-gpw-restore.inp 0.261219 OK ( 14.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lvlshift (82 of 263) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-uks-1 (96 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 8.16 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825748 OK ( 6.19 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541993 OK ( 6.08 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825748 OK ( 5.99 sec) MD-1.inp -8.09070010111082 OK ( 23.74 sec) MD-2_OT.inp -8.08815690678401 OK ( 23.56 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 24.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-4 (85 of 263) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-periodic (97 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012367 OK ( 25.36 sec) Ar_mixed_planar.inp -21.07446762463940 OK ( 22.00 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739742 OK ( 3.72 sec) Ar_spatial_dep_dielec.inp -33.08869360711056 OK ( 17.26 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132522 OK ( 48.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-3 (84 of 263) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-4 (98 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.56 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.53 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.25 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.23 sec) water_massive.inp -0.643671130135E+01 OK ( 1.08 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.59 sec) acn-3.inp - OK ( 1.35 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.33 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.30 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.31 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.31 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.31 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.62 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.90 sec) test_pair.inp -0.138093943980071 OK ( 0.10 sec) test_ub1.inp 3.217393655177664 OK ( 0.05 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 1.73 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.49 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.47 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.41 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.30 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.32 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.63 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.62 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.61 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.52 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.34 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.36 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.38 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.38 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.46 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.50 sec) interface.inp -0.582242994901E+00 OK ( 0.24 sec) interface-2.inp - OK ( 0.20 sec) mfi_geo.inp 0.1229559807 OK ( 1.35 sec) mfi_geo2.inp 0.0119785072 OK ( 2.09 sec) mfi_geo3.inp 0.0000039863 OK ( 2.65 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.18 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.14 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.09 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.11 sec) argon_opt_cell.inp -0.1961398081 OK ( 35.19 sec) argon_opt_cell_ks.inp -0.1951725995 OK ( 30.10 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.88 sec) Si_tersoff.inp -4.9278652447 OK ( 3.92 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.78 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.80 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.35 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.36 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-12 (81 of 263) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw (99 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142588 OK ( 4.00 sec) H2O-rks-otcg.inp 0.00810424618364 OK ( 5.10 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 4.35 sec) H2O-uks-otcg.inp 0.00708256745140 OK ( 7.94 sec) H2O-rks-diag-mulliken.inp 0.04016461164778 OK ( 4.13 sec) H2O-rks-otcg-mulliken.inp 0.04016161475560 OK ( 6.05 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 4.58 sec) H2O-uks-otcg-mulliken.inp 0.04340807277630 OK ( 6.93 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.83 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.62 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 2.70 sec) H2O-uks-otcg-lowdin.inp 0.03279099850884 OK ( 3.22 sec) H2O-rks-u_ramping.inp 0.04016157901377 OK ( 12.49 sec) H2O-uks-u_ramping.inp 0.04016672562910 OK ( 20.82 sec) H2O-rks-u_ramping_reset.inp 0.04016030365207 OK ( 16.98 sec) H2O-uks-u_ramping_reset.inp 0.04016518519342 OK ( 27.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-plus_u (83 of 263) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-6 (100 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-1 Ac.inp -24338.791030113953 OK ( 0.13 sec) Ag.inp -5315.691187428914 OK ( 0.63 sec) Al.inp -242.815232497788 OK ( 0.38 sec) Am.inp -30427.792798442024 OK ( 0.78 sec) Ar.inp -526.694446799818 OK ( 0.33 sec) As.inp -2260.822276847683 OK ( 0.55 sec) At.inp -21838.167125322674 OK ( 0.12 sec) Au.inp -19017.203789897958 OK ( 0.23 sec) Ba.inp -8135.267022793084 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252628 OK ( 0.80 sec) B.inp -24.642996122822 OK ( 0.41 sec) Bk.inp -29092.102935137129 OK ( 0.43 sec) Br.inp -2573.230344502086 OK ( 0.11 sec) Ca.inp -36.624348718726 OK ( 0.14 sec) Cd.inp -4755.162250522528 OK ( 0.06 sec) Ce.inp -7580.953295739564 OK ( 0.34 sec) Cf.inp -32945.088998310341 OK ( 0.18 sec) C.inp -37.800453482379 OK ( 0.32 sec) Cl.inp -12.014421996940 OK ( 0.14 sec) Cm.inp -32145.587504854808 OK ( 0.20 sec) Co.inp -1380.064008932946 OK ( 0.32 sec) Cr.inp -1048.280115347612 OK ( 0.35 sec) Cs.inp -7783.852858866980 OK ( 0.54 sec) Cu.inp -1660.947580362262 OK ( 0.59 sec) Dy.inp -12424.359254432282 OK ( 0.48 sec) Er.inp -13365.376348109563 OK ( 0.41 sec) Es.inp -28975.418149043038 OK ( 0.07 sec) Eu.inp -11038.900942216123 OK ( 0.44 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.11 sec) Fm.inp -31274.345815344714 OK ( 0.39 sec) Fr.inp -24256.533496930424 OK ( 0.44 sec) Ga.inp -141.305136524845 OK ( 0.16 sec) Gd.inp -10382.687670791551 OK ( 0.36 sec) Ge.inp -2076.605271023547 OK ( 0.79 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084743 OK ( 0.26 sec) Hg.inp -18489.969415112228 OK ( 0.84 sec) H.inp -0.457648648451 OK ( 0.06 sec) Ho.inp -12061.463640656413 OK ( 0.45 sec) I.inp -6277.337937891356 OK ( 0.06 sec) In.inp -5742.002592064518 OK ( 0.51 sec) Ir.inp -16809.392853649297 OK ( 0.57 sec) K.inp -599.894767798057 OK ( 0.06 sec) Kr.inp -1202.238539503364 OK ( 0.15 sec) La.inp -8907.178393447974 OK ( 0.16 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558659 OK ( 0.25 sec) Lu.inp -13847.754838319994 OK ( 0.18 sec) Md.inp -32034.920390459138 OK ( 0.25 sec) Mg.inp -199.838235999810 OK ( 0.07 sec) Mn.inp -1148.426745992362 OK ( 0.32 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 0.83 sec) Nb.inp -3788.706944734592 OK ( 0.31 sec) Nd.inp -9285.360557295486 OK ( 0.83 sec) Ne.inp -128.741292431383 OK ( 0.63 sec) Ni.inp -1507.584369129007 OK ( 0.61 sec) N.inp -54.324392743876 OK ( 0.16 sec) No.inp -32781.062987846926 OK ( 0.17 sec) Np.inp -26324.227023421801 OK ( 0.17 sec) O.inp -74.916452218172 OK ( 0.15 sec) Os.inp -16293.593739778893 OK ( 0.31 sec) Pa.inp -25009.637645804214 OK ( 0.31 sec) Pb.inp -19523.620036653538 OK ( 0.60 sec) Pd.inp -4937.941493761913 OK ( 0.62 sec) P.inp -341.025422074613 OK ( 1.01 sec) Pm.inp -9651.249736044885 OK ( 0.41 sec) Po.inp -20670.502303047509 OK ( 0.37 sec) Pr.inp -8895.969300207909 OK ( 0.32 sec) Pt.inp -16995.855824396458 OK ( 0.29 sec) Pu.inp -27028.459891878851 OK ( 0.70 sec) Ra.inp -14723.104398983745 OK ( 0.15 sec) Rb.inp -2936.319637163685 OK ( 0.57 sec) Re.inp -15779.783125021453 OK ( 0.17 sec) Rh.inp -4682.991529519679 OK ( 0.11 sec) Rn.inp -21819.776384259403 OK ( 0.86 sec) Ru.inp -4438.882360361491 OK ( 0.36 sec) Sb.inp -6310.230407621433 OK ( 0.29 sec) Sc.inp -758.665287388328 OK ( 0.24 sec) Se.inp -2401.120959563852 OK ( 0.45 sec) Si.inp -289.360567005379 OK ( 0.33 sec) S.inp -398.093297681921 OK ( 0.33 sec) Sm.inp -10038.122558654826 OK ( 0.62 sec) Sn.inp -6019.814831869667 OK ( 0.36 sec) Sr.inp -3129.388218546496 OK ( 0.28 sec) Ta.inp -14795.474901677411 OK ( 0.42 sec) Tb.inp -11229.649115708400 OK ( 0.24 sec) Tc.inp -4206.714144398890 OK ( 0.20 sec) Te.inp -6614.277191170423 OK ( 0.50 sec) Th.inp -24362.665311389988 OK ( 0.56 sec) Ti.inp -849.069869775763 OK ( 0.39 sec) Tl.inp -18964.980392422698 OK ( 0.21 sec) Tm.inp -12943.673231341221 OK ( 0.63 sec) U.inp -25598.130377186106 OK ( 1.11 sec) V.inp -941.660675122608 OK ( 0.11 sec) W.inp -15283.018032218397 OK ( 0.40 sec) Xe.inp -5307.534782330821 OK ( 0.31 sec) Yb.inp -13395.794054369198 OK ( 0.23 sec) Y.inp -3333.557345854187 OK ( 0.18 sec) Zn.inp -1699.535304184785 OK ( 0.12 sec) Zr.inp -3536.662607697579 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-1 (86 of 263) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-1 (101 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324513 OK ( 15.94 sec) RI_MP2_H2O_MME.inp -17.054236987682277 OK ( 3.70 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399838774 OK ( 12.03 sec) RI_MP2_CH3.inp -7.284101370683598 OK ( 7.82 sec) opt_basis_O_ext_init.inp -0.09704622672814 OK ( 12.20 sec) opt_basis_O_auto_gen.inp -0.09700205359342 OK ( 13.21 sec) opt_basis_O_num_func.inp -0.09706552555369 OK ( 11.98 sec) RI_MP2_CH3_auto.inp -7.283986189880862 OK ( 7.79 sec) RI_MP2_H2O_svd.inp -17.049450983956834 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-mp2 (90 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-cdft (102 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 41.41 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 40.96 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272435 OK ( 41.03 sec) si8_noort_broy_wc_direct_ene.inp 555.1771779341 OK ( 42.18 sec) si8_lsd_broy_stm.inp -30.92831595126388 OK ( 12.79 sec) si8_lsd_broy_wc_ene.inp 1440.4655686636 OK ( 10.14 sec) si8_lsd_broy_wc.inp 2032.3788472733 OK ( 10.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-2 (80 of 263) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-2-2 (103 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916424 OK ( 1.74 sec) H2_pao_exp.inp -1.160920889695197 OK ( 24.16 sec) H2_pao_fock.inp -1.160920879099831 OK ( 21.32 sec) H2_pao_rotinv.inp -1.160920882475866 OK ( 6.36 sec) H2_pao_gth.inp -1.160920853943333 OK ( 13.98 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 9.22 sec) H2_pao_exp_checkgrad.inp - OK ( 3.33 sec) H2_pao_fock_checkgrad.inp - OK ( 6.50 sec) H2_pao_rotinv_checkgrad.inp - OK ( 3.93 sec) H2_pao_gth_checkgrad.inp - OK ( 12.68 sec) H2_pao_fock_checkforces.inp - OK ( 6.40 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.30 sec) H2O_hybrid_ML.inp -17.187378917492026 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-1 (89 of 263) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-1 (104 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207358806 OK ( 25.56 sec) almo-md-full-x-then-scf.inp -136.986095054994564 OK ( 37.84 sec) almo-md-no-aspc.inp -136.473484272131657 OK ( 13.20 sec) xalmo-scf-md.inp -136.705599283542483 OK ( 25.47 sec) almo-md.inp -136.622582484214661 OK ( 14.39 sec) almo-md-wannier.inp -136.473478973447754 OK ( 10.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-md (88 of 263) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-1 (105 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581172 OK ( 6.41 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 7.89 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 7.43 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 15.93 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581173 OK ( 4.77 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997514 OK ( 5.41 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 14.15 sec) H2O-tpssx_libxc.inp -33.88300963208539 OK ( 4.73 sec) diamond_br89_libxc_uks.inp -11.06581614908335 OK ( 113.15 sec) diamond_br89_libxc.inp -11.06581614908335 OK ( 55.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-libxc (77 of 263) done in 246.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-4 (106 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.25 sec) mol.inp -0.713831957463E+02 OK ( 27.82 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.55 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.47 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.12 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.14 sec) water_3_fdbg.inp -348.94150458005089 OK ( 2.79 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.34 sec) water_3_full.inp -12.8190719912 OK ( 1.87 sec) water_3_full_num.inp -12.8190719693 OK ( 1.74 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.25 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.48 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.49 sec) zwitt.inp -0.336338875788E+02 OK ( 6.95 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 10.94 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 10.03 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 9.40 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest (94 of 263) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kind (107 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nonortho graphite.inp -0.195249325152E+02 OK ( 2.72 sec) graphite2.inp -0.197272966931E+02 OK ( 2.88 sec) graphite3.inp -0.195249325152E+02 OK ( 2.66 sec) graphite-stm.inp - OK ( 26.94 sec) graphite-lumo.inp -15.517030 OK ( 6.99 sec) graph_b111.inp 2.15956188E+01 OK ( 37.61 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 61.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nonortho (92 of 263) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-polar (108 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.79 sec) CH4-PBE0_TC.inp -7.94392207394996 OK ( 7.50 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 9.39 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 14.64 sec) CH4-PBE0_TC_LRC.inp -7.96099821193447 OK ( 10.38 sec) farming-1.inp - OK ( 15.95 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853565 OK ( 2.08 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 14.75 sec) wB97X-V.inp -1.11098988553847 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-4 (98 of 263) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-5 (109 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.36 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.31 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.57 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.53 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.65 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.80 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.68 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105920 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.76 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.82 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.82 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.54 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.92 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.26 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 1.04 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309429 OK ( 1.27 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.70 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 1.32 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.52 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.56 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.72 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.73 sec) UO2-2x2x2-cascade-1.inp -77.223324647984811 OK ( 3.80 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.61 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.37 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.39 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070651 OK ( 0.37 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853711 OK ( 6.52 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850187 OK ( 0.46 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.44 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.35 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.68 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.89 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.34 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-7-2 (95 of 263) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-1 (110 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.92 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 4.01 sec) H2O-coul-0.inp -76.02314790926957 OK ( 3.00 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.83 sec) CH3-trunc-auto.inp -39.13005530524275 OK ( 5.51 sec) CH3-trunc-1.inp -39.36116309745149 OK ( 7.47 sec) CH3-trunc-auto-md.inp -0.387264301929E+02 OK ( 12.50 sec) CH3-coul-0.inp -39.39910229689069 OK ( 6.92 sec) h2o-respa.inp -76.02310918725252 OK ( 33.29 sec) h2o-respa_restart.inp -76.02267217093622 OK ( 21.53 sec) H2O-id-auto.inp -88.00800458675090 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-periodic (97 of 263) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-2 (111 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 9.74 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 10.64 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 9.69 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.66 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 10.57 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 10.96 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 10.74 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 10.75 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 9.81 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 10.69 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 10.79 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 10.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-uks-1 (96 of 263) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-1 (112 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-4 CO.inp -111.98853660284685 OK ( 2.00 sec) CO_xastpxfh.inp -92.34078808083936 OK ( 5.79 sec) CO_xastpxfh_locall.inp -92.76703520816126 OK ( 7.42 sec) CO_xastpxfh_150Ry.inp -92.84739365620374 OK ( 8.77 sec) CO_xastpxfh_pdos.inp -92.34078808083936 OK ( 7.45 sec) H2O_gpw.inp -17.10774257570871 OK ( 6.62 sec) Ne-BP.inp -128.04346037104054 OK ( 9.16 sec) H2O_gpw_full_gapw.inp -17.10774257570871 OK ( 6.58 sec) H2O_Onopaw.inp -17.10774257570871 OK ( 6.35 sec) H2O_allnopaw.inp -16.14000416629058 OK ( 59.48 sec) H2O_Hnopaw_pp.inp -14.67461500144418 OK ( 1.50 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.92 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.94 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.13 sec) H2O_Onopaw_gop.inp -17.10699808931145 OK ( 5.58 sec) Fe.inp -1169.32261586006098 OK ( 1.56 sec) H2O_constant_extpot_GAPW.inp -17.15693243216045 OK ( 7.05 sec) H2O_uniform_efield_GAPW.inp -17.15696477358604 OK ( 9.41 sec) O2_xas_beta_spin.inp -20.79715367779683 OK ( 14.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-4 (93 of 263) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-4 (113 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942864 OK ( 4.42 sec) HeH-water-cdft-state-1.inp - OK ( 21.26 sec) HeH-water-cdft-state-2.inp - OK ( 14.54 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 6.33 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 8.66 sec) HeH-water-mixed-cdft-3.inp -2.564762048111621 OK ( 16.45 sec) HeH-water-mixed-cdft-4.inp -2.564762048192964 OK ( 22.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-cdft (102 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-4 (114 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725428748 OK ( 10.61 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 12.33 sec) Ar_mixed_cuboidal.inp -21.07447022552281 OK ( 24.42 sec) Ar_mixed_cylindrical.inp -21.07447169544829 OK ( 23.95 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 3.10 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467269 OK ( 3.12 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550721 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-1 (105 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-3 (115 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.44 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.43 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.39 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.03 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.54 sec) no-gapw-1.inp 0.243661E+04 OK ( 10.06 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.50 sec) no-gapw-3.inp 0.135135E+05 OK ( 5.84 sec) no-gapw-4.inp 0.380130E+03 OK ( 9.34 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.16 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.67 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.55 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 10.40 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 10.87 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.42 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.63 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.73 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.78 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 2.33 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.90 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 6.12 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-6 (100 of 263) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-2 (116 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649561841 OK ( 8.28 sec) almo-no-deloc.inp -137.557304847839760 OK ( 7.16 sec) s-almo-no-deloc.inp -376.100811039360678 OK ( 14.77 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343565 OK ( 16.48 sec) FH-chain.inp -98.108319996508982 OK ( 7.86 sec) ion-pair.inp -115.006279639494892 OK ( 70.37 sec) LiF.inp -127.539319485633470 OK ( 30.78 sec) zero-electron-frag.inp -98.728605260076463 OK ( 13.35 sec) matrix-iterate.inp -127.379124535162504 OK ( 39.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-2 (91 of 263) done in 218.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-3 (117 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 13.36 sec) H2_dist_0.9_pao.inp -1.153696829899686 OK ( 14.12 sec) H2_dist_1.2_pao.inp -1.105593015895810 OK ( 11.67 sec) H2_dist_0.9_GP.inp -1.153605590906678 OK ( 1.13 sec) H2_dist_0.9_NN.inp -1.153602373738771 OK ( 3.94 sec) H2_dist_0.9_LAZY.inp -1.153510619362904 OK ( 1.15 sec) H2_GP_pot_checkforces.inp - OK ( 8.28 sec) H2_GP_overlap_checkforces.inp - OK ( 7.17 sec) H2_GP_r12_checkforces.inp - OK ( 8.07 sec) H2_LAZY_checkforces.inp - OK ( 7.96 sec) H2_NN_r12_checkforces.inp - OK ( 10.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-4 (106 of 263) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hole-funct (118 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488259724 OK ( 4.43 sec) ZrF2-PM6.inp -986.05934590953825 OK ( 1.57 sec) Hg_cat.inp -17.60873200000000 OK ( 0.42 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.09 sec) Fe2.inp -841.18110698087821 OK ( 0.89 sec) FeC.inp -545.05816363206475 OK ( 0.39 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.59 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.52 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.69 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341670 OK ( 4.18 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259724 OK ( 4.59 sec) CH3Cl2.inp -675.24590158166939 OK ( 2.71 sec) c2h5cl.inp -567.95662868872796 OK ( 23.12 sec) sio2.inp -655.26147156432000 OK ( 7.66 sec) stp1.inp -1789.84713338782581 OK ( 0.37 sec) stp2.inp -1866.80999960499639 OK ( 0.48 sec) stp3.inp -1830.57737362865964 OK ( 0.46 sec) stp4.inp -1855.59205973407916 OK ( 0.43 sec) stp6.inp -1789.84713338782581 OK ( 0.36 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 4.57 sec) zn_1w_debug.inp -329.29454943702598 OK ( 21.48 sec) H2O-32.inp -10178.11028409515893 OK ( 8.23 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.73 sec) 2h2o_disp1.inp -649.05174548613320 OK ( 0.30 sec) 2h2o_disp2.inp -649.05174548613320 OK ( 0.32 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-2-2 (103 of 263) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/MC/regtest (119 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703270 OK ( 19.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sccs-2 (116 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-2 (120 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 2.68 sec) H2O-print.inp -17.13993294347305 OK ( 6.71 sec) H2O-OT-1.inp -17.13993288711854 OK ( 3.18 sec) H2O-OT-2.inp -17.13993271169240 OK ( 2.77 sec) H2O-OT-3.inp -17.14010565296118 OK ( 9.97 sec) H2O-OT-4.inp -17.13983663796181 OK ( 1.60 sec) H2O-OT-5.inp -17.14028120016572 OK ( 0.93 sec) H2O-OT-6.inp -17.14023441038939 OK ( 5.22 sec) H2-1.inp -0.81434928939885 OK ( 4.92 sec) H2-2.inp -0.80551808334119 OK ( 4.29 sec) H2-3.inp -0.81893458480537 OK ( 4.81 sec) Ar-14.inp -20.95260103651541 OK ( 0.56 sec) Ar-15.inp -20.94915328744440 OK ( 0.83 sec) Ar-16.inp -20.95260103651541 OK ( 0.58 sec) Ar-17.inp -20.94915310647808 OK ( 0.66 sec) Ar-18.inp -20.95260103651541 OK ( 0.55 sec) Ar-19.inp -20.94915329488926 OK ( 0.75 sec) Ar-20.inp -20.95260103651541 OK ( 0.57 sec) Ar-21.inp -20.94915329581157 OK ( 0.71 sec) H2O-7.inp -16.61131960956055 OK ( 0.73 sec) H2O-8.inp -16.81098263922690 OK ( 3.19 sec) H2O-9.inp -16.81101028393628 OK ( 1.91 sec) H2O-10.inp -16.81101154661030 OK ( 2.06 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 5.03 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 4.14 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 5.79 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 5.57 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 2.81 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 2.71 sec) H2O-bs_input.inp -17.13993294347305 OK ( 2.57 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 5.14 sec) H2O-broyden-2.inp -17.16049547987245 OK ( 5.21 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 4.39 sec) H2O-magnetic.inp 0.00000000 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-1 (101 of 263) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-bs (121 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414042 OK ( 1.74 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 2.23 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.80 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.97 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.81 sec) H2O-gapwxc-gth.inp -17.16421780562355 OK ( 4.50 sec) H2S-gapw.inp -11.26886317831731 OK ( 1.33 sec) HF_gapw_all_LB.inp -98.78814781392677 OK ( 2.62 sec) OF_gapw_all_lsd_LB.inp -174.10093734988996 OK ( 4.28 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.89 sec) He2-all.inp -5.00398521082518 OK ( 1.53 sec) He2-all-md.inp -5.02915069982150 OK ( 10.12 sec) H2O-gapw-gth-pvh.inp -17.16034506414042 OK ( 1.92 sec) H2O-gapw-all_noortho.inp -75.88145710711731 OK ( 5.03 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 1.56 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.66 sec) Be_GAPW.inp -14.78558413889587 OK ( 0.96 sec) Na_atom.inp -154.80563563673761 OK ( 19.86 sec) h2o_dist.inp -17.10541211309455 OK ( 3.43 sec) H2S-gapw-gop.inp -11.25667348799444 OK ( 3.63 sec) H2S-gapw-ot.inp -11.03318649928838 OK ( 1.51 sec) H2S-gapw-gop-ot.inp -11.25777225805313 OK ( 3.98 sec) xrd.inp - OK ( 2.15 sec) HF_gapw_TPSS.inp -100.48458714814167 OK ( 65.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw (99 of 263) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-filtermat (122 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276420 OK ( 10.29 sec) CH3_GPW.inp -7.299545357478261 OK ( 19.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-3 (115 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-4 (123 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 17.32 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.14 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.85 sec) arginine.inp 0.109450724370E+00 OK ( 0.64 sec) arginine0.inp 0.115267385339E+00 OK ( 0.52 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.46 sec) water_reord.inp 0.183700943310E-02 OK ( 1.37 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.67 sec) liquid.inp -0.857747949868E+02 OK ( 1.82 sec) wat125.inp -0.201482786158E+01 OK ( 0.73 sec) wat125_Tanneal.inp 125.767 OK ( 0.61 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.62 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.61 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.23 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.22 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.57 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.17 sec) acn-2.inp - OK ( 1.22 sec) H2OFe-5_75-2.inp - OK ( 0.54 sec) I3.inp 0.130398739829E+02 OK ( 0.28 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-5 (109 of 263) done in 87.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.09 sec) h2o_LRraman_loc.inp 0.00915 OK ( 18.12 sec) h2o_LRraman_noort.inp 0.02330 OK ( 9.59 sec) H2O_md_polar.inp 0.63532 OK ( 47.90 sec) xTB_LRraman.inp 0.00624 OK ( 0.47 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.48 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-polar (108 of 263) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-7 (124 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-pol (125 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kind ch2o_1.inp -22.56644338703085 OK ( 1.45 sec) ch2o_2.inp -22.56644338703085 OK ( 1.40 sec) ch2o_3.inp -59.93603129436932 OK ( 1.44 sec) ch2o_4.inp -59.93603129436932 OK ( 1.29 sec) ch2o_5.inp -22.56644338703085 OK ( 1.41 sec) ch2o_6.inp -59.93603129436932 OK ( 1.44 sec) ch2o_7.inp -22.56644338703085 OK ( 1.42 sec) ch2o_8.inp -22.56644338703085 OK ( 1.35 sec) ch2o_9.inp -22.56644338703085 OK ( 1.28 sec) H2_upf.inp -1.13501863659432 OK ( 13.69 sec) H2O_upf.inp -17.11482896076683 OK ( 24.51 sec) CH2O_upf.inp -22.74201169790374 OK ( 33.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-kind (107 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-6 (126 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.91 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 4.09 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.34 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.71 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 5.30 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.32 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 5.24 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.75 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.38 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.71 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.74 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.17 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.80 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.85 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 18.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-1 (110 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-2 (127 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167794 OK ( 0.74 sec) N3-2.inp -29.65932125326085 OK ( 3.54 sec) N3-3.inp -29.49104040641615 OK ( 4.11 sec) N3-4.inp -29.21393266858720 OK ( 4.02 sec) N3-5.inp -29.50636857432950 OK ( 7.32 sec) N3-6.inp -29.47155900748929 OK ( 4.04 sec) N3-7.inp -29.34245996480400 OK ( 4.71 sec) N3-8.inp -27.49588880552271 OK ( 3.15 sec) N3-9.inp -29.51855559659999 OK ( 2.81 sec) N3-10.inp -29.76885496566688 OK ( 2.01 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 1.08 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 1.45 sec) H-1.inp -0.48747822927140 OK ( 0.68 sec) H-2.inp -0.48747588716604 OK ( 0.59 sec) H2O-1.inp -15.42239209735920 OK ( 0.57 sec) H2O.inp -17.16150637179340 OK ( 2.61 sec) H2O-dist-1.inp -34.28553811389430 OK ( 1.21 sec) H2O-dist-2.inp -34.28553811389430 OK ( 1.24 sec) H2O-dist-3.inp -34.28553811389430 OK ( 1.26 sec) H2O-dist-4.inp -34.28553811389430 OK ( 1.22 sec) H2O-dist-8.inp -33.47012389901158 OK ( 0.45 sec) H2_trip.inp -0.71619563505474 OK ( 1.21 sec) C-sic-1.inp -5.25260234791280 OK ( 2.79 sec) C-sic-2.inp -5.28420620593518 OK ( 1.78 sec) C_ot.inp -5.33746454516257 OK ( 0.95 sec) C_fermi.inp -5.34109284627948 OK ( 0.82 sec) Al_fermi.inp -8.17296838739047 OK ( 4.96 sec) H2O-plan-2.inp - OK ( 2.90 sec) H2O-plan-3.inp - OK ( 3.71 sec) H2O-broy.inp -15.92280592863552 OK ( 1.08 sec) H2O-dist-17.inp -33.47012389901158 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-2 (111 of 263) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-2-1 (128 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844664 OK ( 6.45 sec) almo-guess.inp -137.653042892983990 OK ( 16.10 sec) almo-scf.inp -137.652214083391982 OK ( 16.65 sec) almo-d.inp -85.963944793029498 OK ( 25.17 sec) almo-fullx.inp -137.653899517154258 OK ( 8.04 sec) almo-fullx-then-scf.inp -137.653043387273613 OK ( 12.51 sec) almo-then-wannier.inp -137.653091045559876 OK ( 8.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-1 (112 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668934923 OK ( 11.52 sec) Al2O3.inp -202.455703790502412 OK ( 4.83 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 7.14 sec) Co_complex.inp -134.129933982179864 OK ( 2.69 sec) N3_rp_md.inp -270.165560049582268 OK ( 20.44 sec) N3_dp_md.inp -270.165693708854860 OK ( 20.58 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 20.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-4 (114 of 263) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sparsity (130 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.98 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.46 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.24 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.42 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.42 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.42 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 3.77 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.09 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 6.60 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.88 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.49 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 3.21 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 2.44 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 2.18 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.49 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 2.40 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 3.16 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 4.63 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.06 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.22 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.88 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.91 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.47 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.36 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.49 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.93 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 7.30 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-4 (113 of 263) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-2 (131 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 7.46 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832580 OK ( 8.76 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 1.88 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.72 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.68 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730122 OK ( 3.46 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.44 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835404 OK ( 8.77 sec) CH_GV09_1.0.inp -4.43307760725328 OK ( 14.59 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 17.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hole-funct (118 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-2 (132 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-1 CO.inp -110.24233125201310 OK ( 1.06 sec) CO_xastphh.inp -100.25171072116426 OK ( 2.31 sec) CO_xastphh_r.inp -90.51322995242261 OK ( 4.41 sec) CO_xastpfh.inp -79.09997117400117 OK ( 6.07 sec) CH3SH_xastpfh_overlap.inp -430.51912534155065 OK ( 48.00 sec) CH3SH_xastpfh_list.inp -430.51907934798186 OK ( 13.49 sec) c8_pmix_gapw_all.inp -302.63376739633395 OK ( 16.44 sec) c8_pmix_gapw_all_xashh.inp -297.77088288762525 OK ( 12.96 sec) c8_broy_gapw_all.inp -303.76231051467477 OK ( 3.54 sec) c8_broy_gapw_all_xashh.inp -296.95066303779026 OK ( 31.77 sec) CO_xastpfh_gsot.inp -79.09997113686428 OK ( 8.36 sec) CO_xastpflex.inp -104.77564814878420 OK ( 26.12 sec) CO_xastpflex_c0.3l0.7.inp -96.35021814237322 OK ( 4.01 sec) CO_xastpflex_c0.3.inp -96.24333752598211 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-1 (104 of 263) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest (133 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508242 OK ( 8.25 sec) H2O_DSD-BLYP.inp -76.311305833142626 OK ( 8.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-2 (132 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-1 (134 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.82 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.75 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.57 sec) H2_curvy-1.inp -27.808687287775616 OK ( 4.24 sec) H2_curvy-2.inp -27.808687287775616 OK ( 12.02 sec) H2_curvy-3.inp -27.808687287775616 OK ( 4.44 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.31 sec) H2O-ewindow-01.inp -17.178459065025752 OK ( 11.85 sec) H2O-dft-ecube.inp -51.496123149381319 OK ( 8.56 sec) H2O-dipole.inp 0.48621123 OK ( 5.84 sec) H2O-restart-write.inp -51.496123149381319 OK ( 6.09 sec) H2O-restart-read.inp -51.496123418414015 OK ( 2.62 sec) H2O-restart-read-curvy.inp -51.496124073690730 OK ( 3.68 sec) H2O-curvy-prop.inp -17.163926787927711 OK ( 6.82 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.73 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 0.73 sec) ch4_DIIS-TRS4.inp -7.995026750654187 OK ( 1.77 sec) cho_DIIS-TRS4.inp -22.137028020221322 OK ( 2.68 sec) C_TRS4.inp -5.308566594214436 OK ( 7.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-3 (117 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-dm (135 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833908607 OK ( 17.18 sec) cu2cl6_m3_std.inp -169.43148332684939 OK ( 16.91 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851759 OK ( 17.38 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978070 OK ( 17.32 sec) o2.inp -31.67129696553884 OK ( 20.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-bs (121 of 263) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-md-extrap (136 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.19 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 24.87 sec) deca_cg.inp -0.710872118265618 OK ( 0.64 sec) deca_sc.inp -0.252779471272457 OK ( 1.10 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.09 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.19 sec) nacl_cg.inp -160.303854183954797 OK ( 3.07 sec) nacl_sc.inp -160.303854183864075 OK ( 6.38 sec) quartz_cg.inp 0.110910625643E+02 OK ( 17.53 sec) quartz_sc.inp 0.110910625668E+02 OK ( 17.39 sec) flibe.inp -0.117512040363E+01 OK ( 0.31 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.07 sec) fli_small3.inp -0.204261021617205 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-pol (125 of 263) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-3 (137 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.44 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.39 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.10 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.52 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.25 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.99 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.95 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 6.94 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.31 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.40 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.17 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.27 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.29 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.31 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.44 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.49 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.51 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.55 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.49 sec) cubane_15.inp 0.1143720633 OK ( 0.80 sec) cubane_0.inp 0.1143720633 OK ( 0.82 sec) cf_genpot_debug.inp - OK ( 0.42 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.43 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.44 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.59 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.21 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.22 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.18 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.59 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.71 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.51 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.57 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-6 (126 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-3 (138 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 5.11 sec) MC_QS_restart.inp -51.34909000 OK ( 6.25 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.62 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.39 sec) GEMC_swap_box1.inp 0.55872200 OK ( 5.97 sec) canonical.inp 0.55333815 OK ( 0.23 sec) canonical_bias.inp 0.38566238 OK ( 0.84 sec) virial.inp -.723498E+03 OK ( 1.32 sec) hmc.inp -2.49775342 OK ( 20.48 sec) MC_QS_cluster.inp -123.50714373284488 OK ( 50.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/MC/regtest (119 of 263) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-2 (139 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797672 OK ( 12.15 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672588 OK ( 13.65 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209137 OK ( 15.01 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230160 OK ( 2.69 sec) Ar_neumann.inp -21.07453252008635 OK ( 23.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-1-2 (127 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-epr-1 (140 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.64 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.05 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.34 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.11 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.56 sec) c2h2_list-1.inp 0.287924E+03 OK ( 6.36 sec) no_list-1.inp 0.111932E+04 OK ( 10.12 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 8.96 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 12.79 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 5.96 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 3.56 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.47 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-4 (123 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-4 (141 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743424 OK ( 4.66 sec) H2O-3.inp -23.374149178307526 OK ( 15.93 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 18.70 sec) Periclase.inp -44.998481897028114 OK ( 5.77 sec) Periclase_2.inp -42.823082237125618 OK ( 13.05 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 5.76 sec) LM-KSDO.inp -5270.28169316253116 OK ( 8.97 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 13.19 sec) SiO2.inp -2190.75485599827880 OK ( 18.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-2 (120 of 263) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-3 (142 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641280681 OK ( 20.87 sec) Si_bulk8-2.inp -31.297821641280681 OK ( 21.34 sec) Si_bulk8-3.inp -31.297821641286248 OK ( 21.11 sec) Si_bulk8-4.inp -31.297821641270268 OK ( 21.23 sec) Si_bulk8-5.inp -31.297821639996190 OK ( 20.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-filtermat (122 of 263) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-3 (143 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587668 OK ( 2.26 sec) Ar-ref-2.inp -42.09263109461516 OK ( 2.72 sec) Ar-ref-3.inp -42.11488990470012 OK ( 11.65 sec) Ar-ref-4.inp -42.28547136845756 OK ( 14.91 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.89 sec) Ar-ref-6.inp -42.28547136845754 OK ( 5.76 sec) Ar-ref-7.inp -42.28547136845754 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sparsity (130 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-excl-R (144 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400364 OK ( 9.39 sec) si8_broy_kry.inp -31.06534449792171 OK ( 15.14 sec) si8_broy_kry_r.inp -31.06537126808641 OK ( 30.79 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 8.84 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 9.74 sec) si8_broy_lsd.inp -31.14863007679919 OK ( 16.57 sec) md-01.inp -0.116386167897E+01 OK ( 14.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-7 (124 of 263) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-3 (145 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320026 OK ( 8.30 sec) CH3_B2PLYP_allelec.inp -39.834792818664063 OK ( 21.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-3 (137 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-excl-G (146 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287960 OK ( 11.60 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 13.38 sec) CH3-BP-CAUCHY.inp -7.36936246287959 OK ( 11.38 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 13.31 sec) CH4-BP-MO_DIAG.inp -8.07859057522736 OK ( 6.70 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522736 OK ( 6.61 sec) CH4-BP-NONE.inp -8.07630758920416 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-2 (131 of 263) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-2 (147 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.13 sec) c2h4.inp -311.78373390456755 OK ( 0.16 sec) ch2o.inp -475.58698781898664 OK ( 0.26 sec) ch4.inp -180.05471494670979 OK ( 0.14 sec) ch4-restart.inp -180.05471494670982 OK ( 0.08 sec) h2o.inp -348.56201315272006 OK ( 0.55 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.88 sec) h2op.inp -325.35457974557698 OK ( 0.24 sec) hcn.inp -346.49686119222849 OK ( 0.15 sec) hf.inp -499.98506659307884 OK ( 0.60 sec) nh4.inp -256.98965446201584 OK ( 0.31 sec) st.inp -2068.33296097919265 OK ( 1.43 sec) ch4-ot.inp -180.05385433112974 OK ( 0.64 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 12.48 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.83 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.69 sec) hf_z.inp -499.28113628477752 OK ( 0.69 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.95 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.18 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.56 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.48 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.52 sec) md.inp -233.396761017514564 OK ( 4.19 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.96 sec) hcl.inp -279.22122951626670 OK ( 9.96 sec) hcl_ot.inp -279.22471953344018 OK ( 24.46 sec) hcl_z.inp -279.21403016786417 OK ( 8.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-2-1 (128 of 263) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lrigpw (148 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523564 OK ( 13.48 sec) CH3-BP-NONE_DM.inp -7.36784986947952 OK ( 11.37 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 13.12 sec) CH4-BP-NONE_DM.inp -8.07630758920434 OK ( 6.65 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 7.62 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825748 OK ( 6.09 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554871 OK ( 8.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-dm (135 of 263) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lrigpw-2 (149 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 43.38 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042291 OK ( 21.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ps-implicit-2-3 (138 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-3 (150 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021811 OK ( 2.52 sec) extrap-2.inp -34.29743946996737 OK ( 3.07 sec) extrap-3.inp -34.29743946993234 OK ( 2.71 sec) extrap-4.inp -23.96815293124887 OK ( 2.96 sec) extrap-5.inp -34.29743946993234 OK ( 2.74 sec) extrap-6.inp -34.29743970376497 OK ( 2.63 sec) extrap-7.inp -24.76638357918748 OK ( 3.06 sec) extrap-8.inp -34.29743792263989 OK ( 2.31 sec) extrap-9.inp -34.29743942804660 OK ( 3.12 sec) extrap-10.inp -34.29743946993234 OK ( 2.75 sec) extrap-1-far.inp -34.03789069166109 OK ( 2.49 sec) extrap-2-far.inp -34.03789067208663 OK ( 2.40 sec) extrap-3-far.inp -34.03789067213830 OK ( 2.40 sec) extrap-4-far.inp -34.03789067214964 OK ( 2.53 sec) extrap-5-far.inp -34.03789067213830 OK ( 2.47 sec) extrap-6-far.inp -34.03789055570284 OK ( 2.70 sec) extrap-7-far.inp -34.03789064672557 OK ( 3.01 sec) extrap-8-far.inp -34.03789067213746 OK ( 2.40 sec) extrap-9-far.inp -34.03789088339511 OK ( 3.21 sec) extrap-10-far.inp -34.03789067213830 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-md-extrap (136 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-3 (151 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 3.59 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.25 sec) dftd3_t6.inp -84.2986351038 OK ( 6.69 sec) dftd3_t7.inp -84.2986244998 OK ( 7.36 sec) dftd3_t8.inp -0.00115782786021 OK ( 10.60 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.61 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.64 sec) dftd3_t11.inp -84.2986400085 OK ( 7.13 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.63 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.02 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.01 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.00 sec) argon-vdW-DF1.inp -85.04054534692190 OK ( 2.09 sec) argon-vdW-DF2.inp -85.20254545254936 OK ( 2.02 sec) argon-vdW-DF-cx.inp -84.54205188165834 OK ( 2.06 sec) argon-vdW-DF1-C09.inp -84.50117957603346 OK ( 2.15 sec) argon-vdW-DF-optB88.inp -84.83650261177448 OK ( 3.71 sec) argon-vdW-DF-optPBE.inp -84.83934531955917 OK ( 4.08 sec) argon-vdW-DF2-b86r.inp -84.62927314675950 OK ( 1.97 sec) argon-vdW-DF-cx0p.inp -42.30331559084071 OK ( 27.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw-cubic (152 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.15 sec) c2h4.inp -311.78373390456755 OK ( 0.17 sec) ch2o.inp -475.58698781898693 OK ( 0.29 sec) ch4.inp -180.05471494670979 OK ( 0.18 sec) ch4-restart.inp -180.05471494670982 OK ( 0.11 sec) h2o.inp -348.56201315272017 OK ( 0.61 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.91 sec) h2op.inp -325.35457974557698 OK ( 0.27 sec) hcn.inp -346.49686119222849 OK ( 0.17 sec) hf.inp -499.98506659307861 OK ( 0.61 sec) nh4.inp -256.98965446201612 OK ( 0.28 sec) st.inp -2068.33296097660650 OK ( 1.38 sec) ch4-ot.inp -180.05385433112974 OK ( 0.61 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 12.37 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509761 OK ( 0.86 sec) NO2-ROKS.inp -746.41195754911644 OK ( 0.76 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.18 sec) h2op_2.inp -329.25843415168117 OK ( 2.15 sec) h2po4.inp -2630.34613336747861 OK ( 6.87 sec) geom.inp -5484.98115383715412 OK ( 9.55 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.55 sec) ch2o_pm6.inp -440.23051289700828 OK ( 0.51 sec) hcn_pm6.inp -314.52868313880799 OK ( 0.49 sec) H2O-MNDOD.inp -351.41062850631857 OK ( 0.72 sec) hcl.inp -277.98253318495529 OK ( 0.15 sec) brcl.inp -421.70439235431610 OK ( 0.31 sec) sih_x.inp -96.26092844300443 OK ( 0.18 sec) sih_y.inp -96.26092844300443 OK ( 0.29 sec) tio.inp -349.24954119989428 OK ( 0.27 sec) tio_noheader.inp -349.24954119989428 OK ( 0.23 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.13 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.15 sec) h2o_gks.inp -312.50238362395925 OK ( 0.15 sec) h2o_gks_p.inp -312.50255232278306 OK ( 2.71 sec) h2o_gks_e.inp -312.28506268669452 OK ( 2.66 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.88 sec) ice-ewald-nomol.inp -2502.02061965270286 OK ( 0.84 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.83 sec) dimer_atprop.inp -697.08211512092259 OK ( 2.28 sec) h2o_vib.inp 1922.908914 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest (133 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-1 (153 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223328 OK ( 9.26 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401877 OK ( 4.01 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312703 OK ( 4.11 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702204 OK ( 13.19 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245476742 OK ( 3.48 sec) Li-hybrid-MCY3.inp -7.46323602712939 OK ( 16.88 sec) Ne-hybrid-MCY3.inp -128.86159937471587 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-3 (143 of 263) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-4 (154 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.40 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.25 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.55 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.20 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.38 sec) al2o3.inp -0.281494799779E+03 OK ( 0.87 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.62 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.59 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.60 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.79 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.88 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.41 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.46 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.48 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.48 sec) NaCl.inp -0.754271873807E+02 OK ( 0.79 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.61 sec) water_2_TS.inp -0.0007023080 OK ( 5.40 sec) water_2_TS_CG.inp -0.0034700359 OK ( 12.70 sec) argon.inp -0.0001787063 OK ( 2.59 sec) 2d_pot.inp -0.3565466437 OK ( 0.11 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.72 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.70 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.76 sec) agpt.inp -0.292077327941E+01 OK ( 1.52 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.23 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.06 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.06 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-3 (142 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-3 (155 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038388 OK ( 2.99 sec) H2-big-2.inp -27.808422055525490 OK ( 2.87 sec) H2-big-3.inp -27.808586398677374 OK ( 3.03 sec) H2-big-4.inp -27.808505168772417 OK ( 2.97 sec) H2-big-5.inp -18.233645147452187 OK ( 1.22 sec) H2-big-6.inp -18.233645147452187 OK ( 1.05 sec) H2-big-7.inp -27.808422055038392 OK ( 5.54 sec) H2-big-8.inp -27.808422055038388 OK ( 4.55 sec) H2-big-9.inp -27.808395635728711 OK ( 2.85 sec) H2-big-10.inp -27.861568799352959 OK ( 12.31 sec) H2-big-11.inp -27.861590527961802 OK ( 24.00 sec) H2-big-12.inp -27.808422055038388 OK ( 2.89 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 2.48 sec) H2-big-nimages.inp -27.808422055038395 OK ( 2.94 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.60 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 2.27 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-1 (134 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-4 (156 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.47 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.33 sec) nh3-meta-ref.inp - OK ( 0.71 sec) nh3-meta-ref2.inp - OK ( 0.22 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.31 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.29 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.29 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.38 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.25 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.30 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.07 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.18 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.42 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.43 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.45 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.43 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.15 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.46 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.46 sec) loop.inp -0.110975214201E+01 OK ( 0.64 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.44 sec) cyhex.inp 0.334467445119E-01 OK ( 0.46 sec) cycbut.inp 0.146699955633E+00 OK ( 0.42 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.22 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.21 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.20 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.34 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.24 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.16 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.40 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.91 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.51 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.38 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.34 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.26 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.22 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.30 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.26 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.21 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.34 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.36 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.22 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.34 sec) lewis.inp -25.423499443424976 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-4 (141 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/LIBTEST (157 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 8.79 sec) H2O-meta.inp -17.16168353866057 OK ( 8.64 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 3.75 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 2.20 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 5.46 sec) H2O-meta_res3.inp -17.16211383662707 OK ( 5.49 sec) H2O-tpss.inp -34.47564039700902 OK ( 3.94 sec) H2O-tpss_new.inp -34.47564039700902 OK ( 3.66 sec) farming.inp - OK ( 5.81 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 9.06 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.92 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-2 (139 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-5-vib (158 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-excl-R (144 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-stress (159 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 14.32 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 20.15 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 19.75 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 12.69 sec) H2Om.inp -75.90112324269155 OK ( 12.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-epr-1 (140 of 263) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-1 (160 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346231326511 OK ( 13.39 sec) H2O_B2PLYP.inp -76.294872753305071 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-double-hybrid-1 (153 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-4 (161 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-excl-G (146 of 263) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-2 (162 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137119 OK ( 1.92 sec) C4H10-qmmm-gauss-1.inp -27.99615935897755 OK ( 1.18 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.52 sec) C4H10-qmmm-gauss-3.inp -16.28646466174702 OK ( 2.85 sec) C4H10-qmmm-gauss-4.inp -14.20640099562861 OK ( 2.81 sec) C4H10-qmmm-gauss-5.inp -14.20640099562818 OK ( 2.86 sec) C4H10-qmmm-gauss-6.inp -14.20640099562832 OK ( 2.80 sec) C4H10-qmmm-gauss-7.inp -14.93841856837150 OK ( 2.75 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.51 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 1.82 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.81 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 3.85 sec) sio2-qmmm-gauss-1.inp -487.25602648637494 OK ( 3.19 sec) sio2-qmmm-gauss-2.inp -487.31898448587725 OK ( 3.28 sec) sio2-qmmm-gauss-3.inp -488.02714102072389 OK ( 1.76 sec) constr.inp -28.2314151411 OK ( 7.22 sec) C4H10-qmmm-gauss-12.inp -14.20640099562870 OK ( 2.69 sec) constr_hb_mm.inp -30.72831524249627 OK ( 5.18 sec) constr_hb_qm.inp -30.55019251858223 OK ( 5.28 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-3 (145 of 263) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-3 (163 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.36 sec) He_1.inp -1.399307796698 OK ( 0.05 sec) He_2.inp -1.336212351224 OK ( 0.05 sec) He_3.inp -1.416270865184 OK ( 0.06 sec) He_4.inp -1.344280962964 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.16 sec) F_2.inp -24.171954774816 OK ( 0.16 sec) F_3.inp -24.171954774816 OK ( 0.14 sec) F_4.inp -23.517790822115 OK ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.12 sec) U.inp -25598.253318868647 OK ( 9.41 sec) Ru.inp -15.9518066199 OK ( 3.79 sec) Ru_basis.inp -15.951806619855 OK ( 0.12 sec) Ru_conf.inp -15.9897774741 OK ( 5.65 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.09 sec) atom_3.inp -0.462506882641 OK ( 0.09 sec) atom_4.inp -0.146531730136 OK ( 0.09 sec) atom_5.inp -0.462506882641 OK ( 0.08 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.07 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.06 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046108 OK ( 0.45 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0607933039 OK ( 0.25 sec) slater_7.inp -2.8616551247 OK ( 1.31 sec) slater_8.inp -0.1875976021 OK ( 0.10 sec) slater_9.inp -525.7615443522 OK ( 0.44 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751196 OK ( 4.38 sec) C.inp -37.799871796427 OK ( 0.33 sec) C_ADMM.inp -37.758721798836 OK ( 0.40 sec) C_tpss.inp -37.801438870459 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-2 (147 of 263) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-5 (164 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464077 OK ( 15.98 sec) H2O_ADMM_MP2.inp -17.098151921333784 OK ( 19.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-4 (154 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-laplace-mp2 (165 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198518 OK ( 7.33 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522736 OK ( 6.65 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 7.37 sec) CH4-BP-CAUCHY.inp -8.07859057522736 OK ( 6.59 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 7.55 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554871 OK ( 8.21 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003742375 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-3 (150 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pexsi (166 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615062 OK ( 3.42 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 4.66 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 5.03 sec) HeH-mixed-cdft-1.inp 509.054275707966 OK ( 0.95 sec) HeH-mixed-cdft-2.inp 509.054275707966 OK ( 1.04 sec) HeH-mixed-cdft-3.inp 544.950180204137 OK ( 0.98 sec) HeH-mixed-cdft-11.inp 616.641603573469 OK ( 0.96 sec) HeH-mixed-cdft-4.inp -2.432588089626533 OK ( 1.36 sec) HeH-mixed-cdft-5.inp -2.432588089626533 OK ( 1.30 sec) HeH-mixed-cdft-6.inp -2.438344396867045 OK ( 4.57 sec) HeH-mixed-cdft-7.inp -2.438344396867045 OK ( 4.74 sec) HeH-mixed-cdft-12.inp -2.84548287253436 OK ( 0.98 sec) HeH-mixed-cdft-8.inp 509.054275707967 OK ( 1.40 sec) HeH-mixed-cdft-9.inp -2.432588089626535 OK ( 1.79 sec) HeH-mixed-cdft-10.inp -2.438344396867644 OK ( 6.45 sec) HeH-mixed-cdft-13.inp -2.84548287253436 OK ( 1.38 sec) HeH-mixed-cdft-14.inp -2.432588089626534 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-3 (151 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-1 (167 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283449 OK ( 13.33 sec) H2_tz2p_lri_diag.inp -1.05776908391273 OK ( 4.13 sec) H2_tz2p_lri_ot.inp -1.10263848158040 OK ( 3.99 sec) O2_opt_lribas.inp 0.0001055025 OK ( 5.25 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 5.20 sec) O2_debug_ints.inp - OK ( 4.60 sec) H2O_lri_stress.inp -17.14960221355727 OK ( 4.38 sec) H2O_lri_inv_autoselect.inp -17.14529622380623 OK ( 2.09 sec) H2O_lri_shg.inp -10.25090613732515 OK ( 3.37 sec) H2O_lri_molopt.inp -17.16068953055226 OK ( 15.81 sec) H2O_lri_ppl.inp 0.00096169 OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lrigpw (148 of 263) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rpa-cubic-scaling (168 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.26 sec) wat_freq_norot.inp 1736.710173 OK ( 0.24 sec) wat_freq_freeze.inp -37.593284 OK ( 0.21 sec) wat_mode_sel.inp - OK ( 0.22 sec) wat_mode_sel_range.inp - OK ( 0.22 sec) wat_md_vib_init.inp 167.336 OK ( 0.16 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.69 sec) N3dye_geoopt.inp 0.5616272352 OK ( 29.55 sec) N3dye_vib_bfgs.inp 1503.833627 OK ( 4.73 sec) N3dye_vib_bfgs2.inp 1721.151817 OK ( 1.82 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.04 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.72 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.48 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.72 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-5-vib (158 of 263) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-3 (169 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.09 sec) c_27_CdSb.inp - OK ( 0.11 sec) c_27_Cementite.inp - OK ( 0.13 sec) c_27_CNCl.inp - OK ( 0.08 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.08 sec) c_27_Cu3Sb.inp - OK ( 0.09 sec) c_27_CuSbS2.inp - OK ( 0.11 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.08 sec) c_27_HgCl2.inp - OK ( 0.09 sec) c_27_I2.inp - OK ( 0.08 sec) c_27_KCNS.inp - OK ( 0.13 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.15 sec) c_27_MnP.inp - OK ( 0.10 sec) c_27_MoPt2.inp - OK ( 0.08 sec) c_27_PbCl2.inp - OK ( 0.08 sec) c_27_PtSn4.inp - OK ( 0.10 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.07 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.10 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.08 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.09 sec) c_28_CuPt.inp - OK ( 0.07 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.12 sec) c_29_Al12W.inp - OK ( 0.13 sec) c_29_aN2.inp - OK ( 0.08 sec) c_29_BC8.inp - OK ( 0.08 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.09 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.07 sec) c_2_P2I4.inp - OK ( 0.06 sec) c_31_aMn.inp - OK ( 0.22 sec) c_31_AsCu3S4.inp - OK ( 0.10 sec) c_31_C3Pu2.inp - OK ( 0.12 sec) c_31_cl16.inp - OK ( 0.09 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.11 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.07 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.05 sec) c_32_aReO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-3 (155 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-2 (170 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 18.72 sec) ch3.inp 2.83902802E+01 OK ( 10.20 sec) ch4-admm.inp -7.10695196E+00 OK ( 16.08 sec) h2o.inp 1.26297506E+01 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-stress (159 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-3 (171 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664243 OK ( 3.88 sec) c8_broy.inp -43.77621008751559 OK ( 4.01 sec) c8_broy_gop.inp -44.22132785401130 OK ( 7.63 sec) c8_broy_gapw.inp -41.31719460954852 OK ( 7.44 sec) c8_broy_gapw_gop.inp -41.82739236901387 OK ( 15.59 sec) Ne_nlcc_md.inp -70.15254024270364 OK ( 9.09 sec) c8_broy_elpa.inp -43.77621008751559 OK ( 3.96 sec) Ne_GAPW_nlcc_md.inp -70.17028025545669 OK ( 8.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-4 (156 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-2 (172 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/LIBTEST test_01.inp - OK ( 7.63 sec) test_02.inp - OK ( 1.80 sec) test_pw.inp - OK ( 0.30 sec) test_pw_02.inp - OK ( 0.09 sec) test_pw_03.inp - OK ( 0.03 sec) test_pw_04.inp - OK ( 1.91 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 2.11 sec) test_cp_fm_gemm_02.inp - OK ( 1.78 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.23 sec) dbcsr_types.inp - OK ( 0.25 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.38 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.35 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.36 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.33 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 5.88 sec) test_eri_mme_accuracy.inp - OK ( 2.79 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.98 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.69 sec) test_eri_mme_performance.inp - OK ( 3.85 sec) test_minimax.inp - OK ( 0.95 sec) test_shg_integrals_01.inp - OK ( 4.34 sec) test_shg_integrals_02.inp - OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/LIBTEST (157 of 263) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-3 (173 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481803 OK ( 11.78 sec) RI_laplace_MP2_CH3.inp -7.261764758834428 OK ( 14.24 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492923 OK ( 13.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-laplace-mp2 (165 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-15 (174 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.09 sec) c_17_sCrFe.inp - OK ( 0.22 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.10 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.10 sec) c_17_zircon.inp - OK ( 0.11 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.10 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.06 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.18 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.09 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.09 sec) c_24_CaCu5.inp - OK ( 0.07 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.07 sec) c_24_Ctb.inp - OK ( 0.10 sec) c_24_Cu2Te.inp - OK ( 0.07 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.07 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.10 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.10 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.08 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.05 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.28 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-2 (162 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-2 (175 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.15 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.17 sec) c_32_Ca7Ge.inp - OK ( 0.34 sec) c_32_causterite.inp - OK ( 0.21 sec) c_32_cferrite.inp - OK ( 0.65 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.08 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.11 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.33 sec) c_32_fcc.inp - OK ( 0.17 sec) c_32_ferrite.inp - OK ( 0.15 sec) c_32_fluorite.inp - OK ( 0.26 sec) c_32_Ga4Ni3.inp - OK ( 0.32 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.24 sec) c_32_La2O3.inp - OK ( 0.12 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.09 sec) c_32_NiTi2.inp - OK ( 0.25 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.32 sec) c_32_Si46.inp - OK ( 0.24 sec) c_32_spinel.inp - OK ( 0.25 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.07 sec) c_4_PbZrO3.inp - OK ( 0.09 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.09 sec) c_5_AsCu3S4.inp - OK ( 0.08 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.06 sec) c_5_AsK3S4.inp - OK ( 0.14 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.11 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.06 sec) c_5_CeNiC2.inp - OK ( 0.08 sec) c_5_CuO.inp - OK ( 0.08 sec) c_5_FeCaSi2O6.inp - OK ( 0.14 sec) c_5_GeS2.inp - OK ( 0.11 sec) c_5_HgBr2.inp - OK ( 0.09 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.09 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 0.49 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.09 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.07 sec) c_7_cubane.inp - OK ( 0.12 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.19 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-4 (161 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-2 (176 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.07 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.05 sec) G_C2.inp - OK ( 0.06 sec) G_C2v.inp - OK ( 0.07 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.08 sec) G_C3v.inp - OK ( 0.05 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.05 sec) G_C5v.inp - OK ( 0.05 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.04 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.08 sec) G_C7v.inp - OK ( 0.08 sec) G_C8h.inp - OK ( 0.05 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.05 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.07 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.03 sec) G_D2h.inp - OK ( 0.07 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.03 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.06 sec) G_D5h.inp - OK ( 0.04 sec) G_D5.inp - OK ( 0.05 sec) G_D6d.inp - OK ( 0.04 sec) G_D6h.inp - OK ( 0.04 sec) G_D6.inp - OK ( 0.07 sec) G_D7d.inp - OK ( 0.06 sec) G_D7h.inp - OK ( 0.07 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.05 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.04 sec) G_I.inp - OK ( 0.13 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.05 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.05 sec) G_T.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-5 (164 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-2 (177 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599874664194 OK ( 14.43 sec) 2H2O_dpa_2.inp -34.38595026363278 OK ( 14.20 sec) 2H2O_dpa_3.inp -34.38555805621388 OK ( 15.32 sec) 2H2O_dpa_4.inp -34.32111704270943 OK ( 14.39 sec) 2H2O_dpa_5.inp -34.38555818555488 OK ( 22.65 sec) 2H2O_dpa_6.inp -34.32111679049414 OK ( 21.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lrigpw-2 (149 of 263) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-nonscc (178 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.12 sec) c_10_Al3Ni2.inp - OK ( 0.08 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.07 sec) c_10_bB.inp - OK ( 0.71 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.05 sec) c_10_CaC6.inp - OK ( 0.08 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.08 sec) c_17_Al4Ba.inp - OK ( 0.08 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.06 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.29 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.07 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.10 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.09 sec) c_17_gCuTi.inp - OK ( 0.09 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.14 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.15 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.11 sec) c_17_MoSi2.inp - OK ( 0.08 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.11 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.07 sec) c_17_PPr4.inp - OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sym-1 (167 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-2 (179 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287960 OK ( 11.20 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287960 OK ( 11.23 sec) CH3-BP-NONE.inp -7.36784986947951 OK ( 11.38 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 13.23 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702617 OK ( 10.93 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348355 OK ( 18.87 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-admm-1 (160 of 263) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-4 (180 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-3 CO.inp -113.27555193628885 OK ( 9.15 sec) CO_xastpxhh.inp -103.60211898340992 OK ( 25.05 sec) CO_xastpval.inp -113.27555193676133 OK ( 1.58 sec) CO_xastpxhh_loclist.inp -89.94440214367521 OK ( 5.20 sec) CO_xes_core1homo0.inp -112.77416154443712 OK ( 11.63 sec) CO_xes_core0.5.inp -103.51266887220311 OK ( 22.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-3 (163 of 263) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-5 (181 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615062 OK ( 3.38 sec) HeH-cdft-newton-fd1.inp -2.432124886870598 OK ( 12.63 sec) HeH-cdft-md-newton-1-1.inp -2.438122049505214 OK ( 7.08 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486355 OK ( 7.45 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486355 OK ( 7.73 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302104 OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-3 (169 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-shell-pol (182 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.50 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.42 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.46 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.39 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.44 sec) ethene.inp 0.300193181240E-02 OK ( 0.53 sec) butane.inp 0.465913117368E-01 OK ( 1.89 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.66 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.67 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.22 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.66 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.50 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.52 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.49 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.46 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.27 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.56 sec) h2po4.inp -0.793833783008E+01 OK ( 0.81 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.02 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.49 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.18 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.35 sec) water_intern.inp 0.326709021725E-02 OK ( 0.17 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.26 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.26 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-2 (170 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-stress (183 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.56 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.87 sec) H+.inp 0.016349647995117 OK ( 0.61 sec) ef.inp 0.000237442973528 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.39 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.13 sec) multipole_charge.inp -15.287642442896628 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.06 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.05 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.05 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.03 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.03 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.66 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.43 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.61 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.28 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 1.96 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.77 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.46 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 6.85 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.35 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.17 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-3 (171 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hirshfeld (184 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581169 OK ( 3.87 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728264 OK ( 6.32 sec) CH3-hybrid-handh-lsd.inp -39.50416074421332 OK ( 5.74 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535527 OK ( 5.91 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303179 OK ( 5.87 sec) NE-hybrid-HSE03-lda.inp -128.91384797313984 OK ( 5.47 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-2 (175 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-image (185 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.38 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.47 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.57 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.28 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.31 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.56 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.24 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.33 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.01 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.58 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.80 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.59 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.45 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.26 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468467 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-2 (172 of 263) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-4 (186 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137077327 OK ( 10.15 sec) si8_lsd_broy_wc_list.inp 992.1693046206 OK ( 10.26 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824305 OK ( 10.34 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 10.00 sec) c8_kerker.inp -44.11857062837842 OK ( 2.25 sec) c8_pmix.inp -43.56688833744339 OK ( 2.30 sec) c8_pmix_gapw.inp -41.11266625407828 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-6-3 (173 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-meta (187 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.79 sec) ace_ala_nme_pm6_01.inp -67.527159993652504 OK ( 2.84 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.10 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.13 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.92 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.21 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.02 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 2.96 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 3.05 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.99 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.01 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.04 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.14 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.53 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.79 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-2 (176 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-2 (188 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341138 OK ( 12.06 sec) test_pexsi.inp -103.006481136742210 OK ( 8.59 sec) test_entropic_pexsi.inp -31.161826984934464 OK ( 21.95 sec) rho_mixing_pexsi.inp -43.839713739186159 OK ( 37.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pexsi (166 of 263) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine-2 (189 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615062 OK ( 3.44 sec) HeH-cdft-newton-fd1backward.inp -2.80099069785108 OK ( 3.32 sec) HeH-cdft-newton-fd2.inp -2.71319324902799 OK ( 4.23 sec) HeH-cdft-newton-fd1central.inp -2.76357561606060 OK ( 4.27 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852466694786 OK ( 11.41 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516495 OK ( 2.44 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831968168 OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-2 (177 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-1 (190 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 8.39 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 8.86 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 10.35 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 9.74 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 18.26 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005372263 OK ( 9.75 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644231350 OK ( 9.01 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 21.19 sec) G0W0_OH_PBE.inp 11.80 OK ( 16.01 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.89 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 15.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gw-cubic (152 of 263) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.13 sec) ch2o-2.inp -5.82159061359820 OK ( 0.27 sec) ch2o-3.inp -5.81373413468792 OK ( 0.30 sec) ch2o-r.inp -5.81373413468792 OK ( 0.31 sec) h2-1.inp -0.70875565358819 OK ( 0.07 sec) h2-2.inp -0.70875565358819 OK ( 0.10 sec) h2-3.inp -0.70875565358819 OK ( 0.10 sec) h2-4.inp -0.71042952969307 OK ( 0.28 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.28 sec) h2o-32_2.inp -131.07999691054360 OK ( 1.26 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.85 sec) h2o-32_4.inp -131.07520911521178 OK ( 5.57 sec) MoS.inp -2.99616182900092 OK ( 0.41 sec) n2.inp -4.86560729572790 OK ( 1.75 sec) s2.inp -4.83731808711857 OK ( 0.49 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.15 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.41 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.39 sec) co2_1.inp -8.55586246566686 OK ( 0.15 sec) co2_2.inp -8.55586246566686 OK ( 0.16 sec) co2_3.inp -8.55586246566686 OK ( 0.13 sec) si_kp1.inp -10.06358203475393 OK ( 2.01 sec) si_kp2.inp - OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/DFTB/regtest-nonscc (178 of 263) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/DFTB/regtest (192 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.43 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.53 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.46 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.17 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.17 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.18 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.45 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.18 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.57 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.16 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.17 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.45 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.89 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.73 sec) sod.inp 0.119421504330E+02 OK ( 0.35 sec) sod2.inp 0.119421504330E+02 OK ( 0.44 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.38 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.37 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.85 sec) H2O-ST_debug.inp 0.0000019781 OK ( 5.06 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.52 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.48 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.19 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.06 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-2 (179 of 263) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 5.21 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.01 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.37 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.34 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 12.20 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-5 (181 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/xTB/regtest (193 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-9 (194 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-4 4ring1.inp -596.99320475390300 OK ( 4.78 sec) 4ring2.inp -596.99253711302231 OK ( 4.73 sec) 5ring1.inp -747.21035426294952 OK ( 4.37 sec) 5ring2.inp -747.21035426294952 OK ( 4.39 sec) 5ring3.inp -747.20965558444254 OK ( 4.44 sec) 6ring1.inp -896.90110401255515 OK ( 4.29 sec) 6ring2.inp -896.90118006227135 OK ( 4.18 sec) 6ring3.inp -896.90058084917496 OK ( 4.29 sec) 6ring4.inp -896.90057395783379 OK ( 4.25 sec) 6ring5.inp -896.90289382793299 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-4 (180 of 263) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-gapw (195 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.75 sec) htest_2.inp -17.14603641519600 OK ( 0.76 sec) htest_3.inp -17.14603641519600 OK ( 0.84 sec) htest_4.inp -17.14603641519600 OK ( 0.76 sec) htest_5.inp -17.14603641519600 OK ( 0.75 sec) htest_6.inp -17.14603641519600 OK ( 1.12 sec) htest_7.inp -17.13771713041178 OK ( 1.00 sec) htest_8.inp -17.13771713041178 OK ( 1.08 sec) htest_9.inp -17.13771713041178 OK ( 1.43 sec) hlsd_1.inp -16.81101156813313 OK ( 1.41 sec) hlsd_2.inp -16.81101156813313 OK ( 1.99 sec) hlsd_3.inp -16.81101156813313 OK ( 1.36 sec) hlsd_4.inp -16.81101156813313 OK ( 1.46 sec) hlsd_5.inp -16.81101156813313 OK ( 1.75 sec) hlsd_6.inp -16.80070757658131 OK ( 1.90 sec) hlsd_7.inp -16.80070757658131 OK ( 2.12 sec) hlsd_8.inp -16.80070757658131 OK ( 2.52 sec) hlsd_9.inp -16.80070757658131 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hirshfeld (184 of 263) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 3.09 sec) 2gly_IT-NEB-CV.inp -1.78745287545243 OK ( 5.70 sec) 2gly_IT-NEB-CV-res.inp -1.79824935525081 OK ( 2.21 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294860804 OK ( 7.45 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84455870436364 OK ( 6.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-4 (186 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-1 (196 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-4 (197 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429557921 OK ( 22.23 sec) input_shell.inp -178.836492433110408 OK ( 22.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-shell-pol (182 of 263) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TMC/regtest (198 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 5.50 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 8.06 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 7.46 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 13.16 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-stress (183 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-1 (199 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.69 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.72 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.74 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.72 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.71 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.74 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.72 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.74 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452888E-02 OK ( 13.68 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 13.59 sec) mtd_test0_cuthill.inp -0.876148634878E-02 OK ( 13.75 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 13.26 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 13.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-15 (174 of 263) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-chi-1 (200 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976295 OK ( 7.32 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976296 OK ( 7.95 sec) Cu-H2-qmmm-image-2.inp -1.15440438005073 OK ( 7.26 sec) Cu-H2-qmmm-image-3.inp -1.11673069976314 OK ( 11.95 sec) Cu-H2-qmmm-image-4.inp -1.11520145054554 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-image (185 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-14 (201 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.64 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.80 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.66 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.77 sec) o2_ot_chol_1.inp -31.70785812513002 OK ( 0.78 sec) o2_ot_chol_diis_1.inp -31.82229826058755 OK ( 0.97 sec) o2_ot_lwdn_1.inp -31.70373819277881 OK ( 0.85 sec) o2_ot_lwdn_diis_1.inp -31.81621403029242 OK ( 1.00 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.31 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.32 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.33 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.31 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.38 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.37 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.37 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.29 sec) no_ot_precond_2.inp -24.42342773822930 OK ( 0.43 sec) no_ot_precond_3.inp -24.42342773822930 OK ( 0.43 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.49 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.48 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.49 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.52 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.48 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine-2 (189 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-10 (202 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490447 OK ( 19.47 sec) H2O-02.inp -17.157097357548064 OK ( 16.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-2 (188 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine (203 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 11.48 sec) H2-vib_tc.inp -5.75138548 OK ( 11.34 sec) H2O-2.inp -17.14619644944913 OK ( 1.66 sec) H2O-3.inp -17.14553123442895 OK ( 1.77 sec) H2O-4.inp -17.14677584577025 OK ( 1.84 sec) ZrO.inp -62.20520122490133 OK ( 1.15 sec) Ar-12.inp -21.04251999575906 OK ( 1.56 sec) Ar-13.inp -21.12624107439710 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-2-1 (190 of 263) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-1 (204 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 36.12 sec) acid_water_meta.inp -79.84585655597000 OK ( 7.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-meta (187 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest_2 (205 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.22 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.19 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.21 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.23 sec) epc_1.inp -4.07357205844602 OK ( 0.24 sec) epc_2.inp -4.07355023693330 OK ( 0.20 sec) epc_3.inp -4.10500910796087 OK ( 0.27 sec) epc_4.inp -4.07358020377115 OK ( 0.30 sec) fdeb_1.inp - OK ( 2.22 sec) fdeb_2.inp - OK ( 2.27 sec) fdeb_3.inp - OK ( 2.17 sec) fdeb_4.inp - OK ( 2.87 sec) fdeb_5.inp - OK ( 2.18 sec) fdeb_6.inp - OK ( 2.96 sec) fdeb_7.inp - OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/DFTB/regtest (192 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-1 (206 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022128 OK ( 0.17 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.82 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.38 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.22 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.69 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.78 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.73 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.23 sec) TMC_sub_box.inp - OK ( 1.59 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.16 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TMC/regtest (198 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-2 (207 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113111 OK ( 5.32 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.56 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.14 sec) dftd2_t4.inp -0.02785607360072 OK ( 3.38 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.69 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.30 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.07 sec) dftd3src1.inp -0.02610167828267 OK ( 5.94 sec) dftd3src2.inp -0.01190472610032 OK ( 15.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-2-erf (208 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.33 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.39 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.35 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.36 sec) epc_1.inp -5.77019903377017 OK ( 0.39 sec) epc_2.inp -5.77017237051011 OK ( 0.33 sec) epc_3.inp -5.77019903377017 OK ( 0.38 sec) epc_4.inp -5.77021119370205 OK ( 0.44 sec) fdeb_1.inp - OK ( 2.47 sec) fdeb_2.inp - OK ( 2.57 sec) fdeb_3.inp - OK ( 2.38 sec) fdeb_4.inp - OK ( 2.93 sec) fdeb_5.inp - OK ( 2.36 sec) fdeb_6.inp - OK ( 2.92 sec) fdeb_7.inp - OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/xTB/regtest (193 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-md-lgvregion (209 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 4.20 sec) crys_per_qmmm_anal.inp -0.03306937253986 OK ( 4.15 sec) crys_per_qmmm_spln.inp -0.03306936689277 OK ( 4.38 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 2.26 sec) acn-qmmm-re.inp -14.78512402428097 OK ( 1.48 sec) acn-conn-1.inp -291.98859131180870 OK ( 5.35 sec) wat_nacl.inp -16.691503876247431 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-4 (197 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-2-swave (210 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.37 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.13 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.15 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.16 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.13 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.12 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.14 sec) gmax.inp -0.108299222629E+01 OK ( 0.20 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.25 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.75 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.78 sec) argon.inp -0.211229963864E+00 OK ( 1.47 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.54 sec) water_1.inp 0.374760458659E-02 OK ( 2.03 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.31 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.29 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.28 sec) water_2.inp 0.268336530288E-02 OK ( 1.98 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-1-1 (199 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-8 (211 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615062 OK ( 3.42 sec) HeH-cdft-secant.inp -2.43380161366984 OK ( 5.01 sec) HeH-cdft-broyden-bt1.inp -2.43247404298134 OK ( 8.04 sec) HeH-cdft-broyden-bt2.inp -2.43226496743083 OK ( 8.17 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270793151589 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-4-1 (196 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-2 (212 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728852 OK ( 5.33 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 5.21 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475107 OK ( 16.63 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 8.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-gapw (195 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-eda (213 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.63 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.76 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.71 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.73 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.78 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.734695738723E+00 OK ( 2.57 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.08 sec) imp_test_21.inp 0.804574647188983 OK ( 0.06 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.05 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.06 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.05 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.05 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.05 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.06 sec) ignore.inp -0.911636536623E-06 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-14 (201 of 263) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-gauss (214 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 1.33 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 1.38 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 1.59 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 1.50 sec) o2_ot_refine_1.inp -31.50322326962597 OK ( 2.27 sec) o2_ot_refine_2.inp -31.29867256671331 OK ( 2.19 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 2.67 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 2.58 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.24 sec) o2_ot_refine_roks.inp -31.23722653728788 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine (203 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-3 (215 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.73 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.70 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 10.62 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 10.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-chi-1 (200 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-epr-2 (216 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.34 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.34 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.33 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.34 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.42 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.37 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.24 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.27 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.27 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.24 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.43 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.84 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.88 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.35 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.37 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.34 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-10 (202 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-1-vib (217 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 29.44 sec) C2H4_GRRM.inp -13.92453880694742 OK ( 0.63 sec) h2o_GRRM.inp 1465.664690 OK ( 3.66 sec) C2H4_frozen_GRRM.inp -13.92453880694742 OK ( 0.64 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.60 sec) C2H4_SCINE.inp -13.13721155240707 OK ( 1.16 sec) h2o_SCINE.inp 1465.664690 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gpw-9 (194 of 263) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa-qr (218 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.55 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.73 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.73 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.65 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.06 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.61 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.32 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.55 sec) Si_tersoff_qmmm.inp -3418.06809308957509 OK ( 9.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/SE/regtest_2 (205 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-all-electron (219 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668621 OK ( 4.18 sec) water-cdft-1.inp 7.980507208154 OK ( 0.84 sec) water-cdft-2.inp 7.980507208154 OK ( 0.93 sec) water-cdft-3.inp 7.980507208154 OK ( 0.88 sec) water-cdft-4.inp 7.980507208154 OK ( 0.89 sec) water-cdft-5.inp 7.980507208154 OK ( 0.86 sec) water-cdft-6.inp 7.980507208154 OK ( 0.83 sec) water-cdft-9.inp 9.993315307080 OK ( 12.01 sec) water-cdft-7.inp 7.895327942825 OK ( 0.87 sec) water-cdft-8.inp 7.980463707323 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-1 (204 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-1 (220 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008275 OK ( 10.02 sec) Li.inp -7.442887463667491 OK ( 16.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mp2-1 (206 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FARMING/regtest-1 (221 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.63 sec) NO2-ROKS.inp -203.77833570926907 OK ( 6.61 sec) C-levelshift.inp -37.44694658478013 OK ( 2.91 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 8.66 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-gapw-2 (207 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TMC/regtest_ana_post_proc (222 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.04 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.03 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.05 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.05 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.05 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.05 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-gauss (214 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-1 (223 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.52 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.14 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.16 sec) TMC_ana_dip_cl.inp - OK ( 0.12 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.20 sec) TMC_ana_extend_trajectory.inp - OK ( 0.56 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TMC/regtest_ana_post_proc (222 of 263) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029768 OK ( 2.60 sec) langevin_regions-2.inp -34.29678091854888 OK ( 2.63 sec) langevin_regions-3.inp -34.28350497029768 OK ( 2.61 sec) langevin_regions-4.inp -34.28727330165562 OK ( 2.67 sec) langevin_regions-5.inp -34.36743843099466 OK ( 3.84 sec) langevin_regions-6.inp -34.36335813031106 OK ( 3.83 sec) langevin_regions-7.inp -34.37404120268230 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-md-lgvregion (209 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-9 (224 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine-3 (225 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073052498 OK ( 22.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-eda (213 of 263) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-11 (226 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.62 sec) G87_2.inp -0.145433971013E+01 OK ( 3.58 sec) G96.inp -0.136974966200E+01 OK ( 3.56 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.53 sec) water.inp -0.217671791224E-04 OK ( 2.08 sec) water_vel.inp 0.326955141886E-03 OK ( 2.08 sec) water_2.inp 0.210987116850E-02 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-8 (211 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-as (227 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 3.50 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.79 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.89 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.72 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.78 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.69 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.78 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.89 sec) HeH-cdft-5.inp 0.1451730892973 OK ( 1.77 sec) HeH-cdft-6.inp 0.1451730892973 OK ( 1.76 sec) HeH-cdft-7.inp 0.1451730892973 OK ( 1.74 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.70 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-2 (212 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-1 (228 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088630 OK ( 3.90 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104204 OK ( 3.79 sec) H2O-hybrid-pbe0.inp -76.31995335312703 OK ( 3.92 sec) H2O-hybrid-b3lyp.inp -76.37338940401877 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hybrid-1 (220 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-13 (229 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.50 sec) farming-2.inp - OK ( 1.45 sec) farming-3.inp - OK ( 0.98 sec) farming-4.inp - OK ( 1.49 sec) farming-5.inp - OK ( 2.03 sec) farming-6.inp - OK ( 0.75 sec) farming-7.inp - OK ( 1.61 sec) farming-8.inp - OK ( 1.69 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FARMING/regtest-1 (221 of 263) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-3 (230 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 14.94 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.45 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-epr-2 (216 of 263) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.90 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 4.90 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-all-electron (219 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-2 (231 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-3-1 (232 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881168 OK ( 4.28 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.00 sec) wfn_ex3.inp -636.12635356502824 OK ( 4.48 sec) wfn_ex4.inp -636.12635359100307 OK ( 4.80 sec) H2O-4.inp -636.04298707892985 OK ( 7.18 sec) LiH.inp 1.045281E+01 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-3 (215 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mom-1 (233 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.79 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.75 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-1 (223 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-1 (234 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.38 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.37 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-11 (226 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-3 (235 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.64 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.41 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.46 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.41 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.47 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-9 (224 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/optimize_input/regtest-1 (236 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 10.22 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 10.20 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa-qr (218 of 263) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-spin-spin-1 (237 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 2.98 sec) be.inp -14.49107600944465 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-as (227 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-properties/resp (238 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 1.09 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 1.14 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232851 OK ( 1.67 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232851 OK ( 1.64 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.69 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.71 sec) o2_ot_refine_3.inp -31.60858514413307 OK ( 0.98 sec) o2_ot_refine_4.inp -31.58768162895741 OK ( 0.91 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.37 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.32 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.37 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-refine-3 (225 of 263) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.54 sec) check_ex_14.inp 0.005020140884419 OK ( 0.11 sec) test_ex_14.inp 0.005020140884419 OK ( 0.12 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.11 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.04 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.04 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-13 (229 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-2 (239 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-1 (240 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.14 sec) driver.inp 0.1072347063760515E+03 OK ( 0.61 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.14 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/optimize_input/regtest-1 (236 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-field (241 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429053 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743871 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732481 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723142 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887320 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715765 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531198 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490553 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601245 OK ( 2.48 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 23.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-2-swave (210 of 263) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-3 (242 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 3.43 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 1.42 sec) H2-rtp.inp -0.90223968349591 OK ( 2.27 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.79 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.04 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rtp-1 (228 of 263) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-optbas (243 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795370 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860540 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633006 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229219 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583390 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124780 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163767 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554066 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137751 OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772544 OK ( 7.99 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145250 OK ( 7.75 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 8.66 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-2-erf (208 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa (244 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.87 sec) 2gly_DIIS-NEB.inp -2.62726002520182 OK ( 1.68 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.16 sec) 2gly_DIIS-SD-2.inp -1.06490775790863 OK ( 1.63 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 1.72 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-2 (231 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-linearscaling (245 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.70 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.78 sec) no-gapw-nics.inp 0.165144E+05 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-3 (230 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SWARM/regtest-glbopt-1 (246 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153342 OK ( 1.40 sec) He_pao_initguess_exp.inp -2.888972913350784 OK ( 0.79 sec) He_pao_initguess_fock.inp -2.888972913350784 OK ( 0.84 sec) He_pao_initguess_rotinv.inp -2.888972913350784 OK ( 0.80 sec) He_pao_initguess_gth.inp -2.888972913350784 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-pao-3 (235 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TAMC/regtest (247 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.66 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.74 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.61 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-1 (234 of 263) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS (248 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-elpa (244 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-3 (249 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-field efield.inp - OK ( 0.28 sec) dfield.inp - OK ( 0.17 sec) efield_md.inp 0.374760458659E-02 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-field (241 of 263) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.48 sec) H-0.inp -0.319258384771667 OK ( 0.22 sec) H2-0.inp -0.993280881213762 OK ( 0.33 sec) H2.inp -0.037305167769230 OK ( 0.21 sec) H2O-MNDO.inp -12.913048351744974 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SE/regtest-3-1 (240 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lsroks (250 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-lrigpw (251 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615062 OK ( 3.36 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 4.52 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 4.98 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573471 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-cdft-3-1 (232 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-2 (252 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 1.85 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 1.73 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 1.87 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 1.66 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 2.09 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 1.76 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-mom-1 (233 of 263) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-fftw (253 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.22 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/NEB/regtest-3 (249 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-quip (254 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.16 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-3 (242 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-libxc (255 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097430 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QMMM/QS/regtest-lrigpw (251 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-plumed2 (256 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.08 sec) w3-filter.inp -51.14051793253523 OK ( 2.12 sec) w3-filter-2.inp -78.30555080313945 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-linearscaling (245 of 263) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-quip (254 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sto (257 of 263) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/FE/regtest-2 (252 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-4 (259 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/ATOM/regtest-libxc (255 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-trustr (260 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.80 sec) CH3OH_periodic.inp 2.456029 OK ( 0.79 sec) graphite.inp -1.073313 OK ( 3.76 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.79 sec) graphite_REPEAT.inp 0.006058 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-properties/resp (238 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nlmo (261 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-plumed2 (256 of 263) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-lsroks (250 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-ri (262 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.45 sec) he2_bug_disp.inp 0.144732E+03 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nmr-2 (239 of 263) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983677 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-fftw (253 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-gal19 (263 of 263) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.79 sec) ch4-gapw-issc-2.inp 0.1124132863261972E+01 OK ( 2.18 sec) no-gapw-issc-1.inp 0.2411285287405418E+03 OK ( 2.61 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.02 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.79 sec) he-polar-1.inp 0.136258E+02 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-spin-spin-1 (237 of 263) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.61 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.42 sec) LJ10_mincrawl_1.inp -0.28422224E-01 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/SWARM/regtest-glbopt-1 (246 of 263) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/Fist/regtest-gal19 (263 of 263) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS C.inp -5.33863059845550 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS (248 of 263) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TAMC/regtest dimer.inp -31.336010759488445 OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/TAMC/regtest (247 of 263) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 2.76 sec) opt-1.inp -.46916008E+03 OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-optbas (243 of 263) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sto H2O_t1.inp -75.65968909945335 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-sto (257 of 263) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 3.19 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 3.15 sec) vib-mixed.inp 2160.693948 OK ( 8.88 sec) dip-mixed.inp -17.248506334913014 OK ( 2.23 sec) vib-int-mixed.inp 2284.489403 OK ( 35.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ot-1-vib (217 of 263) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911034 OK ( 1.20 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911034 OK ( 1.00 sec) H2O-dft-ls-PROOT3.inp -17.031737715858672 OK ( 1.15 sec) H2O-dft-ls-PROOT4.inp -17.031737702676615 OK ( 1.13 sec) H2O-dft-ls-PROOT5.inp -17.031737600350898 OK ( 0.87 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154917 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154917 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154917 OK ( 0.85 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154843 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 0.86 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911034 OK ( 0.84 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911034 OK ( 0.83 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154917 OK ( 0.83 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154917 OK ( 0.83 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154914 OK ( 0.86 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154914 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-dm-ls-scf-4 (259 of 263) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 15.74 sec) Si-nlmos.inp 118.5296581662 OK ( 14.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-nlmo (261 of 263) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718700 OK ( 12.29 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944109 OK ( 12.28 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944109 OK ( 12.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 17.21 sec) FHchain-dogleg.inp -99.282984855903308 OK ( 38.46 sec) water-ionic-md-cauchy.inp -33.942337065602977 OK ( 7.01 sec) ice-block-diag-trustr.inp -137.557304501040846 OK ( 25.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-almo-trustr (260 of 263) done in 92.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593253 OK ( 9.26 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846886210 OK ( 9.26 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957457095 OK ( 6.22 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900224 OK ( 5.64 sec) Cubic_RPA_CH3.inp -7.414901056475689 OK ( 13.30 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948825 OK ( 7.99 sec) RPA_kpoints_H2O.inp -17.384612021187674 OK ( 90.74 sec) RPA_kpoints_H2O_batched.inp -17.384612021187674 OK ( 99.40 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520668 OK ( 35.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-rpa-cubic-scaling (168 of 263) done in 293.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357608 OK ( 5.11 sec) H2O-hfx-identity.inp -75.70775582864144 OK ( 6.89 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303456095 OK ( 12.60 sec) H2O-hybrid-b3lyp.inp -76.15358900494249 OK ( 1.45 sec) CH-hfx-ri-mo.inp -37.91967383840102 OK ( 1.66 sec) CH-hfx-ri-rho.inp -38.26006228356685 OK ( 9.18 sec) CH3-ADMM.inp -7.36918928538591 OK ( 8.28 sec) CH3-hfx-converged.inp -7.21317273073426 OK ( 24.67 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949197577 OK ( 31.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/tests/QS/regtest-hfx-ri (262 of 263) done in 112.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-07-11_12-27-52 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=132.21, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=60.063, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=44.15599999999995, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=26.1, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=16.48, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.96, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3371 Total number of tests 3371 GREPME 0 0 3371 0 3371 X Summary: correct: 3371 / 3371; 27min Status: OK -------------------------------------------------------------------------- Regtest took 1593.00 seconds. -------------------------------------------------------------------------- Sat Jul 11 12:54:24 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-07-11 12:54:24+00:00