StartDate: 2021-10-25 20:32:41+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests 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-b51:gittree-0aac0cd-buildargs-68b329d Sending build context to Docker daemon 78.34kB Step 1/10 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/10 : FROM ${TOOLCHAIN} ---> 9d995366e1d7 Step 3/10 : WORKDIR /workspace ---> Running in 3e1a48210872 Removing intermediate container 3e1a48210872 ---> c8de97c2a9fd Step 4/10 : COPY ./scripts/install_basics.sh . ---> 7e9fb4637487 Step 5/10 : RUN ./install_basics.sh ---> Running in 24a8308aaedc Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15383 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container 24a8308aaedc ---> 57f77dbfc022 Step 6/10 : COPY ./scripts/install_regtest.sh . ---> 08365e14decd Step 7/10 : RUN ./install_regtest.sh local pdbg ---> Running in 8edcdfabd6ca './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_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 8edcdfabd6ca ---> 800150f60f13 Step 8/10 : ENV USE_STABLE_DBCSR=1 ---> Running in 53a44a763096 Removing intermediate container 53a44a763096 ---> c2aff5173fa0 Step 9/10 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> a9b80de5ca46 Step 10/10 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "pdbg"] ---> Running in 2da7359a49b2 Removing intermediate container 2da7359a49b2 ---> bd9bfd191d33 Successfully built bd9bfd191d33 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-pdbg-arch-b51:gittree-6fec169-buildargs-9463269 Pushing image cp2k-pdbg... done. #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: Adjust regtests ========== Running Test ========== Switching to stable DBCSR version... Previous HEAD position was a221523a5b Merge branch 'release-2.2.0-rc0' HEAD is now at 6c52382d9d Merge branch 'release-v2.1.0-rc16' Compiling cp2k... done. Checking benchmarks... Found 58 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 Mon Oct 25 20:50:48 UTC 2021 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 OMP_STACKSIZE = (default) KMP_STACKSIZE = (not set) 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: 32b7dab7e1af6bdd3d21c9cb69d14b18d69f5be4 Commmit SHA of submodule in exts/dbcsr: 6c52382d9d0b815b98b519acb3769386c61dc398 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-10-25 16:38:07 +0200 CommitAuthor: Fabian Belleflamme CommitAuthorEmail: fabian.belleflamme@chem.uzh.ch CommitSubject: Adjust regtests --------------------------- 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 115520 115520 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-11.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-11.2.0/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__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -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 -Wno-maybe-uninitialized -Wuninitialized -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/openblas-0.3.10/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-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/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-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(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/openblas-0.3.10/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-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/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-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native # 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/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/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-5.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.6/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/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-2.5.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/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-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/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-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-7.2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.7/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 11.2.0 Copyright (C) 2021 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-11.2.0/bin/gcc --version gcc (GCC) 11.2.0 Copyright (C) 2021 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) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python3 --version Python 3.8.10 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc16 (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-2021-10-25_20-50-48/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 (0x00007ffcdd71c000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/liblsan.so.0 (0x00007fa77d594000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fa77d574000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fa77d56e000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libstdc++.so.6 (0x00007fa77d356000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fa77d333000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007fa77c79f000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgfortran.so.5 (0x00007fa77c4ed000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fa77c39e000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007fa77c372000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fa77c367000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgomp.so.1 (0x00007fa77c322000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgcc_s.so.1 (0x00007fa77c307000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libquadmath.so.0 (0x00007fa77c2bc000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fa77c0ca000) /lib64/ld-linux-x86-64.so.2 (0x00007fa77de8c000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosma quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag libvori libbqb 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-2021-10-25_20-50-48/test/UNIT/parallel_rng_types_unittest (1 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/UNIT/parallel_rng_types_unittest (1 of 303) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/test/UNIT/memory_utilities_unittest (2 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/UNIT/memory_utilities_unittest (2 of 303) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/test/UNIT/libcp2k_unittest (3 of 303) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/test/UNIT/grid_unittest (4 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-stress-numer (5 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-grad-numer (6 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-stress-numer (7 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/UNIT/grid_unittest (4 of 303) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-grad-numer (8 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-stress (9 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr-grad (10 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr-stress (11 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/UNIT/libcp2k_unittest (3 of 303) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-mp2-opt (12 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-block (13 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-grad (14 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-stress (15 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-grad (16 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST/libvori (17 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST/libbqb (18 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TMC/regtest (19 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TMC/regtest_ana_post_proc (20 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5.94221922622E-01 OK ( 2.88 sec) CH3_pbe_mp2_an.inp -2.46395259400E+00 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-stress-numer (7 of 303) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-grid (21 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5.90054088132E-01 OK ( 2.93 sec) CH3_pbe_mp2_an.inp -2.46395259400E+00 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-stress (15 of 303) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-corr_dipm (22 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.63 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.14 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.21 sec) TMC_ana_dip_cl.inp - OK ( 0.16 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.15 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.24 sec) TMC_ana_extend_trajectory.inp - OK ( 0.63 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TMC/regtest_ana_post_proc (20 of 303) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-gapw (23 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.498782649633029 OK ( 11.44 sec) CH_pbe_mp2.inp -7.566477296700418 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-grad-numer (8 of 303) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 1.20968974443E+01 OK ( 14.88 sec) CH_grad_admm_numerical.inp -1.25961388650E+01 OK ( 11.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-stress-numer (5 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rs-dhft (24 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sos-mp2-lr (25 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.04 sec) TMC_1pot_H2ONH4.inp 0.20328768924022134 OK ( 0.22 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.96 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.46 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.28 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.75 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 2.04 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.69 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.20 sec) TMC_sub_box.inp - OK ( 1.60 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.18 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TMC/regtest (19 of 303) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rpa-lr (26 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.498782649624165 OK ( 10.49 sec) CH_pbe_mp2.inp -7.494305861278318 OK ( 16.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-grad (16 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr (27 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029710934374 OK ( 15.02 sec) H2O_grad_admm_default.inp -17.004795349360357 OK ( 15.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-grad-numer (6 of 303) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-xastdp (28 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.32626735079E+00 OK ( 8.84 sec) CH_mp2_lr.inp -5.76778050488E+00 OK ( 14.43 sec) H2O_mp2_lr_Coulomb_metric.inp -9.32473681062E+00 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr-stress (11 of 303) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw2x (29 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622686041 OK ( 10.71 sec) opt_basis_O_auto_gen.inp -0.09700205376979 OK ( 12.28 sec) opt_basis_O_num_func.inp -0.09706582406235 OK ( 10.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-mp2-opt (12 of 303) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-negf (30 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 6.66 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 21.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-corr_dipm (22 of 303) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-negf-fft (31 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST/libvori test_01.inp - OK ( 16.67 sec) test_02.inp - OK ( 25.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST/libvori (17 of 303) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa-axk (32 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST/libbqb test_01.inp - OK ( 43.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST/libbqb (18 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa-rse (33 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.79387492676E+00 OK ( 9.19 sec) CH_stress_admm_none.inp -3.60942616842E+00 OK ( 9.22 sec) H2O_stress_admm.inp -9.35749575951E+00 OK ( 10.63 sec) CH_stress_admm.inp -3.52130924781E+00 OK ( 11.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-stress (9 of 303) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-hirshfeld-2 (34 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356189 OK ( 8.52 sec) H2O-rsLDAlrMP2.inp -16.899255585036226 OK ( 9.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rs-dhft (24 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-hirshfeld (35 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102333437657 OK ( 13.31 sec) H2O-sos-mp2-lr.inp -16.861067001370188 OK ( 12.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sos-mp2-lr (25 of 303) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SIRIUS/regtest-1 (36 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.928059910056504 OK ( 11.78 sec) H2O_mp2_lr_mme.inp -16.852688164655369 OK ( 11.85 sec) CH_mp2_lr.inp -7.102688886594836 OK ( 14.75 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 13.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr-grad (10 of 303) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-embed (37 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.859418653319509 OK ( 10.76 sec) CH_grad_admm_none.inp -5.846828570293434 OK ( 15.99 sec) H2O_grad_admm.inp -16.879784977560643 OK ( 12.43 sec) CH_grad_admm.inp -5.847426908146954 OK ( 13.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-admm-grad (14 of 303) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pod (38 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477499 OK ( 0.57 sec) simple_non-ortho_grid_validate.inp -18.04976254477499 OK ( 0.71 sec) simple_non-ortho_grid_ref.inp -18.04976254477499 OK ( 0.58 sec) simple_non-ortho_grid_dgemm.inp -18.05635370647316 OK ( 0.66 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 1.08 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 1.22 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 1.01 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 1.06 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 8.45 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 8.68 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 6.34 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 6.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-grid (21 of 303) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-1 (39 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-block H2O_block_mp2.inp -17.182557706171494 OK ( 16.36 sec) CH3_block_mp2.inp -7.284101370683138 OK ( 6.67 sec) H2O_block_lr.inp -16.850610875080118 OK ( 8.01 sec) H2O_block_rpa.inp -17.145691221376179 OK ( 10.70 sec) H2O_block_mp2_grad.inp -16.990049644746140 OK ( 16.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-block (13 of 303) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-2 (40 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 2.69 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.93 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.89 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.69 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.67 sec) HeH-cdft-3.inp 1.197176182562 OK ( 0.77 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-hirshfeld (35 of 303) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-3 (41 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753358 OK ( 14.13 sec) Cubic_RPA_RSE_H2.inp -1.174785704101150 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa-rse (33 of 303) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-4 (42 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 2.81 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.68 sec) HeH-cdft-state-2.inp 1.849710970125 OK ( 3.23 sec) HeH-mixed-cdft-1.inp 204.357138289184 OK ( 1.11 sec) HeH-mixed-cdft-2.inp 154.149819064008 OK ( 1.15 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 1.14 sec) HeH-mixed-cdft-8.inp 204.357138289184 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-hirshfeld-2 (34 of 303) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-5 (43 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559926 OK ( 10.06 sec) H2O-ri-rpa-lr-mme.inp -16.851027806528926 OK ( 4.46 sec) H2O-rpa-axk-lr.inp -16.840956529388730 OK ( 11.36 sec) H2O-rpa-cubic-lr.inp -16.867724881735544 OK ( 11.20 sec) H2O-rpa-cubic-lr-mme.inp -16.857667483475268 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rpa-lr (26 of 303) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force (44 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265843 OK ( 8.99 sec) H2O-mp2-gpw-lr.inp -16.964068900721969 OK ( 5.58 sec) H2O-ri-mp2-lr.inp -16.861821881786017 OK ( 8.34 sec) H2O-ri-mp2-lr-mme.inp -16.856185115799139 OK ( 23.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-lr (27 of 303) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-2 (45 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405792132 OK ( 17.90 sec) RPA_AXK_H2O_svd.inp -17.230492622016744 OK ( 18.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa-axk (32 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-3 (46 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-negf li_chain.inp - OK ( 49.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-negf (30 of 303) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-4 (47 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-4 h2o_v01.inp RUNTIME FAIL <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-4 (47 of 303) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 61.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-negf-fft (31 of 303) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force (48 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force-2 (49 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-2 h2o_lri.inp 0.222165629574E+02 OK ( 20.92 sec) h2o_pade_fd.inp 0.168333363169E+02 OK ( 25.58 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 20.05 sec) h2o_hfx_admm.inp 0.153251090463E+02 OK ( 12.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-2 (40 of 303) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force-3 (50 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819334811 OK ( 10.83 sec) h2o_f10.inp -16.66860074430100 OK ( 13.15 sec) h2o_f10b.inp -17.00363264930930 OK ( 11.66 sec) h2o_f10c.inp -17.11290579606166 OK ( 15.70 sec) h2o_f11.inp -17.23630837940664 OK ( 27.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-2 (45 of 303) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-diag (51 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.411901963703 OK ( 9.92 sec) h2o_pbe0_admm.inp 0.426369189904 OK ( 8.80 sec) h2o_HSE06.inp 0.436263865397 OK ( 16.63 sec) h2o_HSE06_admm.inp 0.381688458906 OK ( 22.69 sec) h2o_pbe0TC.inp 0.430192261317 OK ( 15.06 sec) h2o_pbe0TC_admm.inp 0.426587862693 OK ( 24.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-3 (41 of 303) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-1 (52 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 12.21 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 12.62 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 9.72 sec) O2-HF-uks.inp 524.866496 OK ( 4.69 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 41.71 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.74 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.61 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 14.20 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 19.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw2x (29 of 303) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-2 (53 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 16.34 sec) h2o_polar.inp 0.166347691437E+02 OK ( 15.30 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 12.57 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 16.37 sec) h2o_gga.inp 0.165142471492E+02 OK ( 29.13 sec) h2o_gapw.inp 0.170647717900E+02 OK ( 18.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-1 (39 of 303) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-3 (54 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 16.88 sec) helium-pbe-4A.inp -5.08059541395441 OK ( 17.24 sec) helium-pbe-5A.inp -5.08297666386069 OK ( 12.38 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 21.13 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 56.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pod (38 of 303) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-4 (55 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-4 h2o_dip01.inp -0.150643971028E+00 OK ( 8.95 sec) h2o_dip02.inp 0.149038318610E+00 OK ( 6.08 sec) h2o_dip03.inp 0.149038320325E+00 OK ( 4.47 sec) h2o_dip04.inp 0.127891724085E+00 OK ( 6.08 sec) h2o_dip05.inp 0.804631408379E-01 OK ( 7.63 sec) h2o_dip06a.inp 0.940675478698E-01 OK ( 9.00 sec) h2o_dip06.inp 0.113262966613E+00 OK ( 12.59 sec) h2o_dip07.inp 0.171286322341E+00 OK ( 7.23 sec) h2o_dip08.inp 0.150416154991E+00 OK ( 6.05 sec) h2o_dip09.inp 0.101081266711E+00 OK ( 8.21 sec) h2o_dip10.inp 0.150644266924E+00 OK ( 8.34 sec) h2o_dip11.inp 0.804659694314E-01 OK ( 14.15 sec) h2o_dip11b.inp 0.104678363910E+00 OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-4 (42 of 303) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-5 (56 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918437 OK ( 12.96 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918438 OK ( 12.60 sec) CH3-BP-CAUCHY.inp -7.34857884918438 OK ( 12.91 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959379 OK ( 8.11 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 14.09 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 4.81 sec) O2-triplet-ADMMS.inp -31.32005439229766 OK ( 35.75 sec) MD-1.inp -8.05212222523912 OK ( 28.52 sec) H2-geo-ALL.inp -1.15560300364578 OK ( 19.93 sec) MD-2-ALL.inp -8.05318571872177 OK ( 23.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-gapw (23 of 303) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-debug (57 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force h2o_f01.inp -17.04837834996803 OK ( 10.79 sec) h2o_f02.inp -17.10271326121475 OK ( 11.25 sec) h2o_f03.inp -17.00411157941167 OK ( 10.72 sec) h2o_f04.inp -17.04707451944176 OK ( 9.40 sec) h2o_f05.inp -17.24250915796105 OK ( 11.89 sec) h2o_f06.inp -17.24250915829654 OK ( 11.13 sec) h2o_f07.inp -17.23463662845554 OK ( 13.40 sec) h2o_f08a.inp -17.23033252463899 OK ( 14.16 sec) h2o_f08b.inp -17.23207360292982 OK ( 17.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force (44 of 303) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-stda (58 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-3 h2o_f18.inp -16.66860019590986 OK ( 19.65 sec) h2o_f19.inp -16.67209150973562 OK ( 20.17 sec) h2o_f20.inp -16.67215317932497 OK ( 19.25 sec) h2o_f21.inp -17.01262005246206 OK ( 9.22 sec) h2o_f22.inp -17.13162782010460 OK ( 15.95 sec) h2o_f23.inp -17.19069234992668 OK ( 9.47 sec) h2o_f24.inp -17.19751728760884 OK ( 17.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda-force-3 (46 of 303) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-stda-force (59 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.19 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.41 sec) H2O-B3LYP-full.inp 519.822873 OK ( 12.29 sec) H2O-B3LYP-full-restart.inp - OK ( 1.68 sec) CO-PBE0.inp 519.471902 OK ( 7.13 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 16.90 sec) H2O-32-ot_solver.inp 500.422869 OK ( 22.17 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.15 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.45 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.20 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.07 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.13 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 31.86 sec) CH3-PBE-uks.inp 265.243341 OK ( 31.88 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.41 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-xastdp (28 of 303) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-strong (60 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-stda water_xTB.inp 0.185374E+00 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-stda (58 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa-2 (61 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484163 OK ( 0.65 sec) H2O-elpa-redistribute-forced.inp -16.973327966484163 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa-2 (61 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-5 (62 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SIRIUS/regtest-1 Au.inp -147.227895581093037 OK ( 31.32 sec) Fe.inp -253.668686154524579 OK ( 23.41 sec) Fe_dos.inp -253.668686154524579 OK ( 23.45 sec) He-full-potential.inp -2.835108245151934 OK ( 40.51 sec) SrVO.inp -156.387115103149654 OK ( 35.11 sec) LiF.inp -36.658505922888409 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SIRIUS/regtest-1 (36 of 303) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Pimd/regtest-1 (63 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 3.04 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.95 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.04 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.33 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.26 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.27 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 1.23 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.26 sec) H2O-xtb-tc2-1.inp -92.315984177511126 OK ( 1.29 sec) H2O-xtb-tc2-2.inp -92.315984177511154 OK ( 1.23 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.71 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.83 sec) h2o_vib.inp 1465.664690 OK ( 4.57 sec) tmol.inp -41.908538858132445 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-4 (55 of 303) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Pimd/regtest-2 (64 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.37 sec) h2o_rtp.inp -5.76549019124211 OK ( 9.07 sec) h2o_emd.inp -5.76683221354591 OK ( 6.92 sec) si8_wan.inp -14.36403406802526 OK ( 2.52 sec) si_kp.inp -14.75266668155247 OK ( 4.68 sec) tmol.inp -41.90853885813243 OK ( 1.28 sec) ch2o.inp -7.84456570305607 OK ( 0.50 sec) ch2o_print.inp -7.84456570305607 OK ( 0.57 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.18 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.07 sec) ch2o_loc.inp -13.55045387785824 OK ( 2.39 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.08 sec) si_print.inp -14.75266668154358 OK ( 4.17 sec) si_band.inp -14.75266668154358 OK ( 3.83 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.61 sec) graphite-stm.inp -7.91352193418841 OK ( 5.01 sec) si_dos.inp -14.75266668154358 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-3 (54 of 303) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-2 (65 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.88 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.86 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 2.51 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 7.93 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 1.01 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 2.54 sec) ch2o_t07.inp 0.914433972994E+00 OK ( 2.59 sec) ch2o_t08.inp 0.924084786637E+00 OK ( 10.77 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 2.69 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.36 sec) ch3br_atprop_nonbond.inp -11.78112949522890 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-debug (57 of 303) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-2 (66 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 15.83 sec) bn.inp -50.599959228811926 OK ( 13.82 sec) BNH2-sheet.inp -13.641848377424129 OK ( 11.20 sec) FH-chain.strong.inp -98.638850796748187 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-strong (60 of 303) done in 51.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 1.43 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.79 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 5.36 sec) He2H-cdft-state-2a.inp 1.994632273701 OK ( 4.91 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 2.34 sec) He2H-mixed-cdft-1.inp -6.84813719597756 OK ( 2.39 sec) He2H-mixed-cdft-2.inp -7.90368524088182 OK ( 2.28 sec) He2H-mixed-cdft-3.inp -5.78009324694687 OK ( 1.79 sec) He2H-mixed-cdft-4.inp -6.73674733970777 OK ( 8.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-5 (62 of 303) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-3 (67 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-4 (68 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-4 (68 of 303) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda (69 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 3.14 sec) H2O-field-gopt-lsd.inp -5.76960970095176 OK ( 5.09 sec) H2O-field.inp - OK ( 20.98 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.11 sec) HF-field.inp -5.62817044142138 OK ( 2.65 sec) HF-field-gopt.inp -5.66007154740250 OK ( 2.15 sec) HF-field-debug.inp - OK ( 15.61 sec) HF-dfilter-debug.inp - OK ( 8.77 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 2.96 sec) HF-dfield.inp -5.66099020966660 OK ( 1.22 sec) HF-dfield-debug.inp - OK ( 7.72 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.29 sec) HF-loc-field-gopt.inp -5.66976248261240 OK ( 2.82 sec) HF-loc-field-debug.inp - OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-2 (53 of 303) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-p-efield (70 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-5 h2o_dip12.inp 0.197550892244E+00 OK ( 5.78 sec) h2o_dip13.inp 0.149038318610E+00 OK ( 7.32 sec) h2o_dip13b.inp 0.151671831680E+00 OK ( 9.53 sec) h2o_dip13c.inp 0.168627194800E+00 OK ( 9.53 sec) h2o_dip14.inp 0.815745822812E+00 OK ( 14.21 sec) h2o_dip15.inp 0.176997002028E+00 OK ( 10.33 sec) h2o_dip15b.inp 0.153260708430E+00 OK ( 10.57 sec) h2o_dip16.inp 0.157128093391E+00 OK ( 6.40 sec) h2o_dip16b.inp 0.131279651053E+00 OK ( 12.95 sec) h2o_dip17.inp 0.105779050371E+00 OK ( 8.42 sec) h2o_dip18.inp 0.164232838919E+00 OK ( 6.42 sec) h2o_dip19.inp 0.132011222456E+00 OK ( 12.00 sec) h2o_dip20.inp 0.260620397227E+00 OK ( 6.52 sec) h2o_dip21.inp 0.176823912039E+00 OK ( 6.32 sec) h2o_dip22.inp 0.135209164224E+00 OK ( 7.99 sec) h2o_dip23.inp 0.292668779108E+00 OK ( 7.41 sec) h2o_dip24.inp 0.143426431134E+00 OK ( 9.86 sec) h2o_dip25.inp 0.149038318610E+00 OK ( 6.04 sec) h2o_dip35.inp 0.159623722231E+00 OK ( 6.04 sec) h2o_dip36.inp 0.159624169779E+00 OK ( 10.83 sec) h2o_dip37.inp 0.145842142530E+00 OK ( 10.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-debug-5 (43 of 303) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-stress (71 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-stda-force h2o_f12.inp -5.85052842359979 OK ( 17.71 sec) h2o_f13.inp -5.76860088550337 OK ( 18.02 sec) h2o_f14.inp -5.76860088550337 OK ( 19.64 sec) h2o_f18.inp -5.77037437397446 OK ( 21.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-stda-force (59 of 303) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa (72 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499353805462 OK ( 17.53 sec) h2o_f12.inp -17.23314437863361 OK ( 13.59 sec) h2o_f13.inp -17.21220472999239 OK ( 21.21 sec) h2o_f14.inp -17.07269323277576 OK ( 28.84 sec) h2o_f15.inp -17.18915023364721 OK ( 9.89 sec) h2o_f16.inp -17.18920547157522 OK ( 11.23 sec) h2o_f17.inp -17.20476266425017 OK ( 10.68 sec) h2o_f18.inp -16.70951381991762 OK ( 18.18 sec) h2o_f19.inp -17.21018149299889 OK ( 24.60 sec) h2o_f20.inp -17.18911873596080 OK ( 13.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force-2 (49 of 303) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kg (73 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.66 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.73 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.84 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.89 sec) tmol.inp -41.90853885813243 OK ( 0.95 sec) h2.inp -1.03458111733093 OK ( 0.83 sec) h2_kab.inp -0.99816595710837 OK ( 0.79 sec) h2o-md.inp -185.14802701162785 OK ( 16.09 sec) h2o_str.inp -5.76547341028038 OK ( 6.16 sec) h2o-atprop.inp -185.16704903779492 OK ( 17.19 sec) h2o-atprop0.inp -187.45499307088997 OK ( 2.55 sec) si_geo.inp -14.55678348978413 OK ( 3.71 sec) si_kp.inp -14.75431716922751 OK ( 36.03 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.72 sec) ghost.inp -1.03458109975585 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-1 (52 of 303) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ec (74 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 13.55 sec) CH2O_s1.inp 0.00464871 OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stda (69 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ec-force (75 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force h2o_f01.inp -16.97072210462683 OK ( 16.04 sec) h2o_f02.inp -17.00582465515409 OK ( 15.09 sec) h2o_f03.inp -17.00548875392313 OK ( 15.02 sec) h2o_f04.inp -17.10679698046836 OK ( 12.58 sec) h2o_f05.inp -17.09136193487503 OK ( 15.13 sec) h2o_f06.inp -16.55487974588564 OK ( 19.92 sec) h2o_f07.inp -17.00806155863189 OK ( 20.37 sec) h2o_f08.inp -17.12526295779479 OK ( 13.25 sec) h2o_f09.inp -17.21975280563096 OK ( 16.60 sec) h2o_f10.inp -17.02954820220555 OK ( 14.13 sec) h2o_f10b.inp -17.08503047402408 OK ( 16.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force (48 of 303) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-4 (76 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985E+00 OK ( 9.45 sec) ch2o_t2.inp 0.243152E+00 OK ( 10.72 sec) ch2o_t3.inp 0.182932E+00 OK ( 13.78 sec) ch2o_t4.inp 0.241502E+00 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-3 (67 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-3 (77 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25546054861E-01 OK ( 5.18 sec) H2O_stress_numdiag_mme.inp 7.71586250340E-02 OK ( 8.61 sec) H2_stress_num.inp -3.15708775887E+00 OK ( 6.92 sec) H2_stress_num_mme.inp -1.10003978490E+00 OK ( 9.21 sec) CH3_stress_an.inp 1.66390391697E+01 OK ( 12.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-stress (71 of 303) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-scc (78 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846813 OK ( 3.27 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 3.75 sec) He2-cdft-diag-2.inp -4.526329530761154 OK ( 3.77 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 2.14 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.15 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 2.12 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 2.14 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.09 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 2.12 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112393011 OK ( 3.38 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417543204 OK ( 3.26 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790131168 OK ( 2.19 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520308 OK ( 22.43 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492508 OK ( 20.18 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075433088 OK ( 27.17 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176762 OK ( 24.75 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401537 OK ( 13.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-diag (51 of 303) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-scc-2 (79 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 10.62 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 9.55 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 11.74 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 8.62 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 13.80 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 11.53 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-2 (66 of 303) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx (80 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385554239 OK ( 22.17 sec) H2O_H2_pbe_mp2.inp -18.317851247004374 OK ( 28.97 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815354 OK ( 12.02 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935010 OK ( 71.24 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711927 OK ( 11.48 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 11.22 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 19.60 sec) H2O_H2_pbe_grid.inp -18.324624975505834 OK ( 21.07 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387297 OK ( 9.62 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378216 OK ( 9.12 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.71 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766031 OK ( 33.22 sec) H2O_H2_pbe_FAB.inp -18.382658543409438 OK ( 28.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-embed (37 of 303) done in 301.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rel (81 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917899750798 OK ( 15.18 sec) h2o_f22.inp -17.20666199813931 OK ( 13.93 sec) h2o_f23.inp -16.71305460100548 OK ( 26.88 sec) h2o_f24.inp -17.20661694195615 OK ( 26.84 sec) h2o_f26.inp -16.75274791420364 OK ( 15.61 sec) h2o_f27.inp -16.75153365714948 OK ( 22.11 sec) h2o_f28.inp -16.73227374450247 OK ( 15.05 sec) h2o_f29.inp -17.20831564978903 OK ( 10.91 sec) h2o_f30.inp -17.20236904221089 OK ( 21.78 sec) h2o_f31.inp -17.21316685764173 OK ( 18.18 sec) h2o_f32.inp -17.20999702031157 OK ( 15.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-force-3 (50 of 303) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ls-rtp (82 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376179 OK ( 11.02 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244282 OK ( 10.16 sec) RI_RPA_CH3.inp -7.415612316029160 OK ( 13.55 sec) RI_RPA_H2O_SYRK.inp -17.145691221376179 OK ( 10.99 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 4.31 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 10.69 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 11.23 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055653 OK ( 15.12 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745092 OK ( 5.42 sec) RI_RPA_H2O_svd.inp -17.145691221376179 OK ( 10.95 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968484 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa (72 of 303) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-qps (83 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kg H2_MD.inp -3.154885004530199 OK ( 20.67 sec) H2_MD-2.inp -3.154887182968119 OK ( 15.99 sec) H2_MD-3.inp -2.128219412324298 OK ( 10.80 sec) H2-libxc.inp -3.045353063882906 OK ( 1.02 sec) H2-libxc-ot.inp -3.045353063674066 OK ( 3.75 sec) H2-libxc-diag.inp -3.045353063886812 OK ( 1.85 sec) geo-phase-1.inp -2.229629926392758 OK ( 23.05 sec) geo-phase-2.inp - OK ( 0.21 sec) H2_KG-1.inp -3.085715087444293 OK ( 1.34 sec) H2_KG-2.inp -3.226998411469711 OK ( 5.11 sec) H2_H2O-xcLC.inp -18.143825548681008 OK ( 1.98 sec) H2_H2O-xcLLP.inp -18.143534965542077 OK ( 1.81 sec) H2_H2O-xcPW86.inp -18.143043341041853 OK ( 1.90 sec) H2_H2O-xcPW91.inp -18.142668217740209 OK ( 1.89 sec) H2_H2O-xcT92.inp -18.143724635395117 OK ( 1.75 sec) H2_H2O_ks.inp -18.130229623675405 OK ( 2.74 sec) H2_H2O_lsks.inp -18.130225855669188 OK ( 2.65 sec) H2-none.inp -3.359680078380664 OK ( 3.22 sec) H2_H2O-vdW.inp -18.149003391709385 OK ( 2.06 sec) H2_H2O-lri.inp 0.00011458 OK ( 8.09 sec) H2_H2O-kglri.inp -18.315742966382235 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kg (73 of 303) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-pseudo (84 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153533 OK ( 2.11 sec) H2_H2O_ec.inp -18.464108628179229 OK ( 4.88 sec) H2_H2O_ecprim.inp -18.407102543305765 OK ( 3.66 sec) 2H2O_ecmao.inp -34.083890171069179 OK ( 14.62 sec) 2H2O_ecmao2.inp -34.443711491858565 OK ( 8.03 sec) HF_ec_dipole.inp -24.891706036835362 OK ( 8.27 sec) HF_ec_field.inp -24.890870603139508 OK ( 8.05 sec) H2O_ec_trs4.inp -17.296853080783333 OK ( 2.29 sec) N2_ec_tc2.inp -19.814762143139106 OK ( 2.50 sec) H2O_ec_sign.inp -17.296852591883390 OK ( 2.24 sec) H2O_ec_otdiag_gs.inp -17.215533866999234 OK ( 2.00 sec) H2O_ec_otdiag_atomic.inp -17.262953794245764 OK ( 2.87 sec) N2_ec.inp -19.908845246568180 OK ( 4.27 sec) H2O_ec.inp -17.262953794245835 OK ( 3.66 sec) H2_H2O_KSKGeH_AO_grad.inp 0.01991310 OK ( 10.85 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 9.79 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 1.69 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 1.64 sec) H2_H2O_KSKGeH_AO_an.inp 1.95042985057E+02 OK ( 5.59 sec) H2_H2O_KSKGeH_MO_an.inp -9.06100773905E-01 OK ( 21.54 sec) H2_H2O_LSKGaH_AO_an.inp 1.49007996537E+02 OK ( 3.55 sec) H2_H2O_LSKGaH_MO_an.inp 1.49107834133E+02 OK ( 2.94 sec) H2O_KSH_MO_an.inp 4.50118137345E+01 OK ( 0.76 sec) H2O_KSH_AO_numdiag.inp -2.41849782044E+00 OK ( 4.65 sec) N2_ec-hfx.inp -19.815843571755934 OK ( 4.83 sec) N2_ec-hfx-admm.inp -19.843417497266721 OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ec (74 of 303) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-7-1 (85 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ec-force N2_t01.inp -19.81197882293529 OK ( 7.48 sec) N2_t02.inp -19.81193992207866 OK ( 13.14 sec) N2_t03.inp -19.81193992207866 OK ( 13.52 sec) N2_t04.inp -19.91950764923053 OK ( 7.01 sec) N2_t05.inp -19.45601327302840 OK ( 9.42 sec) N2_t06.inp -19.89228099202197 OK ( 14.67 sec) N2_t07.inp -19.44508292698253 OK ( 6.73 sec) N2_t08.inp -19.54242231073764 OK ( 5.92 sec) N2_t08b.inp -19.54242225421455 OK ( 6.45 sec) N2_t09.inp -19.52266035514097 OK ( 7.06 sec) N2_t10.inp -19.10767135870041 OK ( 8.72 sec) N2_t11.inp -19.87201569403329 OK ( 15.13 sec) N2_t12.inp -19.87215956274958 OK ( 15.92 sec) N2_t13.inp -19.87400375270014 OK ( 13.86 sec) N2_t14.inp -19.87377227302796 OK ( 14.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ec-force (75 of 303) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest-force-mixing (86 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 64.88 sec) ice.inp -46.31849039724639 OK ( 16.91 sec) ice2.inp -46.30633640910415 OK ( 35.47 sec) Ru_geo.inp -7.01246011516355 OK ( 27.99 sec) ef_stress1.inp - OK ( 55.89 sec) ef_stress2.inp - OK ( 5.99 sec) ef_stress3.inp - OK ( 67.67 sec) ef_stress4.inp - OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-5 (56 of 303) done in 295.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-8 (87 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861037 OK ( 4.08 sec) H2O-field-gopt-lsd.inp -16.84348812829898 OK ( 6.40 sec) H2O-field.inp -15.90320150373302 OK ( 1.04 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 1.75 sec) HF-field.inp -24.70767796237108 OK ( 7.42 sec) HF-field-gopt.inp -24.70292863028870 OK ( 21.12 sec) HF-field-debug.inp - OK ( 36.52 sec) HF-dfilter-debug.inp - OK ( 24.78 sec) HF-dfield-gopt.inp -24.70417205608727 OK ( 15.11 sec) HF-dfield.inp -24.70404339826412 OK ( 7.46 sec) HF-dfield-debug.inp - OK ( 39.49 sec) HF-loc-field.inp -24.70412191165739 OK ( 7.59 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 21.31 sec) HF-loc-field-debug.inp - OK ( 17.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-p-efield (70 of 303) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot (88 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rel h2o-1.inp -75.93975427735778 OK ( 7.22 sec) h2o-2.inp -75.93978939364423 OK ( 7.38 sec) h2o-3.inp -75.94409355457323 OK ( 25.45 sec) h2o-4.inp -75.95928404079257 OK ( 26.47 sec) h2o-5.inp -75.51398967199935 OK ( 24.20 sec) Hg_rel.inp -19596.66535617787304 OK ( 51.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rel (81 of 303) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-grad (89 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055971 OK ( 7.31 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 5.25 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 2.66 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 2.83 sec) H2O-ls-rtp.inp -17.08907732641317 OK ( 5.04 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641317 OK ( 1.37 sec) H2O-ls-emd-scf-restart.inp -17.08906866055971 OK ( 1.95 sec) H2O-ls-emd-mcweeny.inp -17.08906866055972 OK ( 6.58 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336617 OK ( 2.10 sec) emd-KG.inp -18.11820168769548 OK ( 4.00 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 4.01 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.36 sec) H2O-ls-emd-mixing.inp -17.08894042536416 OK ( 12.44 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 75.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ls-rtp (82 of 303) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-plus_u (90 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 2.21 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 2.35 sec) H2O-hfx-3.inp -75.90339016479470 OK ( 2.33 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.65 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.86 sec) H2O_pw.inp -3.7204188635 OK ( 5.46 sec) H2O_pw_a.inp -3.7270114713 OK ( 5.25 sec) H2O_pw_b.inp -1.9046706475 OK ( 4.71 sec) 4H2O-disk.inp -301.75610704462650 OK ( 8.62 sec) 4H2O-mix-disk-ram.inp -301.75610704462650 OK ( 8.15 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462650 OK ( 18.91 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 21.13 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 13.17 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 13.26 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.32 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.64 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 6.91 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 6.82 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 11.09 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx (80 of 303) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-3 (91 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.86 sec) base2.inp -4.08611630192434 OK ( 15.29 sec) base3.inp -4.08519715577319 OK ( 30.51 sec) str1.inp -4.08612900850098 OK ( 11.73 sec) str2.inp -32.67544573650540 OK ( 69.78 sec) str3.inp -4.08521550626912 OK ( 74.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-scc-2 (79 of 303) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-3 (92 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 7.82 sec) hcn_ts_r.inp 0.0841824082 OK ( 7.81 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 7.02 sec) hcn_ts_fix_e.inp -0.0641024101 OK ( 15.85 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 16.05 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 15.94 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 16.24 sec) hcn_md.inp -16.50121471895415 OK ( 10.86 sec) hcn_meta_coord.inp -16.65113632013807 OK ( 12.23 sec) hcn_meta_chaincoord.inp -16.64019903493696 OK ( 11.75 sec) hcn_meta_chaincoord_kind.inp -16.64019903493696 OK ( 11.65 sec) H2O_meta_pop.inp -17.15519748747580 OK ( 10.23 sec) H2O_meta_langevin.inp -17.16840567431624 OK ( 12.69 sec) Au13ico_mtd.inp -433.32355790138115 OK ( 23.14 sec) Au12_rmsd_AB_mtd.inp -397.79481882167670 OK ( 17.54 sec) Au12_rmsd_A_mtd.inp -397.77606915972405 OK ( 17.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-3 (77 of 303) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-2 (93 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.70 sec) ch2o-2.inp -5.75087368892706 OK ( 0.27 sec) ch2o-3.inp -5.75463060809440 OK ( 0.93 sec) H+.inp 0.23499952945092 OK ( 0.89 sec) ch2o-4.inp -5.75087369849490 OK ( 0.83 sec) ch2o-5.inp -5.75463063389095 OK ( 3.01 sec) ch2o.inp -5.75087391751536 OK ( 0.22 sec) ch2o-r.inp -5.75087391754637 OK ( 0.18 sec) ch2o-p.inp -5.75087391754637 OK ( 0.26 sec) co.inp -5.04980895105760 OK ( 0.17 sec) h2o-1.inp -130.55701160134799 OK ( 3.29 sec) h2o-2.inp -130.54671457543003 OK ( 2.54 sec) h2o-3.inp -130.53135445145830 OK ( 3.25 sec) h2o-4.inp -130.55701202522698 OK ( 3.41 sec) h2o.inp -130.41378131485655 OK ( 1.39 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 3.86 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.52 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.41 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.47 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.42 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.34 sec) h2o-5.inp -130.55701160134799 OK ( 3.99 sec) test-lsd.inp -5.75878702495210 OK ( 2.04 sec) fa_atprop.inp -5.75463073188988 OK ( 0.71 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.20 sec) h2o_atprop.inp -130.55609411129299 OK ( 10.38 sec) h2o_md.inp -130.43511524968500 OK ( 6.24 sec) h2o_emd.inp -4.06522754234820 OK ( 6.12 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.18 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 8.03 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.15 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.84 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.80 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.77 sec) h2o_disp3.inp -130.76542984866680 OK ( 7.45 sec) h2o-6.inp -131.25337252595804 OK ( 7.88 sec) h2o-7.inp -131.26536755467671 OK ( 11.43 sec) h2o-atprop1.inp -130.77763634728421 OK ( 11.12 sec) h2o-atprop2.inp -131.68099550861828 OK ( 11.22 sec) h2o-atprop3.inp -131.33465894123029 OK ( 7.58 sec) c_kp1.inp -13.76936383448731 OK ( 19.29 sec) c_kp2.inp -13.76786043591555 OK ( 13.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-scc (78 of 303) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-3 (94 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 1.64 sec) H2O-6.inp -17.14603641519601 OK ( 0.67 sec) H2-geo-1.inp -0.58531808516601 OK ( 0.98 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.30 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.77 sec) H2-geo-4.inp -1.09108573600834 OK ( 7.68 sec) H2-geo-5.inp -1.15154865139810 OK ( 21.33 sec) Cu.inp -64.51883502594852 OK ( 1.41 sec) H2O-debug-1.inp -8.12084591824420 OK ( 3.40 sec) H2O-debug-2.inp -16.00183627257293 OK ( 1.93 sec) H2O-debug-3.inp -15.74262975093195 OK ( 1.36 sec) H2O-debug-4.inp -15.74262975093195 OK ( 1.57 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 8.54 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 17.74 sec) H2O-debug-7.inp -34.01122049555045 OK ( 15.10 sec) C2H4-meta.inp -14.34735860769571 OK ( 1.77 sec) test-pdb.inp -115.77996962516340 OK ( 4.41 sec) H2O+SC.inp - OK ( 2.56 sec) spin_restraint.inp -4.63868802467818 OK ( 4.74 sec) H2O-meta_g.inp -17.16168353866057 OK ( 6.10 sec) H2O-meta_hydro.inp -77.65379785769210 OK ( 5.54 sec) H2O-7.inp -17.14737299451046 OK ( 2.42 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 1.94 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 1.93 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.58 sec) NO2-EFG-1.inp 0.2895206349765669E+00 OK ( 1.22 sec) H2O-8.inp -16.99998002342145 OK ( 1.27 sec) H2O-9.inp -17.16151288984376 OK ( 9.70 sec) H.inp -0.40345508311902 OK ( 1.27 sec) basis_none_1.inp -17.10569678759928 OK ( 20.12 sec) basis_none_2.inp -17.11076726695882 OK ( 14.94 sec) cell-1.inp -21.0495583581 OK ( 1.53 sec) cell-2.inp -21.0496558677 OK ( 1.32 sec) He3_multi_ddapc.inp -7.33496694470482 OK ( 2.63 sec) N.inp -9.66927782045849 OK ( 0.83 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.77 sec) h2o-otdiag.inp -17.09951347031073 OK ( 5.44 sec) h2o-diag.inp -16.10105776251689 OK ( 0.62 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 1.28 sec) h2o-otdiag-lsd.inp -12.43939517338418 OK ( 6.42 sec) H2O-extpot.inp -17.140002715569008 OK ( 5.82 sec) H-extpot.inp 0.367583149161543 OK ( 2.35 sec) H2O-analytic_vee.inp -17.165089831918657 OK ( 8.52 sec) H2O-read_cube.inp -17.165069594404674 OK ( 4.09 sec) 2H2O_meta_welltemp.inp -34.16302155139743 OK ( 4.49 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 2.43 sec) H2O-gapw.inp -17.13880431623732 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-4 (76 of 303) done in 288.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-1 (95 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589266 OK ( 11.97 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460365 OK ( 35.08 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 3.69 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 5.24 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905323 OK ( 36.69 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257268 OK ( 52.75 sec) O2-triplett-ADMMS.inp -31.21968910646353 OK ( 10.32 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-qps (83 of 303) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-1 (96 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 59.28 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 60.48 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 4.67 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 5.99 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 6.94 sec) w512_pint_piglet.inp 218.99114652708650 OK ( 41.56 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 7.73 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 8.14 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858019 OK ( 9.61 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.77 sec) he32_density.inp -2.1415575929544138E-005 OK ( 4.30 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 37.38 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 13.38 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 37.24 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 37.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Pimd/regtest-2 (64 of 303) done in 381.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-1 (97 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 116.59 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 25.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest-force-mixing (86 of 303) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-as-1 (98 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766972980210703 OK ( 12.83 sec) H2O_grad_gpw.inp -16.990049644746140 OK ( 12.75 sec) H2_H2_no_freeHFX.inp -2.307710999246912 OK ( 6.82 sec) O2_dyn.inp -31.519148246527127 OK ( 7.54 sec) O2_dyn_mme.inp 0.50585576 OK ( 17.10 sec) CH_dyn_screen.inp -5.700358024897974 OK ( 10.09 sec) MOM_MP2_geoopt.inp -13.969925129556978 OK ( 10.42 sec) H2O_MD_mme.inp -17.056807598425298 OK ( 15.83 sec) H2_MP2_debug.inp -1.146241031776841 OK ( 15.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-grad (89 of 303) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-12 (99 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227882 OK ( 25.65 sec) C-HF-q4-semi.inp 7.4532330748 OK ( 13.45 sec) C-rsPBE-q4-semi.inp 7.3738759259 OK ( 14.09 sec) C-rsPBE-q4-num.inp 7.3738760166 OK ( 5.33 sec) C-rsPBE-q4-num-herm.inp 7.3738759188 OK ( 4.50 sec) H-B3LYP-q1.inp 2.5428631018 OK ( 21.74 sec) O-B97-q6.inp 30.4819187892 OK ( 20.54 sec) O-PBE0-q6.inp 2038.8603479675 OK ( 11.94 sec) O_KG.inp 0.9385716532E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.14 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.48 sec) C_nlcc_3.inp 21.5234170978 OK ( 8.18 sec) C_nlcc_4.inp 1463.2285505180 OK ( 24.70 sec) upf1.inp -5.352864657647 OK ( 0.78 sec) upf2.inp -5.363886120382 OK ( 0.63 sec) ecp1.inp -5.362932801635 OK ( 0.10 sec) ecp2.inp -5.362932801635 OK ( 0.13 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.65 sec) C_basis2.inp -37.728835366125 OK ( 0.16 sec) C_basis3.inp -13.923782735900 OK ( 0.61 sec) C_grb.inp -5.360945665362 OK ( 0.87 sec) C_grb2.inp -5.360945665362 OK ( 0.92 sec) Li_NLCC.inp 0.5527955347 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-pseudo (84 of 303) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa (100 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.29 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.44 sec) h2o_pint_qs_nve.inp -17.137404051037041 OK ( 9.71 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 9.64 sec) h2o_pint_qs_nose_restart.inp -17.129536882732666 OK ( 9.95 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.30 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.30 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.30 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.28 sec) he32_only.inp -2.1415575929544138E-005 OK ( 65.27 sec) he32_only_restart.inp -1.4377236656991907E-005 OK ( 61.17 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 64.60 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 63.84 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 61.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Pimd/regtest-1 (63 of 303) done in 415.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-uks-1 (101 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 21.37 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 19.09 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 3.39 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 15.52 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132567 OK ( 44.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-3 (92 of 303) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-libxc (102 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886796 OK ( 38.87 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 45.80 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 24.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-2 (93 of 303) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-2 (103 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 3.19 sec) H2O-rks-otcg.inp 0.00810424621838 OK ( 4.51 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 3.12 sec) H2O-uks-otcg.inp 0.00708256744914 OK ( 6.26 sec) H2O-rks-diag-mulliken.inp 0.04016461029713 OK ( 3.31 sec) H2O-rks-otcg-mulliken.inp 0.04016161497581 OK ( 11.38 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 3.46 sec) H2O-uks-otcg-mulliken.inp 0.04340807378296 OK ( 19.36 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 1.75 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.81 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 2.13 sec) H2O-uks-otcg-lowdin.inp 0.08365011953255 OK ( 2.67 sec) H2O-rks-u_ramping.inp 0.04016157908014 OK ( 10.60 sec) H2O-uks-u_ramping.inp 0.04016672557448 OK ( 16.86 sec) H2O-rks-u_ramping_reset.inp 0.04016030371716 OK ( 14.22 sec) H2O-uks-u_ramping_reset.inp 0.04016518517460 OK ( 21.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-plus_u (90 of 303) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw-cubic (104 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329223 OK ( 2.22 sec) H2O_pao_exp.inp -17.202700832968358 OK ( 19.97 sec) H2O_pao_fock.inp -17.202700809208693 OK ( 46.04 sec) H2O_pao_rotinv.inp -17.202692125266438 OK ( 111.35 sec) H2O_pao_eq_prim.inp -17.202700829854844 OK ( 1.16 sec) H2O_pao_gth.inp -17.202684748188741 OK ( 47.65 sec) H2O_pao_exp_cluster.inp -17.202700830167217 OK ( 1.60 sec) H2O_pao_exp_cluster_sp.inp -17.202699905995072 OK ( 1.14 sec) H2O_pao_exp_sp.inp -17.202699761174497 OK ( 1.10 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 40.68 sec) H2O_pao_exp_hybrid.inp -17.202700830087181 OK ( 8.22 sec) H2O_pao_fock_hybrid.inp -17.202700806801566 OK ( 13.89 sec) H2O_pao_rotinv_hybrid.inp -17.202694081029236 OK ( 39.22 sec) H2O_pao_gth_hybrid.inp -17.202681595947638 OK ( 4.80 sec) H2O_ref2.inp -17.202822380856798 OK ( 2.25 sec) H2O_pao_rotinv_restart.inp -17.202811345556867 OK ( 2.28 sec) H2O_pao_check_grad.inp - OK ( 24.40 sec) H2O_pao_mixing.inp -17.204697953018275 OK ( 22.89 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-2 (65 of 303) done in 422.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-xc (105 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.41 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.48 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.59 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.77 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.87 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.75 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.66 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.86 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.23 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.45 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.50 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.18 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.33 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.16 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.12 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.06 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.71 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.56 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.73 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.58 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.81 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.88 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.74 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.60 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.55 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.58 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.68 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.49 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.56 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.93 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.80 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.88 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.80 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.92 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.94 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.76 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.02 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 6.52 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.46 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.93 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 11.22 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.45 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.41 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.65 sec) UO2-4x4x4-core-shell-debug.inp 0.000002502559 OK ( 2.37 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.62 sec) UO2-4x4x4-autofit.inp -948.240950199997769 OK ( 1.98 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.27 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.52 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.27 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.28 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-7-1 (85 of 303) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-2 (106 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.77 sec) si8_broy_stm.inp -30.92831595126394 OK ( 4.18 sec) si8_broy_wc.inp 1902.3465033455 OK ( 3.49 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 5.96 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 5.82 sec) si8_broy_dav_t300.inp -30.97124289409302 OK ( 4.72 sec) si8_broy_dav_t300_r.inp -31.06536104796947 OK ( 6.50 sec) si8_broy_dav_t5000_r.inp -31.15851464212454 OK ( 4.70 sec) si8_broy_dav_t300_lsd.inp -30.97300207097179 OK ( 8.19 sec) si8_broy_std_md.inp -31.06548770703510 OK ( 12.23 sec) si8_broy_dav_md.inp -31.07283550686806 OK ( 12.61 sec) si8_broy_davsparse_md.inp -31.06607603274030 OK ( 12.09 sec) si8_broy_ch.inp -30.95911274385513 OK ( 8.15 sec) mao_1.inp -34.30168601758554 OK ( 16.22 sec) mao_2.inp -34.30168601758554 OK ( 15.35 sec) mao_3.inp -34.30168601758554 OK ( 16.34 sec) mao_4.inp -16.76483187199731 OK ( 17.98 sec) mao_5.inp -17.15424637321071 OK ( 4.44 sec) local_energy.inp -34.30165995965505 OK ( 5.81 sec) local_stress.inp -31.06560242697213 OK ( 16.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-8 (87 of 303) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-2-2 (107 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.64 sec) C2H4.inp -13.40449179131761 OK ( 3.25 sec) He2_ddapc_constraint.inp -5.12409717641057 OK ( 4.33 sec) He2_ddapc_constraint-2.inp -45.93927844338221 OK ( 4.34 sec) He2_ddapc_constraint-3.inp -6.83736408153837 OK ( 4.88 sec) He2_none.inp -5.14307655580282 OK ( 2.20 sec) He2_none_full_all.inp -5.14633419449011 OK ( 5.38 sec) He2_none_full_single.inp -5.14635296460524 OK ( 4.44 sec) He2_none_full_inverse.inp -5.14635321496892 OK ( 4.31 sec) He2_lumos.inp - OK ( 16.33 sec) H2O-geo-ot-evals.inp -16.79779859561350 OK ( 1.89 sec) H2O-geo-ot-mols.inp -33.56384349082020 OK ( 3.19 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 6.62 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 4.74 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 9.20 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 11.43 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 9.66 sec) H2O-geo-ot-lumo-all.inp -17.08951226957507 OK ( 6.13 sec) sic_ddapc_rt.inp -13.49756236388896 OK ( 2.31 sec) He2_ddapc_constraint-4.inp -5.11306984458348 OK ( 4.46 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 15.36 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 9.28 sec) sic_energy.inp -16.68885651353143 OK ( 0.94 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.92 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.44 sec) He_a_xz.inp -2.79892418663783 OK ( 0.46 sec) He_a_yz.inp -2.79892418663782 OK ( 0.47 sec) He_a_xy.inp -2.79892418663783 OK ( 0.46 sec) He_a_x.inp -2.79892988624904 OK ( 0.45 sec) He_a_y.inp -2.79892988624904 OK ( 0.42 sec) He_a_z.inp -2.79892988624904 OK ( 0.44 sec) H2O-geo-dos-1.inp -17.11090886164502 OK ( 4.73 sec) H2O-geo-dos-2.inp -17.11090886164502 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot (88 of 303) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-1 (108 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 9.05 sec) wfn_mix_1.inp -16.04727679179013 OK ( 4.52 sec) wfn_mix_2.inp -17.19408422718460 OK ( 17.40 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 14.27 sec) wfn_mix_loc-1.inp -16.86459883779057 OK ( 4.75 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 14.94 sec) wfn_mix_loc_mark-1.inp -16.75084004876651 OK ( 3.13 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 11.59 sec) H2O-delta-01.inp -16.81088193411486 OK ( 15.60 sec) H2O-delta-02.inp -17.17819891050901 OK ( 8.03 sec) H2O-delta-03.inp -16.81088185881687 OK ( 15.74 sec) H2O-delta-04.inp -17.17819854564586 OK ( 7.79 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-3 (94 of 303) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-2 (109 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328920 OK ( 0.67 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 9.65 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 1.34 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 1.59 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.95 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 1.43 sec) H2O-qmmm-gauss-6.inp -16.78375982393303 OK ( 1.37 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 1.32 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 1.39 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 1.24 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 1.09 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.71 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 1.48 sec) H2O-qmmm-gauss-13.inp -16.67363982385490 OK ( 2.78 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 2.13 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 6.20 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.48 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.78 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.62 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 4.38 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.44 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134871 OK ( 21.81 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361093 OK ( 31.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-1 (96 of 303) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-1 (110 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916432 OK ( 1.64 sec) H2_pao_exp.inp -1.160920889695207 OK ( 27.68 sec) H2_pao_fock.inp -1.160920879048898 OK ( 26.56 sec) H2_pao_rotinv.inp -1.160920882476232 OK ( 6.72 sec) H2_pao_gth.inp -1.160920853948902 OK ( 16.03 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 9.20 sec) H2_pao_exp_checkgrad.inp - OK ( 3.69 sec) H2_pao_fock_checkgrad.inp - OK ( 7.73 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.69 sec) H2_pao_gth_checkgrad.inp - OK ( 15.70 sec) H2_pao_fock_checkforces.inp - OK ( 5.70 sec) H2_pao_rotinv_checkforces.inp - OK ( 5.74 sec) H2O_hybrid_ML.inp -17.187378917545423 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-1 (95 of 303) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-wfn-fitting (111 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672850 OK ( 51.15 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 36.43 sec) Hplus_dbl_cstr_md.inp -0.240556884153807 OK ( 20.04 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 21.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-1 (97 of 303) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lvlshift (112 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.81 sec) H+.TI.inp 0.01842623370778 OK ( 0.91 sec) He2H-.inp -0.64219584186828 OK ( 0.76 sec) H+-bloechl.inp 0.01842328533407 OK ( 0.62 sec) He2H-bloechl-md.inp -0.53855807719669 OK ( 1.23 sec) He2H-bloechl.inp -0.33998448719914 OK ( 0.67 sec) H2O-bloechl.inp -17.15579833528765 OK ( 4.10 sec) H2O-bloechl-Spl.inp -17.15578542650506 OK ( 4.27 sec) H2O-bloechl-restraint.inp -17.14839328266437 OK ( 4.76 sec) CN.inp 0.751382 OK ( 0.82 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 2.92 sec) 2H2O_bsse.inp -0.000221 OK ( 2.23 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.61 sec) 3H2O_bsse.inp -1.271011 OK ( 4.49 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.89 sec) OH-H2O-bsse.inp -0.112213 OK ( 10.85 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 1.66 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.24 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.59 sec) H2O-ref-2.inp -17.14023455845740 OK ( 1.17 sec) H2O-ata.inp -17.14619637034163 OK ( 1.59 sec) CN-lowdin.inp 1.000000 OK ( 0.78 sec) H-ROKS.inp -0.47437344093798 OK ( 1.06 sec) N-ROKS.inp -9.72861898224367 OK ( 1.25 sec) O2-ROKS.inp -31.86289250218324 OK ( 4.41 sec) H+solv1.inp -0.10460403923645 OK ( 3.85 sec) H2O-solv.inp -14.76967241543255 OK ( 3.41 sec) H2O-solv2.inp -14.76967241543255 OK ( 3.36 sec) H2O-xc_none.inp -13.34544293762802 OK ( 2.76 sec) dynamics.inp -15.53408184307076 OK ( 0.74 sec) CH3OH.inp - OK ( 0.91 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 2.56 sec) rsgrid-dist-3.inp -16.47649111001143 OK ( 4.62 sec) dynamics-2.inp -17.19699427513621 OK ( 3.33 sec) ghost_overlap.inp -17.10554013359492 OK ( 2.22 sec) ghost_overlap_vdw.inp -17.10561530430222 OK ( 2.16 sec) NO2-mulliken.inp 1.000000 OK ( 3.06 sec) NO2-lowdin.inp 1.000000 OK ( 3.00 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 1.19 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242798 OK ( 7.79 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577856 OK ( 37.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-3 (91 of 303) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw (113 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376179 OK ( 11.10 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244282 OK ( 9.80 sec) RI_RPA_CH3.inp -7.415612316029160 OK ( 13.50 sec) RI_RPA_H2O_SYRK.inp -17.145691135520433 OK ( 9.55 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 4.46 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 11.13 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 11.78 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055653 OK ( 15.21 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745092 OK ( 5.39 sec) RI_RPA_H2O_svd.inp -17.145691221376179 OK ( 11.24 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968484 OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-rpa (100 of 303) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest (114 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681085E+03 OK ( 10.48 sec) O2-UKS-NMR-2.inp 0.681439E+03 OK ( 11.71 sec) O2-UKS-NMR-3.inp 0.681335E+03 OK ( 10.42 sec) O2-UKS-NMR-4.inp 0.714209E+03 OK ( 4.13 sec) O2-UKS-NMR-5.inp 0.681439E+03 OK ( 11.60 sec) O2-UKS-NMR-6.inp 0.681439E+03 OK ( 11.60 sec) O2-UKS-NMR-7.inp 0.681242E+03 OK ( 11.38 sec) O2-UKS-NMR-8.inp 0.681439E+03 OK ( 11.71 sec) O2-UKS-NMR-9.inp 0.681335E+03 OK ( 10.28 sec) O2-UKS-NMR-10.inp 0.681242E+03 OK ( 11.20 sec) O2-UKS-NMR-11.inp 0.681439E+03 OK ( 11.93 sec) O2-UKS-NMR-12.inp 0.683116E+03 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-uks-1 (101 of 303) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-periodic (115 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.34 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.48 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.27 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.31 sec) water_massive.inp -0.643671130135E+01 OK ( 1.84 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.61 sec) acn-3.inp - OK ( 1.52 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.37 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.32 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.34 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.30 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.48 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.70 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.83 sec) test_pair.inp -0.138093943980071 OK ( 0.12 sec) test_ub1.inp 3.217393655177664 OK ( 0.06 sec) test_ub2.inp 2.580760859555949 OK ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 1.78 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.34 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.43 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.36 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.33 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.36 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.63 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.66 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.38 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.37 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.54 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.47 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.43 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.53 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.56 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.47 sec) interface.inp -0.582242994901E+00 OK ( 0.20 sec) interface-2.inp - OK ( 0.17 sec) mfi_geo.inp 0.1229559807 OK ( 1.33 sec) mfi_geo2.inp 0.0119785072 OK ( 2.62 sec) mfi_geo3.inp 0.0000039863 OK ( 2.72 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.24 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.22 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.23 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.20 sec) argon_opt_cell.inp -0.1961397869 OK ( 21.25 sec) argon_opt_cell_ks.inp -0.1951755517 OK ( 17.72 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 2.00 sec) Si_tersoff.inp -4.9278652447 OK ( 3.47 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.82 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.85 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.36 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.41 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-12 (99 of 303) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-stda (116 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743417 OK ( 5.55 sec) H2O-3.inp -23.374149178307519 OK ( 19.87 sec) N3-rp_colvar.inp -270.215634431176227 OK ( 17.42 sec) Periclase.inp -44.998481897028796 OK ( 7.02 sec) Periclase_2.inp -42.823082251611140 OK ( 15.10 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 7.11 sec) LM-KSDO.inp -5270.28169316253752 OK ( 8.95 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 13.19 sec) SiO2.inp -2190.75485594417842 OK ( 18.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-2 (103 of 303) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-opt (117 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.04 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 ( 0.04 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.04 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.07 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.08 sec) 1H2_PBE.inp -1.15888443195058 OK ( 18.56 sec) 3H2_PBE.inp -0.79527067237622 OK ( 31.23 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 18.64 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 30.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-xc (105 of 303) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-6 (118 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 5.83 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 8.46 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 7.81 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 16.81 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 4.37 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074741 OK ( 13.24 sec) H2O-hybrid-cam-lda0.inp -76.47215215214946 OK ( 3.56 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 15.94 sec) H2O-tpssx_libxc.inp -33.88300963208588 OK ( 3.07 sec) diamond_br89_libxc_uks.inp -11.06630465114327 OK ( 21.70 sec) diamond_br89_libxc.inp -11.06581270880656 OK ( 15.28 sec) H2O-tpss_lsd.inp -34.34060245665994 OK ( 8.62 sec) H2O-old_interface.inp -76.34479499905677 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-libxc (102 of 303) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-1 (119 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 7.42 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 7.67 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 8.78 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 8.56 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 15.13 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005367545 OK ( 8.78 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644227484 OK ( 8.84 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 25.32 sec) G0W0_OH_PBE.inp 11.80 OK ( 13.82 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.61 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 13.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw-cubic (104 of 303) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-4 (120 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 5.64 sec) almo-no-deloc.inp -137.557304847844136 OK ( 4.83 sec) s-almo-no-deloc.inp -376.100830281438448 OK ( 8.72 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340225 OK ( 9.56 sec) FH-chain.inp -98.108319996508882 OK ( 6.91 sec) ion-pair.inp -115.006279639495077 OK ( 52.85 sec) LiF.inp -127.539319485672138 OK ( 15.33 sec) zero-electron-frag.inp -98.728605260076520 OK ( 10.88 sec) matrix-iterate.inp -127.379124535159889 OK ( 18.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-2 (106 of 303) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/MC/regtest (121 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 5.28 sec) h2_gapw_2-2.inp 4.08762365 OK ( 5.31 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 5.83 sec) h2_gapw_2-3.inp 6.34129968 OK ( 5.83 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 6.58 sec) h2_gapw_2-4.inp 10.57997133 OK ( 6.50 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 5.08 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 5.07 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 5.64 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 5.90 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 6.24 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 6.17 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 4.18 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 4.36 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 4.85 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 5.00 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 5.59 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 5.43 sec) h2o_gapw_2-2.inp -76.01197041050627 OK ( 7.00 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 6.96 sec) ch2_gapw_2-3.inp -38.91914381184127 OK ( 12.43 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 12.64 sec) ch2_gapw_pp_2-3.inp -6.51646227467066 OK ( 13.55 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 13.10 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 11.55 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 11.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-as-1 (98 of 303) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-mp2 (122 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 11.85 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 12.17 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 11.54 sec) c2h2-gpw-off.inp 0.261219 OK ( 11.49 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 11.72 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 12.23 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 11.57 sec) c2h2-gpw-restore.inp 0.261219 OK ( 11.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lvlshift (112 of 303) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-3 (123 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258178 OK ( 5.26 sec) ZrF2-PM6.inp -986.05934590957406 OK ( 1.99 sec) Hg_cat.inp -17.60873200000000 OK ( 0.37 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.13 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.11 sec) Fe2.inp -841.18110698087821 OK ( 0.99 sec) FeC.inp -545.05816363206486 OK ( 0.69 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.77 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.67 sec) FeH_8cat.inp -46.77363824958215 OK ( 0.51 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341351 OK ( 4.75 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258178 OK ( 5.16 sec) CH3Cl2.inp -675.24590158166961 OK ( 2.87 sec) c2h5cl.inp -567.95662868872830 OK ( 29.38 sec) sio2.inp -655.26147156432000 OK ( 9.67 sec) stp1.inp -1789.84713338782581 OK ( 0.40 sec) stp2.inp -1866.80999960499548 OK ( 0.57 sec) stp3.inp -1830.57737362865964 OK ( 0.56 sec) stp4.inp -1855.59205973408143 OK ( 0.52 sec) stp6.inp -1789.84713338782581 OK ( 0.44 sec) scan_zn_1w_cp2k.inp -282.31129947389235 OK ( 5.43 sec) zn_1w_debug.inp -329.29454943607192 OK ( 28.82 sec) H2O-32.inp -10178.11028409530809 OK ( 8.41 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.78 sec) 2h2o_disp1.inp -649.05174548613377 OK ( 0.29 sec) 2h2o_disp2.inp -649.05174548613377 OK ( 0.31 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-2-2 (107 of 303) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-4 (124 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-1 CO.inp -110.24233125201373 OK ( 0.71 sec) CO_xastphh.inp -100.25171072116497 OK ( 1.73 sec) CO_xastphh_r.inp -90.51322995242249 OK ( 2.90 sec) CO_xastpfh.inp -79.09997117400104 OK ( 4.08 sec) CH3SH_xastpfh_overlap.inp -430.51912534155173 OK ( 27.18 sec) CH3SH_xastpfh_list.inp -430.51907934798288 OK ( 8.10 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 11.30 sec) c8_pmix_gapw_all_xashh.inp -297.77088288743397 OK ( 8.97 sec) c8_broy_gapw_all.inp -303.76231051465976 OK ( 2.52 sec) c8_broy_gapw_all_xashh.inp -296.95066303777867 OK ( 23.05 sec) CO_xastpfh_gsot.inp -79.09997113686418 OK ( 6.39 sec) CO_xastpflex.inp -104.77564814878511 OK ( 14.65 sec) CO_xastpflex_c0.3l0.7.inp -96.35035959806488 OK ( 2.37 sec) CO_xastpflex_c0.3.inp -96.24333752598291 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-1 (110 of 303) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-4 (125 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071320 OK ( 15.32 sec) CH3-PBE0.inp -7.36936246287969 OK ( 10.21 sec) CH3-PBE0_TC.inp -7.35880126707146 OK ( 25.62 sec) CH4-HSE06.inp -8.07752172778804 OK ( 9.49 sec) CH4-HSE06_2.inp -8.07752172778804 OK ( 9.53 sec) CH4-HSE06_TC_2.inp -8.07752172778804 OK ( 15.55 sec) CH4-rsLDA.inp -8.48091146595462 OK ( 11.86 sec) CH4-PBE0.inp -8.07859057522773 OK ( 7.21 sec) CH4-PBE0_TC.inp -8.06493647354320 OK ( 15.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-wfn-fitting (111 of 303) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-ri (126 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-1 c_1.inp -45.10384660417733 OK ( 12.35 sec) c_2.inp -45.68042106170536 OK ( 22.35 sec) c_3.inp -45.66762356227685 OK ( 14.11 sec) c_4.inp -45.66762356227685 OK ( 14.46 sec) c_5.inp -46.02680478900024 OK ( 9.38 sec) c_6.inp -45.65758013574268 OK ( 9.37 sec) c_gapw.inp -302.06260708591799 OK ( 22.41 sec) c_gapwxc.inp -45.66746891470728 OK ( 17.71 sec) cn_1.inp -49.27303752713079 OK ( 18.37 sec) c_dos.inp -45.65703654036622 OK ( 16.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-1 (108 of 303) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-md (127 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.21 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.32 sec) H2O-coul-0.inp -76.02314790926957 OK ( 2.37 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.01 sec) CH3-trunc-auto.inp -39.13005530524276 OK ( 4.64 sec) CH3-trunc-1.inp -39.36116309744146 OK ( 5.88 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 10.46 sec) CH3-coul-0.inp -39.39910229689053 OK ( 5.27 sec) h2o-respa.inp -76.02310918725249 OK ( 27.61 sec) h2o-respa_restart.inp -76.02267217093639 OK ( 18.62 sec) H2O-id-auto.inp -88.00800458675083 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-periodic (115 of 303) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-2-1 (128 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 7.11 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 17.87 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.60 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.43 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.50 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.95 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 8.15 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.77 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 4.82 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.71 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.46 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.98 sec) water_xTB.inp 0.185374E+00 OK ( 13.41 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 13.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt-stda (116 of 303) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lrigpw-2 (129 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414048 OK ( 1.15 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 1.37 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.64 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.77 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.68 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 2.16 sec) H2S-gapw.inp -11.26886317831776 OK ( 0.95 sec) HF_gapw_all_LB.inp -98.78814781391250 OK ( 1.80 sec) OF_gapw_all_lsd_LB.inp -174.10093735008562 OK ( 3.35 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.72 sec) He2-all.inp -5.00398521082518 OK ( 1.24 sec) He2-all-md.inp -5.02915069972236 OK ( 5.33 sec) H2O-gapw-gth-pvh.inp -17.16034506414048 OK ( 1.28 sec) H2O-gapw-all_noortho.inp -75.88145710711727 OK ( 1.91 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.76 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.86 sec) Be_GAPW.inp -14.78558413889690 OK ( 0.94 sec) Na_atom.inp -154.80563563672789 OK ( 17.95 sec) h2o_dist.inp -17.10541211310299 OK ( 2.88 sec) H2S-gapw-gop.inp -11.25667348799464 OK ( 2.53 sec) H2S-gapw-ot.inp -11.03318649928664 OK ( 1.22 sec) H2S-gapw-gop-ot.inp -11.25777225805331 OK ( 3.07 sec) xrd.inp - OK ( 2.00 sec) HF_gapw_TPSS.inp -100.48684877597675 OK ( 68.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw (113 of 303) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-4 (130 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877447 OK ( 13.28 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 3.17 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 10.79 sec) RI_MP2_CH3.inp -7.284101370683138 OK ( 6.78 sec) RI_MP2_CH3_auto.inp -7.283986189880402 OK ( 6.49 sec) RI_MP2_H2O_svd.inp -17.049485626823483 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-mp2 (122 of 303) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-4 (131 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.30 sec) mol.inp -0.713831957463E+02 OK ( 28.10 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.48 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.57 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.08 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.18 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.38 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.62 sec) water_3_full.inp -12.8190719912 OK ( 2.05 sec) water_3_full_num.inp -12.8190719693 OK ( 1.94 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 9.20 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.90 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 9.25 sec) zwitt.inp -0.336338875788E+02 OK ( 8.67 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 9.71 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 10.49 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 10.28 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest (114 of 303) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-pol (132 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.34 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.06 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.37 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.16 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.71 sec) no-gapw-1.inp 0.158644E+04 OK ( 11.43 sec) no-gapw-2.inp 0.131706E+05 OK ( 4.38 sec) no-gapw-3.inp 0.131911E+05 OK ( 6.01 sec) no-gapw-4.inp 0.333318E+03 OK ( 10.16 sec) no-gapw-5.inp 0.163501E+05 OK ( 3.30 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.54 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.42 sec) no-gapw-1-distributed.inp 0.158656E+04 OK ( 11.25 sec) no-gapw-1-replicated.inp 0.158656E+04 OK ( 11.71 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.60 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.74 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.48 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.51 sec) no-gapw-gpw-1.inp 0.161859E+04 OK ( 2.46 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.94 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.29 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-6 (118 of 303) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-4 (133 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-4 CO.inp -111.98853660284651 OK ( 1.43 sec) CO_xastpxfh.inp -92.34078808086187 OK ( 3.62 sec) CO_xastpxfh_locall.inp -92.76703520816078 OK ( 4.99 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 5.56 sec) CO_xastpxfh_pdos.inp -92.34078808086187 OK ( 5.77 sec) H2O_gpw.inp -17.10774257570884 OK ( 5.71 sec) Ne-BP.inp -128.04346037104079 OK ( 4.80 sec) H2O_gpw_full_gapw.inp -17.10774257570884 OK ( 5.86 sec) H2O_Onopaw.inp -17.10774257570884 OK ( 5.50 sec) H2O_allnopaw.inp -16.14000416635634 OK ( 16.04 sec) H2O_Hnopaw_pp.inp -14.67461500144267 OK ( 0.79 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.65 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.81 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.75 sec) H2O_Onopaw_gop.inp -17.10699808931149 OK ( 4.78 sec) Fe.inp -1169.32261586003847 OK ( 1.20 sec) H2O_constant_extpot_GAPW.inp -17.15693243216040 OK ( 5.66 sec) H2O_uniform_efield_GAPW.inp -17.15696477358601 OK ( 7.64 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 10.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-4 (120 of 303) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-cdft (134 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.84 sec) MC_QS_restart.inp -51.34909000 OK ( 3.54 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.02 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 4.31 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.66 sec) canonical.inp 0.55333815 OK ( 0.22 sec) canonical_bias.inp 0.38566238 OK ( 0.99 sec) virial.inp -.723498E+03 OK ( 1.04 sec) hmc.inp -2.49775342 OK ( 20.62 sec) MC_QS_cluster.inp -123.50714373283495 OK ( 43.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/MC/regtest (121 of 303) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw (135 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 6.25 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825145 OK ( 4.84 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541388 OK ( 4.96 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825145 OK ( 4.87 sec) MD-1.inp -8.09070010111083 OK ( 18.96 sec) MD-2_OT.inp -8.08815690678400 OK ( 20.10 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 19.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-4 (124 of 303) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-1 (136 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.84 sec) geo_opt_cg_2pnt.inp -35.282422123859696 OK ( 0.76 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 1.48 sec) geo_opt_cg_gold.inp -35.282422125930715 OK ( 1.30 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.43 sec) cell_opt_direct_bfgs.inp -35.644084205321633 OK ( 1.37 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 1.49 sec) cell_opt_direct_cg_gold.inp -35.644084195146718 OK ( 3.80 sec) cell_opt_direct_lbfgs.inp -35.644084204264736 OK ( 0.68 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653536 OK ( 4.53 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151552129 OK ( 2.35 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938597 OK ( 5.56 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205258949 OK ( 4.92 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084201809854 OK ( 2.35 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.04 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241965 OK ( 0.77 sec) cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 2.04 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 1.83 sec) cs_geo_opt_lbfgs.inp -34.165775670048291 OK ( 0.35 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233512 OK ( 1.53 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 1.07 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578726 OK ( 3.43 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212192 OK ( 0.46 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767869 OK ( 2.84 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395703952326 OK ( 1.51 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438496 OK ( 2.94 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395841696237 OK ( 1.71 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395811836879 OK ( 1.51 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265929 OK ( 0.77 sec) cell_sym_cubic.inp -129.122479135684529 OK ( 2.64 sec) cell_sym_hexagonal.inp -129.052065328389801 OK ( 3.39 sec) cell_sym_monoclinic.inp -129.286370319041339 OK ( 3.14 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702840265 OK ( 3.01 sec) cell_sym_none.inp -129.286370206878473 OK ( 3.16 sec) cell_sym_orthorhombic.inp -129.286369453605744 OK ( 2.82 sec) cell_sym_rhombohedral.inp -129.034371050828838 OK ( 2.37 sec) cell_sym_tetragonal_ab.inp -129.236924336212837 OK ( 2.73 sec) cell_sym_tetragonal_ac.inp -129.221950279004488 OK ( 2.50 sec) cell_sym_tetragonal_bc.inp -129.123186086819999 OK ( 2.44 sec) cell_sym_tetragonal.inp -129.236924336212837 OK ( 2.56 sec) cell_sym_triclinic.inp -129.286370206878473 OK ( 3.01 sec) cell_opt_constraint_none.inp -1210.562919201188151 OK ( 2.85 sec) cell_opt_constraint_xy.inp -1210.460826329129077 OK ( 3.45 sec) cell_opt_constraint_z.inp -1210.524637046745283 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-opt (117 of 303) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-1 (137 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359829 OK ( 17.57 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 27.39 sec) almo-md-no-aspc.inp -136.473484272129724 OK ( 9.84 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 18.46 sec) almo-md.inp -136.622582484212387 OK ( 11.11 sec) almo-md-wannier.inp -136.473478973446674 OK ( 7.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-md (127 of 303) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-1 (138 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903290 OK ( 7.78 sec) argon06.inp -85.18920856558479 OK ( 4.46 sec) argon07.inp -85.02497817793926 OK ( 11.54 sec) argon08.inp -85.02306261372534 OK ( 11.47 sec) argon09.inp -85.02787775598856 OK ( 6.50 sec) argon10.inp -85.02786470427102 OK ( 6.77 sec) argon11.inp -84.67837136855216 OK ( 11.22 sec) argon12.inp -84.67843111945314 OK ( 13.62 sec) argon13.inp -84.81673425600196 OK ( 6.26 sec) argon14.inp -84.69943317947241 OK ( 3.43 sec) argon-beef.inp -42.46387625350554 OK ( 13.79 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.56 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.55 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 9.13 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-3 (123 of 303) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-15 (139 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.04 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.62 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.13 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.34 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.32 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.41 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 3.79 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.10 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 6.80 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.92 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.52 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 3.16 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 2.37 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 2.18 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.47 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 2.55 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 2.86 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 4.74 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.18 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.12 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.73 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.72 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.41 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.54 sec) argon_atprop.inp -0.211229963864E+00 OK ( 4.81 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.10 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 7.49 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-4 (125 of 303) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest (140 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600120110656 OK ( 11.75 sec) 2H2O_dpa_2.inp -34.38595246789992 OK ( 11.64 sec) 2H2O_dpa_3.inp -34.38555812944082 OK ( 12.57 sec) 2H2O_dpa_4.inp -34.32111656315732 OK ( 10.67 sec) 2H2O_dpa_5.inp -34.38555814252236 OK ( 18.43 sec) 2H2O_dpa_6.inp -34.32111653438605 OK ( 16.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lrigpw-2 (129 of 303) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-2 (141 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668885356 OK ( 11.65 sec) Al2O3.inp -202.455703790501275 OK ( 4.72 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.33 sec) Co_complex.inp -134.129933982237162 OK ( 2.77 sec) N3_rp_md.inp -270.165560049582723 OK ( 19.43 sec) N3_dp_md.inp -270.165693708854860 OK ( 18.91 sec) N3_rp_dp_md.inp -270.165612978418551 OK ( 18.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-4 (131 of 303) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-epr-1 (142 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.18 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 24.13 sec) deca_cg.inp -0.710872118265618 OK ( 0.60 sec) deca_sc.inp -0.252779471272457 OK ( 1.18 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.11 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.15 sec) nacl_cg.inp -160.303854183954797 OK ( 3.21 sec) nacl_sc.inp -160.303854183864075 OK ( 6.41 sec) quartz_cg.inp 0.110910625643E+02 OK ( 18.23 sec) quartz_sc.inp 0.110910625668E+02 OK ( 18.12 sec) flibe.inp -0.117512040363E+01 OK ( 0.34 sec) fli_small1.inp 1.310083443876858 OK ( 0.08 sec) fli_small2.inp -0.280532103030175 OK ( 0.07 sec) fli_small3.inp -0.204261021617205 OK ( 0.06 sec) KCl.inp -24.179348645557017 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-pol (132 of 303) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lrigpw (143 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005871 OK ( 14.64 sec) H2_dist_0.9_pao.inp -1.153696829899649 OK ( 15.58 sec) H2_dist_1.2_pao.inp -1.105593015895879 OK ( 13.10 sec) H2_dist_0.9_GP.inp -1.153605590905274 OK ( 0.99 sec) H2_dist_0.9_NN.inp -1.153602373736041 OK ( 4.02 sec) H2_dist_0.9_LAZY.inp -1.153510619360648 OK ( 1.24 sec) H2_GP_pot_checkforces.inp - OK ( 7.21 sec) H2_GP_overlap_checkforces.inp - OK ( 6.28 sec) H2_GP_r12_checkforces.inp - OK ( 6.62 sec) H2_LAZY_checkforces.inp - OK ( 6.79 sec) H2_NN_r12_checkforces.inp - OK ( 9.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-4 (130 of 303) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-5 (144 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395058 OK ( 1.02 sec) NO2_lsd.inp -41.80953286582597 OK ( 2.66 sec) Ar-2.inp -21.04944231395059 OK ( 1.01 sec) Ar-3.inp -21.04610871679242 OK ( 0.80 sec) H2O_tddfpt.inp - OK ( 15.22 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 35.93 sec) Ar-4.inp -21.02354170107191 OK ( 1.74 sec) Ar-5.inp -20.99356122928005 OK ( 0.90 sec) pyridine.inp -57.88808976772812 OK ( 2.27 sec) Ar-12.inp -20.98454527375586 OK ( 0.32 sec) Ar-6.inp -63.10192148105190 OK ( 0.63 sec) Ar-7.inp -63.10192148105188 OK ( 0.63 sec) Ar-8.inp -63.10192148105187 OK ( 0.65 sec) Ar-9.inp -63.29915444324033 OK ( 1.09 sec) Ar-10.inp -63.29916456439324 OK ( 0.88 sec) Ar-11.inp -63.29916456439325 OK ( 0.84 sec) Ar-13.inp -21.19887770475345 OK ( 2.16 sec) K2.inp -0.37652979317666 OK ( 1.55 sec) H2.inp -1.06345574964568 OK ( 0.44 sec) H2O-geoopt.inp -17.15265559026891 OK ( 2.37 sec) H2O-fixed.inp -17.15247383327702 OK ( 2.28 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.81 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.81 sec) H2-inpp.inp - OK ( 0.58 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.64 sec) core_pp_1.inp -17.06757316686474 OK ( 0.45 sec) core_pp_2.inp -16.52445511182577 OK ( 0.61 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.20 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.65 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.52 sec) H2O-none.inp -17.64549062000256 OK ( 0.42 sec) H2O-noheader.inp -17.64549062000256 OK ( 0.52 sec) h4.t1.inp -2.09271001057907 OK ( 0.51 sec) h4.t2.inp -1.16908577343929 OK ( 0.61 sec) h4.t3.inp -2.02728809228922 OK ( 0.60 sec) h4.t4.inp 2.20545334174388 OK ( 0.65 sec) h4.t5.inp -2.09271001057907 OK ( 0.53 sec) h2.t1.inp -1.13667556232085 OK ( 6.31 sec) h2.t2.inp -1.13667556232085 OK ( 6.20 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 25.60 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 1.06 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.08 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.03 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.13 sec) Ne_debug.inp -34.33457110264324 OK ( 4.39 sec) ghost_md.inp 0.00000000000000 OK ( 3.25 sec) hf.inp -19.51410572422217 OK ( 0.49 sec) He_PBE.inp -1.14398524502663 OK ( 1.32 sec) h2q.inp -0.76162210587785 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-1 (119 of 303) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-3 (145 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.15 sec) c2h4.inp -311.78373390456744 OK ( 0.15 sec) ch2o.inp -475.58698781898647 OK ( 0.27 sec) ch4.inp -180.05471494670982 OK ( 0.12 sec) ch4-restart.inp -180.05471494670988 OK ( 0.09 sec) h2o.inp -348.56201315272006 OK ( 0.60 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.99 sec) h2op.inp -325.35457974557704 OK ( 0.26 sec) hcn.inp -346.49686119222844 OK ( 0.16 sec) hf.inp -499.98506659307861 OK ( 0.60 sec) nh4.inp -256.98965446201578 OK ( 0.39 sec) st.inp -2068.33296097919083 OK ( 1.47 sec) ch4-ot.inp -180.05385433112971 OK ( 0.72 sec) h2o_lsd-ot.inp -348.56201309940349 OK ( 14.06 sec) O-ROKS.inp -316.09951999999998 OK ( 0.12 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.88 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.76 sec) hf_z.inp -499.28113628477752 OK ( 0.68 sec) h2o_meta.inp -0.127588615393E+02 OK ( 7.05 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.17 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.61 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.57 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.54 sec) md.inp -233.396761017515246 OK ( 3.74 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 1.14 sec) hcl.inp -279.22122951626670 OK ( 12.43 sec) hcl_ot.inp -279.22471953343603 OK ( 34.21 sec) hcl_z.inp -279.21403016786411 OK ( 10.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-2-1 (128 of 303) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-6 (146 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524360648 OK ( 10.96 sec) H2O-hfx-identity.inp -75.70775582870903 OK ( 8.47 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303453316 OK ( 17.53 sec) H2O-hybrid-b3lyp.inp -76.15358900493860 OK ( 2.23 sec) CH-hfx-ri-mo.inp -37.91967383839903 OK ( 2.12 sec) CH-hfx-ri-rho.inp -38.26006228356503 OK ( 15.66 sec) CH3-ADMM.inp -7.36918928538354 OK ( 9.78 sec) CH3-hfx-converged.inp -7.21317273071462 OK ( 35.32 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949203056 OK ( 37.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-ri (126 of 303) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-4 (147 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725443413 OK ( 9.73 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 11.72 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 21.04 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 20.86 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 2.71 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 2.79 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-1 (136 of 303) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mom-2 (148 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940705 OK ( 7.77 sec) HeH-water-cdft-state-1.inp - OK ( 16.42 sec) HeH-water-cdft-state-2.inp - OK ( 11.81 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 5.27 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 7.28 sec) HeH-water-mixed-cdft-3.inp -2.564762048107756 OK ( 13.56 sec) HeH-water-mixed-cdft-4.inp -2.564762048117082 OK ( 18.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-cdft (134 of 303) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-block (149 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564402 OK ( 3.89 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855589 OK ( 6.10 sec) evGW_H2O_PBE.inp -17.052437673880839 OK ( 4.74 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855189074 OK ( 11.96 sec) evGW_OH_PBE.inp -16.414920515701255 OK ( 7.56 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185088933 OK ( 4.47 sec) G0W0_H2O_PBE_periodic.inp -17.144843116456276 OK ( 17.86 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.23 sec) evGW_OH_PBE_svd.inp -16.414920515702981 OK ( 7.29 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.112474185084194 OK ( 4.31 sec) scGW0_H2O_PBE.inp -17.118441200805592 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw (135 of 303) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-2 (150 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.67 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.21 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.33 sec) o2-gapw-uks-1.inp 0.754530E+03 OK ( 13.60 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.60 sec) c2h2_list-1.inp 0.287950E+03 OK ( 6.43 sec) no_list-1.inp 0.539191E+03 OK ( 11.37 sec) h2o-no2-selected-states-1.inp 0.431547E+03 OK ( 8.76 sec) h2o-no2-selected-states-2.inp 0.323211E+03 OK ( 12.91 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 5.62 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.57 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.24 sec) o2-gapw-uks-restart-1.inp 0.754530E+03 OK ( 13.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-4 (133 of 303) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-slab (151 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.79 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.50 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.47 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.50 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.64 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.05 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 4.92 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.28 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.08 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.32 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.23 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.00 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.45 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.77 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 17.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-1 (137 of 303) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-1 (152 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.69 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.74 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.75 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.77 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.72 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.69 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.74 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.67 sec) fixed_points.inp 17.200199874623529 OK ( 0.06 sec) mtd_test0.inp -0.752844452883E-02 OK ( 13.86 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 13.51 sec) mtd_test0_cuthill.inp -0.876148634830E-02 OK ( 13.41 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 13.05 sec) mtd_test0_cuthillslow.inp -0.980794744895E-02 OK ( 13.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-15 (139 of 303) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-5 (153 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.40 sec) h2o_rtp.inp -5.76549019124211 OK ( 9.12 sec) h2o_emd.inp -5.76683221354591 OK ( 6.73 sec) si8_wan.inp -14.36403406802526 OK ( 2.50 sec) si_kp.inp -14.75266668155247 OK ( 4.64 sec) tmol.inp -41.90853885813243 OK ( 1.17 sec) ch2o.inp -7.84456570305607 OK ( 0.50 sec) ch2o_print.inp -7.84456570305607 OK ( 0.58 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.14 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.93 sec) ch2o_loc.inp -13.55045387785824 OK ( 2.32 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.08 sec) si_print.inp -14.75266668154358 OK ( 4.75 sec) si_band.inp -14.75266668154358 OK ( 3.72 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.51 sec) graphite-stm.inp -7.91352193418841 OK ( 4.76 sec) si_dos.inp -14.75266668154358 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-3 (145 of 303) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-3 (154 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.128170E-02 OK ( 14.46 sec) NO2-EPR-2.inp -0.142773E-02 OK ( 18.83 sec) NO2-EPR-3.inp -0.166564E-02 OK ( 18.55 sec) NO2-EPR-keys-1.inp -0.130768E-02 OK ( 13.90 sec) H2Om.inp -75.90112324269239 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-epr-1 (142 of 303) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kind (155 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731288081 OK ( 11.80 sec) H2_tz2p_lri_diag.inp -1.05776908392940 OK ( 3.49 sec) H2_tz2p_lri_ot.inp -1.10263848159176 OK ( 3.54 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.09 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.05 sec) O2_debug_ints.inp - OK ( 4.41 sec) H2O_lri_stress.inp -17.14960221355677 OK ( 3.17 sec) H2O_lri_inv_autoselect.inp -17.14529622380719 OK ( 1.57 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 3.00 sec) H2O_lri_molopt.inp -17.16069009833428 OK ( 12.97 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lrigpw (143 of 303) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-3 (156 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 77.84 sec) Ar_2.inp -1055.79170847233831 OK ( 6.17 sec) Ar_3.inp -1055.30526447111015 OK ( 6.27 sec) Al_1_4.inp -8.27931596571900 OK ( 29.88 sec) H_sym.inp - OK ( 2.80 sec) cc1.inp -45.64761389790402 OK ( 46.25 sec) cc2.inp -46.03625569798454 OK ( 47.65 sec) C_bs.inp -11.26359819446578 OK ( 4.33 sec) C_band1.inp -45.08915810850806 OK ( 12.58 sec) C_band2.inp -45.08915810850806 OK ( 11.69 sec) C_band3.inp -45.08903830921250 OK ( 16.42 sec) ccn1.inp 12.8455 OK ( 17.15 sec) ccn2.inp 12.8456 OK ( 21.39 sec) ccn3.inp 3.7586 OK ( 7.22 sec) ccn4.inp 3.7586 OK ( 10.18 sec) cc2_lri.inp -55.63725190881017 OK ( 36.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-2 (109 of 303) done in 377.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-3 (157 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.54 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.81 sec) dftd3_t6.inp -84.2986351038 OK ( 5.39 sec) dftd3_t7.inp -84.2986244998 OK ( 5.60 sec) dftd3_t8.inp -0.00115782786021 OK ( 8.54 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.07 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.14 sec) dftd3_t11.inp -84.2986400085 OK ( 5.22 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.00 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.94 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.90 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.88 sec) dftd3_t16.inp -2.42360772709E-02 OK ( 3.19 sec) argon-vdW-DF1.inp -85.04054534692069 OK ( 1.66 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 1.73 sec) argon-vdW-DF-cx.inp -84.54205188165717 OK ( 1.68 sec) argon-vdW-DF1-C09.inp -84.50117957603226 OK ( 1.69 sec) argon-vdW-DF-optB88.inp -84.83650261177328 OK ( 2.99 sec) argon-vdW-DF-optPBE.inp -84.83934531955798 OK ( 3.26 sec) argon-vdW-DF2-b86r.inp -84.62927314675831 OK ( 1.75 sec) argon-vdW-DF-cx0p.inp -42.30332492815188 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-2 (141 of 303) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-3 (158 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 11.09 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581142 OK ( 9.91 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868137 OK ( 13.70 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 10.74 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959951 OK ( 13.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mom-2 (148 of 303) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-1 (159 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 10.91 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 12.08 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 12.84 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.49 sec) Ar_neumann.inp -21.07453252008566 OK ( 21.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-1-2 (150 of 303) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-2 (160 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 2.04 sec) H2O-print.inp -17.13993294347304 OK ( 5.84 sec) H2O-OT-1.inp -17.13993288711857 OK ( 2.65 sec) H2O-OT-2.inp -17.13993271169255 OK ( 2.31 sec) H2O-OT-3.inp -17.14010565296123 OK ( 6.94 sec) H2O-OT-4.inp -17.13983663796184 OK ( 1.28 sec) H2O-OT-5.inp -17.14028120016573 OK ( 0.77 sec) H2O-OT-6.inp -17.14023441038941 OK ( 3.96 sec) H2-1.inp -0.81434928939889 OK ( 2.07 sec) H2-2.inp -0.80551808334122 OK ( 1.53 sec) H2-3.inp -0.81893458480540 OK ( 2.14 sec) Ar-14.inp -20.95260103651541 OK ( 0.45 sec) Ar-15.inp -20.94915328744441 OK ( 0.74 sec) Ar-16.inp -20.95260103651541 OK ( 0.46 sec) Ar-17.inp -20.94915310647808 OK ( 0.55 sec) Ar-18.inp -20.95260103651541 OK ( 0.48 sec) Ar-19.inp -20.94915329488926 OK ( 0.64 sec) Ar-20.inp -20.95260103651541 OK ( 0.50 sec) Ar-21.inp -20.94915329581157 OK ( 0.63 sec) H2O-7.inp -16.61131960956055 OK ( 0.62 sec) H2O-8.inp -16.81098263922690 OK ( 2.81 sec) H2O-9.inp -16.81101028393629 OK ( 1.74 sec) H2O-10.inp -16.81101154661030 OK ( 2.02 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 4.11 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 2.99 sec) H2O-OT-ASPC-3.inp -17.13994199189047 OK ( 4.38 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 3.97 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 2.30 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.94 sec) H2O-bs_input.inp -17.13993294347304 OK ( 1.79 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 4.47 sec) H2O-broyden-2.inp -17.16049547904524 OK ( 4.53 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 3.67 sec) H2O-magnetic.inp 0.00000000 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-1 (138 of 303) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-dm (161 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 16.61 sec) JAC_us.inp -0.123302841454E+03 OK ( 16.53 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.73 sec) arginine.inp 0.109450724370E+00 OK ( 0.66 sec) arginine0.inp 0.115267385339E+00 OK ( 0.48 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.42 sec) water_reord.inp 0.183700943310E-02 OK ( 1.43 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.70 sec) liquid.inp -0.857747949868E+02 OK ( 1.82 sec) wat125.inp -0.201482786158E+01 OK ( 0.71 sec) wat125_Tanneal.inp 125.766658 OK ( 0.59 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.68 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.58 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.24 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.29 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.57 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.37 sec) acn-2.inp - OK ( 1.31 sec) H2OFe-5_75-2.inp - OK ( 0.77 sec) I3.inp 0.130398739829E+02 OK ( 0.40 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-5 (144 of 303) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-5-vib (162 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.47 sec) CH4-PBE0_TC.inp -7.94392207394981 OK ( 6.31 sec) CH3-PBE0_TC.inp -7.34351803811804 OK ( 7.67 sec) CH3-PBE0_TC_LRC.inp -7.35848767039025 OK ( 11.99 sec) CH4-PBE0_TC_LRC.inp -7.96099821193433 OK ( 9.05 sec) farming-1.inp - OK ( 13.53 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853594 OK ( 1.91 sec) Ne-periodic-shortrange.inp -772.98184640121065 OK ( 12.46 sec) wB97X-V.inp -1.11098988553847 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-4 (147 of 303) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pexsi (163 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.16 sec) c2h4.inp -311.78373390456744 OK ( 0.17 sec) ch2o.inp -475.58698781898715 OK ( 0.25 sec) ch4.inp -180.05471494670982 OK ( 0.18 sec) ch4-restart.inp -180.05471494670988 OK ( 0.11 sec) h2o.inp -348.56201315272011 OK ( 0.59 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.89 sec) h2op.inp -325.35457974557704 OK ( 0.27 sec) hcn.inp -346.49686119222844 OK ( 0.14 sec) hf.inp -499.98506659307844 OK ( 0.67 sec) nh4.inp -256.98965446201606 OK ( 0.29 sec) st.inp -2068.33296097000220 OK ( 1.53 sec) ch4-ot.inp -180.05385433112971 OK ( 0.77 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 14.89 sec) O-ROKS.inp -316.09951999999998 OK ( 0.09 sec) O2-ROKS.inp -641.56947944509773 OK ( 0.89 sec) NO2-ROKS.inp -746.41195754911485 OK ( 0.80 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.20 sec) h2op_2.inp -329.25843417974136 OK ( 2.21 sec) h2po4.inp -2630.34613336812936 OK ( 8.12 sec) geom.inp -5484.98115383713866 OK ( 10.25 sec) b2h6_pm6.inp -191.26932146375540 OK ( 0.57 sec) ch2o_pm6.inp -440.23051289700646 OK ( 0.52 sec) hcn_pm6.inp -314.52868313880890 OK ( 0.57 sec) H2O-MNDOD.inp -351.41062850631880 OK ( 0.85 sec) hcl.inp -277.98253318495534 OK ( 0.24 sec) brcl.inp -421.70439235613475 OK ( 0.42 sec) sih_x.inp -96.26092844300446 OK ( 0.22 sec) sih_y.inp -96.26092844300443 OK ( 0.23 sec) tio.inp -349.24954119989451 OK ( 0.28 sec) tio_noheader.inp -349.24954119989451 OK ( 0.46 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.18 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.15 sec) h2o_gks.inp -312.50238362395919 OK ( 0.17 sec) h2o_gks_p.inp -312.50255232278994 OK ( 3.19 sec) h2o_gks_e.inp -312.28506268669253 OK ( 2.85 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.91 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.83 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.83 sec) dimer_atprop.inp -697.08211512092782 OK ( 2.86 sec) h2o_vib.inp 1922.908914 OK ( 6.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest (140 of 303) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-2 (164 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.20 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.30 sec) JAC_distr.inp -0.123353543684E+03 OK ( 17.74 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.51 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.24 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 2.05 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.97 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 6.61 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.24 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.49 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.16 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.34 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.28 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.24 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.34 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.44 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.33 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.35 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.37 sec) cubane_15.inp 0.1143720633 OK ( 0.81 sec) cubane_0.inp 0.1143720633 OK ( 0.84 sec) cf_genpot_debug.inp - OK ( 0.43 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.47 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.31 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.43 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.23 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.21 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.80 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.77 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.67 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.67 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-6 (146 of 303) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-7-2 (165 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287969 OK ( 8.37 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287970 OK ( 8.13 sec) CH3-BP-NONE.inp -7.36784986947965 OK ( 8.52 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 9.91 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702630 OK ( 6.28 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348151 OK ( 11.96 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-1 (152 of 303) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sparsity (166 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 5.64 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522772 OK ( 5.22 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 5.78 sec) CH4-BP-CAUCHY.inp -8.07859057522772 OK ( 5.70 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 5.73 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.66 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003343616 OK ( 6.88 sec) admm_dbcsr_thread_dist.inp -217.92580754870033 OK ( 15.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-3 (154 of 303) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-polar (167 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134668 OK ( 40.20 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041629 OK ( 17.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ps-implicit-2-3 (158 of 303) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-4 (168 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 18.05 sec) H2-block-02.inp -5.92585104419149 OK ( 18.53 sec) H2-block-03.inp -5.92585104419149 OK ( 18.35 sec) H2-block-04.inp -5.92585104419150 OK ( 18.52 sec) H2-block-05.inp -6.05772455352533 OK ( 4.32 sec) H2-block-06.inp -5.79943194410815 OK ( 38.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-block (149 of 303) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nonortho (169 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-3 CO.inp -113.27555193628858 OK ( 7.48 sec) CO_xastpxhh.inp -103.60211898341174 OK ( 20.81 sec) CO_xastpval.inp -113.27555193676098 OK ( 1.40 sec) CO_xastpxhh_loclist.inp -89.94440214384676 OK ( 4.63 sec) CO_xes_core1homo0.inp -112.77416154443677 OK ( 9.96 sec) CO_xes_core0.5.inp -103.51266887220282 OK ( 19.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-3 (156 of 303) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-3 (170 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kind ch2o_1.inp -22.56644338703078 OK ( 0.94 sec) ch2o_2.inp -22.56644338703078 OK ( 0.93 sec) ch2o_3.inp -59.93603129436669 OK ( 0.93 sec) ch2o_4.inp -59.93603129436669 OK ( 0.85 sec) ch2o_5.inp -22.56644338703078 OK ( 0.95 sec) ch2o_6.inp -59.93603129436669 OK ( 0.97 sec) ch2o_7.inp -22.56644338703078 OK ( 0.98 sec) ch2o_8.inp -22.56644338703078 OK ( 0.84 sec) ch2o_9.inp -22.56644338703078 OK ( 0.78 sec) H2_upf.inp -1.13501865758828 OK ( 10.06 sec) H2O_upf.inp -17.11481109881021 OK ( 17.62 sec) CH2O_upf.inp -22.74199184907892 OK ( 21.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kind (155 of 303) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-trustr (171 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287968 OK ( 8.24 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 9.57 sec) CH3-BP-CAUCHY.inp -7.36936246287969 OK ( 8.50 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 9.81 sec) CH4-BP-MO_DIAG.inp -8.07859057522773 OK ( 5.25 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522772 OK ( 5.34 sec) CH4-BP-NONE.inp -8.07630758920459 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-2 (160 of 303) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-2 (172 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.28 sec) wat_freq_norot.inp 1736.710173 OK ( 0.29 sec) wat_freq_freeze.inp -37.593284 OK ( 0.26 sec) wat_mode_sel.inp - OK ( 0.26 sec) wat_mode_sel_range.inp - OK ( 0.24 sec) wat_md_vib_init.inp 165.643778 OK ( 0.17 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.83 sec) N3dye_geoopt.inp 0.5616272352 OK ( 24.83 sec) N3dye_vib_bfgs.inp 1503.824449 OK ( 4.33 sec) N3dye_vib_bfgs2.inp 1721.151837 OK ( 1.72 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.84 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.59 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.53 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.73 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-5-vib (162 of 303) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-md-extrap (173 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523573 OK ( 11.28 sec) CH3-BP-NONE_DM.inp -7.36784986947964 OK ( 8.54 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 9.63 sec) CH4-BP-NONE_DM.inp -8.07630758920477 OK ( 5.22 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 5.85 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825145 OK ( 4.92 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-admm-dm (161 of 303) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-2 (174 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851059 OK ( 4.60 sec) almo-guess.inp -137.653042892989561 OK ( 10.07 sec) almo-scf.inp -137.652214083398292 OK ( 10.93 sec) almo-d.inp -85.963944792927322 OK ( 22.21 sec) almo-fullx.inp -137.653899517159886 OK ( 5.71 sec) almo-fullx-then-scf.inp -137.653043387279297 OK ( 8.19 sec) almo-then-wannier.inp -137.653091045566271 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-1 (159 of 303) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST (175 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587668 OK ( 2.35 sec) Ar-ref-2.inp -42.09263109461519 OK ( 2.80 sec) Ar-ref-3.inp -42.11488990470018 OK ( 10.33 sec) Ar-ref-4.inp -42.28547136845753 OK ( 13.00 sec) Ar-ref-5.inp -42.11488990470014 OK ( 4.58 sec) Ar-ref-6.inp -42.28547136845749 OK ( 5.37 sec) Ar-ref-7.inp -42.28547136845749 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sparsity (166 of 303) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-2 (176 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340762 OK ( 12.73 sec) test_pexsi.inp -103.006481136747652 OK ( 7.22 sec) test_entropic_pexsi.inp -31.161826984964407 OK ( 18.03 sec) rho_mixing_pexsi.inp -43.839713739186458 OK ( 30.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pexsi (163 of 303) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-stress (177 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 26.65 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 26.39 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 26.58 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 27.52 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 24.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-slab (151 of 303) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-3 (178 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.98 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 17.08 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.14 sec) H2O_md_polar.inp 0.614441253833 OK ( 18.43 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.45 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.42 sec) h2o_LRraman_LRI.inp 0.004262339447 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-polar (167 of 303) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-1 (179 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223257 OK ( 8.03 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 3.66 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312664 OK ( 3.49 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702211 OK ( 9.24 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245452822 OK ( 3.06 sec) Li-hybrid-MCY3.inp -7.46323602712966 OK ( 13.29 sec) Ne-hybrid-MCY3.inp -128.86159937475253 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-3 (170 of 303) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-2-erf (180 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 0.61 sec) N3-2.inp -29.65932125326037 OK ( 2.81 sec) N3-3.inp -29.49104040641605 OK ( 3.32 sec) N3-4.inp -29.21393266858874 OK ( 3.15 sec) N3-5.inp -29.50636857433294 OK ( 5.92 sec) N3-6.inp -29.47155900748947 OK ( 3.35 sec) N3-7.inp -29.34245996480384 OK ( 3.88 sec) N3-8.inp -27.49588880551980 OK ( 2.56 sec) N3-9.inp -29.51855566764255 OK ( 2.31 sec) N3-10.inp -29.76885496566666 OK ( 1.65 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.83 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 1.24 sec) H-1.inp -0.48747822927140 OK ( 0.55 sec) H-2.inp -0.48747588716604 OK ( 0.46 sec) H2O-1.inp -15.42239209735921 OK ( 0.55 sec) H2O.inp -17.16150637179329 OK ( 2.25 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.93 sec) H2O-dist-2.inp -34.28553811389267 OK ( 0.95 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.99 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.93 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.42 sec) H2_trip.inp -0.71619563505473 OK ( 1.14 sec) C-sic-1.inp -5.25260234791277 OK ( 2.49 sec) C-sic-2.inp -5.28420620593517 OK ( 1.64 sec) C_ot.inp -5.33746454516257 OK ( 0.76 sec) C_fermi.inp -5.34109284627949 OK ( 0.68 sec) Al_fermi.inp -8.17296838715154 OK ( 3.02 sec) H2O-plan-2.inp - OK ( 2.45 sec) H2O-plan-3.inp - OK ( 3.07 sec) H2O-broy.inp -15.92280592863549 OK ( 0.93 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-2 (164 of 303) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-5 (181 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-4 4ring1.inp -596.99320452023903 OK ( 5.78 sec) 4ring2.inp -596.99253687579233 OK ( 5.81 sec) 5ring1.inp -747.21035426295373 OK ( 5.30 sec) 5ring2.inp -747.21035426295259 OK ( 5.37 sec) 5ring3.inp -747.20965558444425 OK ( 5.32 sec) 6ring1.inp -896.90110401255515 OK ( 5.03 sec) 6ring2.inp -896.90118006227056 OK ( 4.86 sec) 6ring3.inp -896.90058084917496 OK ( 5.08 sec) 6ring4.inp -896.90057395784186 OK ( 4.78 sec) 6ring5.inp -896.90289451062029 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-4 (168 of 303) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hole-funct (182 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.83 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.82 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.65 sec) H2_curvy-1.inp -27.808687287777055 OK ( 2.52 sec) H2_curvy-2.inp -27.808687287777055 OK ( 6.55 sec) H2_curvy-3.inp -27.808687287777055 OK ( 2.61 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.74 sec) H2O-ewindow-01.inp -17.178459065026129 OK ( 11.83 sec) H2O-dft-ecube.inp -51.496123149381390 OK ( 7.65 sec) H2O-dipole.inp 0.48621123 OK ( 5.22 sec) H2O-restart-write.inp -51.496123149381390 OK ( 4.86 sec) H2O-restart-read.inp -51.496123418414129 OK ( 2.31 sec) H2O-restart-read-curvy.inp -51.496124073690822 OK ( 3.15 sec) H2O-curvy-prop.inp -17.163926787927807 OK ( 6.06 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.79 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.74 sec) ch4_DIIS-TRS4.inp -7.995026750654232 OK ( 1.17 sec) cho_DIIS-TRS4.inp -22.137028020221511 OK ( 2.06 sec) C_TRS4.inp -5.308660082387425 OK ( 40.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-3 (157 of 303) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-1 (183 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 4.28 sec) si8_kerker.inp -31.15224294859116 OK ( 4.17 sec) si8_pulay.inp -31.16058546019446 OK ( 4.29 sec) si8_broy.inp -31.14863007620936 OK ( 4.30 sec) si8_pulay_md.inp -31.16148751713636 OK ( 17.97 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 7.43 sec) si8_pulay_reduce.inp -31.16058546019479 OK ( 4.20 sec) si8_pulay_restore.inp -31.16058546019446 OK ( 4.22 sec) si8_pulay_inverse.inp -31.16058546019481 OK ( 4.22 sec) si8_pulay_inv_dbcsr.inp -31.16058546019006 OK ( 4.26 sec) si8_pulay_off.inp -33.01431207828374 OK ( 4.19 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986721 OK ( 4.18 sec) si8_pulay_mocubes.inp -31.16058546019446 OK ( 4.25 sec) si7c_kerker_test4.inp -32.89224024014210 OK ( 5.19 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 5.26 sec) si7c_pulay_gapw.inp -32.83223837803973 OK ( 6.63 sec) si7c_broy_gapw.inp -32.75458171207588 OK ( 7.50 sec) si7c_broy_gapw_a04_atomic.inp -32.84004749683221 OK ( 9.01 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 1.96 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873962 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-5 (153 of 303) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-bs (184 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 6.05 sec) H2O-meta.inp -17.16168353866057 OK ( 6.14 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 2.89 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.58 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 3.82 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 3.82 sec) H2O-tpss.inp -34.47564039700950 OK ( 2.48 sec) H2O-tpss_new.inp -34.47564039700950 OK ( 2.24 sec) farming.inp - OK ( 5.23 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 6.30 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 3.57 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-2 (174 of 303) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt (185 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 2.16 sec) extrap-2.inp -34.29743946996328 OK ( 2.48 sec) extrap-3.inp -34.29743946992824 OK ( 2.29 sec) extrap-4.inp -23.96820620700135 OK ( 2.47 sec) extrap-5.inp -34.29743946992824 OK ( 2.29 sec) extrap-6.inp -34.29743970376204 OK ( 2.14 sec) extrap-7.inp -24.76638357918686 OK ( 2.49 sec) extrap-8.inp -34.29743792263582 OK ( 1.87 sec) extrap-9.inp -34.29743942804507 OK ( 2.56 sec) extrap-10.inp -34.29743946992824 OK ( 2.36 sec) extrap-1-far.inp -34.03789069166126 OK ( 2.08 sec) extrap-2-far.inp -34.03789067208657 OK ( 1.90 sec) extrap-3-far.inp -34.03789067213825 OK ( 2.03 sec) extrap-4-far.inp -34.03789067210305 OK ( 1.90 sec) extrap-5-far.inp -34.03789067213825 OK ( 2.00 sec) extrap-6-far.inp -34.03789055570316 OK ( 2.11 sec) extrap-7-far.inp -34.03789064672531 OK ( 2.35 sec) extrap-8-far.inp -34.03789067213740 OK ( 1.98 sec) extrap-9-far.inp -34.03789088339506 OK ( 2.71 sec) extrap-10-far.inp -34.03789067213825 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-md-extrap (173 of 303) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-3 (186 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679363E+00 OK ( 15.92 sec) ch3.inp 2.83902802187E+01 OK ( 9.01 sec) ch4-admm.inp -7.10695196301E+00 OK ( 12.88 sec) h2o.inp 1.26297506350E+01 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-stress (177 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-3 (187 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nonortho graphite.inp -0.195249325144E+02 OK ( 1.91 sec) graphite2.inp -0.197272966940E+02 OK ( 2.26 sec) graphite3.inp -0.195249325144E+02 OK ( 1.99 sec) graphite-stm.inp - OK ( 17.57 sec) graphite-lumo.inp -15.517030 OK ( 4.15 sec) graph_b111.inp 2.15956187930E+01 OK ( 19.36 sec) graph_b111_gapw.inp 1.70660769656E+01 OK ( 28.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nonortho (169 of 303) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-1 (188 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 11.15 sec) FHchain-dogleg.inp -99.282984855903294 OK ( 45.84 sec) water-ionic-md-cauchy.inp -33.942337065602480 OK ( 7.59 sec) ice-block-diag-trustr.inp -137.557304501045223 OK ( 23.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-trustr (171 of 303) done in 94.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 15.01 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 15.06 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272432 OK ( 15.22 sec) si8_noort_broy_wc_direct_ene.inp 555.1771785061 OK ( 16.10 sec) si8_lsd_broy_stm.inp -30.92831595126393 OK ( 6.63 sec) si8_lsd_broy_wc_ene.inp 1440.4655687393 OK ( 5.44 sec) si8_lsd_broy_wc.inp 2032.3788470784 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-2 (172 of 303) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-laplace-mp2 (189 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NNP/regtest-1 (190 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.35 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.29 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.51 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.16 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.20 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.54 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.15 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.28 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.85 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.19 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.51 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.62 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.42 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 2.17 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467499 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-2 (176 of 303) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-7 (191 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.34 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.31 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.69 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.59 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.66 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.77 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.62 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.60 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.65 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.85 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.80 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.69 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788224 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.37 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 1.98 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.99 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.74 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.84 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.70 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 1.26 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.50 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 0.99 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459951 OK ( 1.39 sec) UO2-2x2x2-cascade-1.inp -77.223324647984796 OK ( 3.17 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114837 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089638 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972881 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915550 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.57 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 0.79 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067226 OK ( 0.39 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070466 OK ( 0.38 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 2.35 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852063 OK ( 0.37 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855388 OK ( 0.40 sec) UO2-4x4x4-fixd.inp -619.588154772236408 OK ( 1.30 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.90 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.78 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.37 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-7-2 (165 of 303) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-3 (192 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST test_01.inp - OK ( 7.87 sec) test_02.inp - OK ( 1.72 sec) test_pw.inp - OK ( 0.32 sec) test_pw_02.inp - OK ( 0.08 sec) test_pw_03.inp - OK ( 0.06 sec) test_pw_04.inp - OK ( 2.49 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 1.41 sec) test_cp_fm_gemm_02.inp - OK ( 1.13 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.23 sec) dbcsr_types.inp - OK ( 0.23 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.36 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.30 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.32 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 5.63 sec) test_eri_mme_accuracy.inp - OK ( 2.80 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.67 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.54 sec) test_eri_mme_performance.inp - OK ( 3.84 sec) test_minimax.inp - OK ( 0.92 sec) test_shg_integrals_01.inp - OK ( 4.35 sec) test_shg_integrals_02.inp - OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/LIBTEST (175 of 303) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stress (193 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 17.82 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 21.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-1 (183 of 303) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-2-swave (194 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.18 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.35 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.23 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.58 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.20 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.39 sec) al2o3.inp -0.281494799779E+03 OK ( 1.53 sec) al2o3-res.inp -0.281518554272E+03 OK ( 3.01 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.61 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.69 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.70 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.79 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.46 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.47 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.51 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.86 sec) NaCl.inp -0.754271873807E+02 OK ( 0.89 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.64 sec) water_2_TS.inp -0.0007023080 OK ( 5.19 sec) water_2_TS_CG.inp -0.0034700359 OK ( 12.11 sec) argon.inp -0.0001787063 OK ( 2.83 sec) 2d_pot.inp -0.3565466437 OK ( 0.12 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.78 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.83 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.13 sec) agpt.inp -0.292077327941E+01 OK ( 1.46 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.27 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.06 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-3 (178 of 303) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-3 (195 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.83 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.96 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.52 sec) o2-gapw-uks-1.inp 0.754530E+03 OK ( 13.58 sec) o2-gapw-uks-3.inp 0.106826E+04 OK ( 13.38 sec) o2-gapw-uks-4.inp 0.766650E+03 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-5 (181 of 303) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-3 (196 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041124 OK ( 1.84 sec) H2-big-2.inp -27.808422055528233 OK ( 1.68 sec) H2-big-3.inp -27.808586398678823 OK ( 1.81 sec) H2-big-4.inp -27.808505168773856 OK ( 1.70 sec) H2-big-5.inp -18.233645147453633 OK ( 0.85 sec) H2-big-6.inp -18.233645147453633 OK ( 0.69 sec) H2-big-7.inp -27.808422055041124 OK ( 3.19 sec) H2-big-8.inp -27.808422055041124 OK ( 3.56 sec) H2-big-9.inp -27.808395635731458 OK ( 1.75 sec) H2-big-10.inp -27.861569146145037 OK ( 7.29 sec) H2-big-11.inp -27.861590546204432 OK ( 13.22 sec) H2-big-12.inp -27.808422055041124 OK ( 1.84 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 2.95 sec) H2-big-nimages.inp -27.808422055041135 OK ( 1.95 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.67 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 2.59 sec) H2O-32-dftb-ls-3.inp -65.156508566365289 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-1 (179 of 303) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-4 (197 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 17.42 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 21.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-3 (187 of 303) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-2 (198 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093565 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 1.78 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773842 OK ( 8.34 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 7.74 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 8.46 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631512 OK ( 11.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-2-erf (180 of 303) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-laplace-mp2-cubic (199 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 5.68 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832589 OK ( 7.06 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 1.51 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.49 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.54 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729818 OK ( 2.97 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.25 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835170 OK ( 7.48 sec) CH_GV09_1.0.inp -4.43307760725252 OK ( 11.13 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 14.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hole-funct (182 of 303) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-image (200 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.57 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.27 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 6.55 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 6.56 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.36 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.60 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 6.69 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.40 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.50 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 4.22 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 6.83 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-tddfpt (185 of 303) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-4 (201 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483267 OK ( 9.70 sec) RI_laplace_MP2_CH3.inp -7.261764758835889 OK ( 11.34 sec) RI_laplace_MP2_CH3_svd.inp -7.261764758835889 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-laplace-mp2 (189 of 303) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-4 (202 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833876553 OK ( 11.21 sec) cu2cl6_m3_std.inp -169.43148332952634 OK ( 11.33 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851728 OK ( 11.32 sec) cu2cl6_m3_clp6cud9.inp -183.76051965976353 OK ( 11.16 sec) o2.inp -31.67129696553595 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-bs (184 of 303) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-1-vib (203 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137044 OK ( 0.99 sec) C4H10-qmmm-gauss-1.inp -27.99615935897711 OK ( 0.78 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.21 sec) C4H10-qmmm-gauss-3.inp -16.28646466174792 OK ( 2.06 sec) C4H10-qmmm-gauss-4.inp -14.20640099562941 OK ( 2.09 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 2.05 sec) C4H10-qmmm-gauss-6.inp -14.20640099562937 OK ( 2.09 sec) C4H10-qmmm-gauss-7.inp -14.93841856836989 OK ( 2.08 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.18 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 1.35 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.58 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.55 sec) sio2-qmmm-gauss-1.inp -487.25602648630144 OK ( 2.52 sec) sio2-qmmm-gauss-2.inp -487.31898448582200 OK ( 2.60 sec) sio2-qmmm-gauss-3.inp -488.02714102063817 OK ( 1.43 sec) constr.inp -28.2314151411 OK ( 4.74 sec) C4H10-qmmm-gauss-12.inp -14.20640099562918 OK ( 2.02 sec) constr_hb_mm.inp -30.72831524249530 OK ( 3.47 sec) constr_hb_qm.inp -30.55019251858206 OK ( 3.46 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-3 (186 of 303) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-2 (204 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 2.67 sec) HeH-cdft-newton-fd1.inp -2.432124886643639 OK ( 10.08 sec) HeH-cdft-md-newton-1-1.inp -2.438122049395164 OK ( 5.65 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478021 OK ( 7.29 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478021 OK ( 7.34 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301784 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-3 (195 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-2 (205 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463648 OK ( 14.68 sec) H2O_ADMM_MP2.inp -17.098151921332946 OK ( 15.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-4 (202 of 303) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-gapw (206 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316859E-02 OK ( 3.44 sec) LiH-stress-lda-uks.inp -5.41331233590E-02 OK ( 5.04 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 4.89 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 9.05 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.62 sec) SiC-stress-tpss.inp 1.33145056115E+00 OK ( 20.31 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 8.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-stress (193 of 303) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-2 (207 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.57 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.69 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 8.59 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 30.27 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 8.39 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 8.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NNP/regtest-1 (190 of 303) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-3 (208 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400340 OK ( 4.83 sec) si8_broy_kry.inp -31.06534449837850 OK ( 7.95 sec) si8_broy_kry_r.inp -31.06537126808207 OK ( 18.91 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 5.58 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 6.12 sec) si8_broy_lsd.inp -31.14863007679914 OK ( 7.49 sec) md-01.inp -0.116386167908E+01 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-7 (191 of 303) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-2 (209 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.63 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.99 sec) H+.inp 0.016349647995117 OK ( 0.58 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.36 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.15 sec) multipole_charge.inp -15.287642442896628 OK ( 0.10 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.03 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.05 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.06 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.05 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.06 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.07 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.86 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.26 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.67 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.13 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.11 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.78 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.50 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 6.67 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.36 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.22 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-3 (192 of 303) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-chi-1 (210 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130710 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743669 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301943 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991168 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 1.12 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 2.74 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799583 OK ( 25.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-2-swave (194 of 303) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-2 (211 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 6.68 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 7.11 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 6.65 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 11.10 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-image (200 of 303) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-nonscc (212 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719979 OK ( 12.80 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944024 OK ( 15.27 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944023 OK ( 15.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ri-laplace-mp2-cubic (199 of 303) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-3 (213 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 2.61 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 3.69 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 3.97 sec) HeH-mixed-cdft-1.inp 509.054275708217 OK ( 1.00 sec) HeH-mixed-cdft-2.inp 509.054275708217 OK ( 0.86 sec) HeH-mixed-cdft-3.inp 544.950180203607 OK ( 1.01 sec) HeH-mixed-cdft-11.inp 616.641603573726 OK ( 0.87 sec) HeH-mixed-cdft-4.inp -2.432588089626565 OK ( 1.20 sec) HeH-mixed-cdft-5.inp -2.432588089626565 OK ( 1.20 sec) HeH-mixed-cdft-6.inp -2.438344396867012 OK ( 3.76 sec) HeH-mixed-cdft-7.inp -2.438344396867012 OK ( 3.69 sec) HeH-mixed-cdft-12.inp -2.84548287253441 OK ( 0.94 sec) HeH-mixed-cdft-8.inp 509.054275708216 OK ( 1.27 sec) HeH-mixed-cdft-9.inp -2.432588089626564 OK ( 1.49 sec) HeH-mixed-cdft-10.inp -2.438344396867011 OK ( 5.13 sec) HeH-mixed-cdft-13.inp -2.84548287253441 OK ( 1.15 sec) HeH-mixed-cdft-14.inp -2.432588089626564 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-3 (196 of 303) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-filtermat (214 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664185 OK ( 2.61 sec) c8_broy.inp -43.77621008751454 OK ( 2.19 sec) c8_broy_gop.inp -44.22132785401274 OK ( 4.47 sec) c8_broy_gapw.inp -41.31719460954766 OK ( 4.85 sec) c8_broy_gapw_gop.inp -41.82739236901040 OK ( 10.13 sec) Ne_nlcc_md.inp -70.15254024270342 OK ( 6.76 sec) c8_broy_elpa.inp -43.77621008751454 OK ( 2.15 sec) Ne_GAPW_nlcc_md.inp -70.17028025545594 OK ( 6.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-4 (201 of 303) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-3 (215 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 2.32 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 2.26 sec) vib-mixed.inp 2160.693948 OK ( 6.90 sec) dip-mixed.inp -17.248506334912999 OK ( 1.79 sec) vib-int-mixed.inp 2284.489403 OK ( 28.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-1-vib (203 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-2 (216 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.36 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.42 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.38 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.40 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.33 sec) ethene.inp 0.300193181240E-02 OK ( 0.61 sec) butane.inp 0.465913117368E-01 OK ( 1.98 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.95 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.67 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.15 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.75 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.54 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.52 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.54 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.43 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.24 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.57 sec) h2po4.inp -0.793833783008E+01 OK ( 1.44 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.66 sec) multi_frag.inp -0.417322869047E+01 OK ( 6.74 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.36 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.33 sec) water_intern.inp 0.326709021725E-02 OK ( 0.14 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.25 sec) argon_msst_damped.inp 0.393987889377E+03 OK ( 0.27 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-2021-10-25_20-50-48/tests/Fist/regtest-1-2 (198 of 303) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-4 (217 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 9.50 sec) CH3_GPW.inp -7.299545357478565 OK ( 17.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-3 (208 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-3 (218 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482603 OK ( 16.52 sec) H2O-02.inp -17.157097357547674 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-2 (205 of 303) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-4 (219 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 6.51 sec) CH3_B2PLYP_allelec.inp -39.834792818663537 OK ( 15.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-3 (213 of 303) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-1 (220 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728181 OK ( 3.29 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.57 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 13.43 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 7.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-gapw (206 of 303) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-epr-2 (221 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.46 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.38 sec) O2-uks-chi-gpw-1.inp 0.102372E+03 OK ( 10.91 sec) O2-uks-chi-gpw-2.inp 0.102372E+03 OK ( 10.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-chi-1 (210 of 303) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw-ic-model (222 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 3.48 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728188 OK ( 5.44 sec) CH3-hybrid-handh-lsd.inp -39.50416074421256 OK ( 5.08 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535447 OK ( 4.95 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303103 OK ( 4.89 sec) NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 4.67 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-2 (209 of 303) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-meta (223 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 2.76 sec) HeH-cdft-newton-fd1backward.inp -2.80098785429463 OK ( 2.69 sec) HeH-cdft-newton-fd2.inp -2.71319534973866 OK ( 3.18 sec) HeH-cdft-newton-fd1central.inp -2.76357251833865 OK ( 3.27 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852150234706 OK ( 8.65 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516507 OK ( 1.87 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929992 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-2 (211 of 303) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/xTB/regtest (224 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.39 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.46 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.45 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.16 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.23 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.19 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.19 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.18 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.47 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.14 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.45 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.19 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.37 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.58 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.38 sec) sod.inp 0.119421504330E+02 OK ( 0.51 sec) sod2.inp 0.119421504330E+02 OK ( 0.46 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.25 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.29 sec) nacl_wat.inp -0.911029622425E+01 OK ( 3.32 sec) H2O-ST_debug.inp 0.000001978113 OK ( 5.00 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.51 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.54 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.92 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.81 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-2 (204 of 303) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-9 (225 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.50 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.33 sec) nh3-meta-ref.inp - OK ( 0.74 sec) nh3-meta-ref2.inp - OK ( 0.25 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.19 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.27 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.27 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.34 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.28 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.46 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.04 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.14 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.45 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.47 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.51 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.46 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.17 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.60 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.49 sec) loop.inp -0.110975214201E+01 OK ( 0.76 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.36 sec) cyhex.inp 0.334467445119E-01 OK ( 0.52 sec) cycbut.inp 0.146699955633E+00 OK ( 0.46 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.25 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.23 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.23 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.18 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.22 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.18 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.35 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.24 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.35 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.41 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.03 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.54 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.40 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.38 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.38 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.33 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.36 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.29 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.21 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.40 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.39 sec) nh3-meta-walks_2r.inp 0.146633526496E-01 OK ( 1.20 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.30 sec) lewis.inp -25.423499443424973 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-4 (197 of 303) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-1 (226 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.84 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 3.09 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 3.26 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 3.34 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.04 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.26 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.15 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 2.94 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 3.10 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 3.04 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.09 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.20 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.06 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.59 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.80 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-2 (207 of 303) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nlmo (227 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 4.94 sec) wfn_ex2.inp -636.12635360967374 OK ( 4.77 sec) wfn_ex3.inp -636.12635356502722 OK ( 5.16 sec) wfn_ex4.inp -636.12635359100182 OK ( 5.59 sec) H2O-4.inp -636.04298707893201 OK ( 8.20 sec) LiH.inp 1.04528094398E+01 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-3 (215 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-4 (228 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 3.48 sec) 2gly_IT-NEB-CV.inp -1.78745287527007 OK ( 5.82 sec) 2gly_IT-NEB-CV-res.inp -1.79824935448906 OK ( 2.38 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294794547 OK ( 7.13 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84430206651439 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-4 (217 of 303) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-8 (229 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.14 sec) ch2o-2.inp -5.82159061359820 OK ( 0.32 sec) ch2o-3.inp -5.81373413468792 OK ( 0.30 sec) ch2o-r.inp -5.81373413468792 OK ( 0.32 sec) h2-1.inp -0.70875565358819 OK ( 0.13 sec) h2-2.inp -0.70875565358819 OK ( 0.10 sec) h2-3.inp -0.70875565358819 OK ( 0.12 sec) h2-4.inp -0.71042952969309 OK ( 0.29 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.02 sec) h2o-32_2.inp -131.07999691054351 OK ( 1.05 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.71 sec) h2o-32_4.inp -131.07520911521169 OK ( 4.60 sec) MoS.inp -2.99616182900092 OK ( 0.46 sec) n2.inp -4.86560729572791 OK ( 1.90 sec) s2.inp -4.83731808711857 OK ( 0.41 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.14 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.42 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.03 sec) co2_1.inp -8.55586246566686 OK ( 0.13 sec) co2_2.inp -8.55586246566686 OK ( 0.16 sec) co2_3.inp -8.55586246566686 OK ( 0.10 sec) si_kp1.inp -10.06358203475392 OK ( 1.87 sec) si_kp2.inp - OK ( 11.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-nonscc (212 of 303) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-1 (230 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 24.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gw-ic-model (222 of 303) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest_2 (231 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641285804 OK ( 9.75 sec) Si_bulk8-2.inp -31.297821641285804 OK ( 9.67 sec) Si_bulk8-3.inp -31.297821641288127 OK ( 9.62 sec) Si_bulk8-4.inp -31.297821641278688 OK ( 9.79 sec) Si_bulk8-5.inp -31.297821639860704 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-filtermat (214 of 303) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-1 (232 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.235324E-02 OK ( 15.89 sec) NO2-EPR-2.inp -0.132302E-02 OK ( 5.01 sec) NO2-EPR-3.inp -0.123500E-02 OK ( 7.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-epr-2 (221 of 303) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/DFTB/regtest (233 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 2.73 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.96 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.93 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.27 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.22 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.18 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 1.17 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.21 sec) H2O-xtb-tc2-1.inp -92.315984177511126 OK ( 1.24 sec) H2O-xtb-tc2-2.inp -92.315984177511154 OK ( 1.20 sec) H2O-32-xtb-trs4.inp -46.150675498649129 OK ( 0.73 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649129 OK ( 0.86 sec) h2o_vib.inp 1465.664690 OK ( 4.32 sec) tmol.inp -41.908538858132445 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/xTB/regtest-4 (219 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-10 (234 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111356 OK ( 3.64 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.39 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.15 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.31 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.54 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.30 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.59 sec) dftd3src1.inp -0.02610167828267 OK ( 5.19 sec) dftd3src2.inp -0.01190472610032 OK ( 12.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dft-vdw-corr-1 (220 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-2 (235 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346224822260 OK ( 11.44 sec) H2O_B2PLYP.inp -76.294872753305583 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-1 (226 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-3 (236 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 24.90 sec) acid_water_meta.inp -79.84585655596862 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-meta (223 of 303) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-4 (237 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-3 cc1.inp -45.38964266770503 OK ( 43.37 sec) bn1.inp 27 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-kp-3 (218 of 303) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-md-lgvregion (238 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905862 OK ( 12.14 sec) C2H4_GRRM.inp -13.92453880694736 OK ( 0.62 sec) h2o_GRRM.inp 1465.664690 OK ( 4.33 sec) C2H4_frozen_GRRM.inp -13.92453880694736 OK ( 0.60 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 3.04 sec) C2H4_SCINE.inp -13.13721155240709 OK ( 0.74 sec) h2o_SCINE.inp 1465.664690 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-9 (225 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hirshfeld (239 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-1 Ac.inp -24338.791030113945 OK ( 0.13 sec) Ag.inp -5315.691187428914 OK ( 0.52 sec) Al.inp -242.815232497788 OK ( 0.36 sec) Am.inp -30427.792798442013 OK ( 0.70 sec) Ar.inp -526.694446799817 OK ( 0.31 sec) As.inp -2260.822276847685 OK ( 0.51 sec) At.inp -21838.167125322652 OK ( 0.09 sec) Au.inp -19017.203789898020 OK ( 0.22 sec) Ba.inp -8135.267022793064 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.10 sec) Bi.inp -21538.492056252559 OK ( 0.71 sec) B.inp -24.642996122822 OK ( 0.37 sec) Bk.inp -29092.102935137096 OK ( 0.32 sec) Br.inp -2573.230344502088 OK ( 0.11 sec) Ca.inp -36.624348718726 OK ( 0.15 sec) Cd.inp -4755.162250522526 OK ( 0.08 sec) Ce.inp -7580.953295739560 OK ( 0.34 sec) Cf.inp -32945.088998310421 OK ( 0.16 sec) C.inp -37.800453482379 OK ( 0.32 sec) Cl.inp -12.014421996940 OK ( 0.15 sec) Cm.inp -32145.587504855044 OK ( 0.15 sec) Co.inp -1380.064008932948 OK ( 0.28 sec) Cr.inp -1048.280115347614 OK ( 0.32 sec) Cs.inp -7783.852858866990 OK ( 0.48 sec) Cu.inp -1660.947580362263 OK ( 0.56 sec) Dy.inp -12424.359254432240 OK ( 0.41 sec) Er.inp -13365.376348109554 OK ( 0.35 sec) Es.inp -28975.418149043027 OK ( 0.06 sec) Eu.inp -11038.900942216120 OK ( 0.34 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.11 sec) Fm.inp -31274.345815344699 OK ( 0.33 sec) Fr.inp -24256.533496930413 OK ( 0.36 sec) Ga.inp -141.305136524845 OK ( 0.15 sec) Gd.inp -10382.687670791553 OK ( 0.35 sec) Ge.inp -2076.605271023543 OK ( 0.74 sec) He.inp -2.855160426154 OK ( 0.08 sec) Hf.inp -14315.157855084743 OK ( 0.22 sec) Hg.inp -18489.969415112191 OK ( 0.74 sec) H.inp -0.457648648451 OK ( 0.08 sec) Ho.inp -12061.463640656404 OK ( 0.39 sec) I.inp -6277.337937891351 OK ( 0.03 sec) In.inp -5742.002592064515 OK ( 0.40 sec) Ir.inp -16809.392853649326 OK ( 0.51 sec) K.inp -599.894767798057 OK ( 0.06 sec) Kr.inp -1202.238539503368 OK ( 0.14 sec) La.inp -8907.178393447997 OK ( 0.15 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558630 OK ( 0.22 sec) Lu.inp -13847.754838319996 OK ( 0.15 sec) Md.inp -32034.920390459087 OK ( 0.23 sec) Mg.inp -199.838235999810 OK ( 0.06 sec) Mn.inp -1148.426745992360 OK ( 0.25 sec) Mo.inp -7.280764062212 OK ( 0.13 sec) Na.inp -162.164361900050 OK ( 0.78 sec) Nb.inp -3788.706944734597 OK ( 0.28 sec) Nd.inp -9285.360557295478 OK ( 0.78 sec) Ne.inp -128.741292431383 OK ( 0.55 sec) Ni.inp -1507.584369129005 OK ( 0.58 sec) N.inp -54.324392743876 OK ( 0.13 sec) No.inp -32781.062987846926 OK ( 0.16 sec) Np.inp -26324.227023421827 OK ( 0.17 sec) O.inp -74.916452218172 OK ( 0.13 sec) Os.inp -16293.593739778880 OK ( 0.29 sec) Pa.inp -25009.637645804229 OK ( 0.27 sec) Pb.inp -19523.620036653556 OK ( 0.54 sec) Pd.inp -4937.941493761919 OK ( 0.59 sec) P.inp -341.025422074612 OK ( 1.03 sec) Pm.inp -9651.249736044907 OK ( 0.33 sec) Po.inp -20670.502303047495 OK ( 0.30 sec) Pr.inp -8895.969300207918 OK ( 0.23 sec) Pt.inp -16995.855824396447 OK ( 0.20 sec) Pu.inp -27028.459891878829 OK ( 0.61 sec) Ra.inp -14723.104398983753 OK ( 0.15 sec) Rb.inp -2936.319637163684 OK ( 0.49 sec) Re.inp -15779.783125021495 OK ( 0.18 sec) Rh.inp -4682.991529519682 OK ( 0.10 sec) Rn.inp -21819.776384259414 OK ( 0.80 sec) Ru.inp -4438.882360361497 OK ( 0.28 sec) Sb.inp -6310.230407621438 OK ( 0.27 sec) Sc.inp -758.665287388328 OK ( 0.19 sec) Se.inp -2401.120959563854 OK ( 0.41 sec) Si.inp -289.360567005379 OK ( 0.28 sec) S.inp -398.093297681921 OK ( 0.30 sec) Sm.inp -10038.122558654799 OK ( 0.55 sec) Sn.inp -6019.814831869664 OK ( 0.30 sec) Sr.inp -3129.388218546493 OK ( 0.27 sec) Ta.inp -14795.474901677377 OK ( 0.36 sec) Tb.inp -11229.649115708396 OK ( 0.20 sec) Tc.inp -4206.714144398889 OK ( 0.17 sec) Te.inp -6614.277191170428 OK ( 0.43 sec) Th.inp -24362.665311389967 OK ( 0.49 sec) Ti.inp -849.069869775764 OK ( 0.38 sec) Tl.inp -18964.980392422694 OK ( 0.18 sec) Tm.inp -12943.673231341232 OK ( 0.56 sec) U.inp -25598.130377186135 OK ( 1.04 sec) V.inp -941.660675122608 OK ( 0.10 sec) W.inp -15283.018032218410 OK ( 0.33 sec) Xe.inp -5307.534782330818 OK ( 0.30 sec) Yb.inp -13395.794054369171 OK ( 0.22 sec) Y.inp -3333.557345854193 OK ( 0.15 sec) Zn.inp -1699.535304184784 OK ( 0.12 sec) Zr.inp -3536.662607697579 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-1 (188 of 303) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-eda (240 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 3.60 sec) crys_per_qmmm_anal.inp -0.03306937253958 OK ( 3.52 sec) crys_per_qmmm_spln.inp -0.03306936689271 OK ( 3.71 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 2.15 sec) acn-qmmm-re.inp -14.78512402428017 OK ( 1.32 sec) acn-conn-1.inp -291.88277947876304 OK ( 3.18 sec) wat_nacl.inp -16.691503876246987 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-4 (228 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-1 (241 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.59 sec) G87_2.inp -0.145433971013E+01 OK ( 3.49 sec) G96.inp -0.136974966200E+01 OK ( 3.41 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.52 sec) water.inp -0.217671791224E-04 OK ( 2.00 sec) water_vel.inp 0.326955141886E-03 OK ( 1.94 sec) water_2.inp 0.210987116850E-02 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-8 (229 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-1 (242 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012353 OK ( 8.60 sec) Li.inp -7.442887463667669 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mp2-1 (232 of 303) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine (243 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702956 OK ( 17.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sccs-2 (235 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-2 (244 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.36 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.35 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.38 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.45 sec) epc_1.inp -5.77019903377017 OK ( 0.42 sec) epc_2.inp -5.77017237051011 OK ( 0.39 sec) epc_3.inp -5.77019903377017 OK ( 0.40 sec) epc_4.inp -5.77021119370206 OK ( 0.45 sec) fdeb_1.inp - OK ( 2.83 sec) fdeb_2.inp - OK ( 2.79 sec) fdeb_3.inp - OK ( 2.79 sec) fdeb_4.inp - OK ( 3.40 sec) fdeb_5.inp - OK ( 2.60 sec) fdeb_6.inp - OK ( 3.40 sec) fdeb_7.inp - OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/xTB/regtest (224 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-4 (245 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 18.79 sec) Si-nlmos.inp 118.5296581662 OK ( 15.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nlmo (227 of 303) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-1 (246 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 2.80 sec) HeH-cdft-secant.inp -2.43380161366974 OK ( 3.90 sec) HeH-cdft-broyden-bt1.inp -2.43247404298131 OK ( 6.18 sec) HeH-cdft-broyden-bt2.inp -2.43226496743084 OK ( 6.36 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791733261 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-4-1 (230 of 303) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-all-electron (247 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.36 sec) He_1.inp -1.399307796698 OK ( 0.07 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.06 sec) He_5.inp -1.408879880907 OK ( 0.06 sec) F_1.inp -24.171954774816 OK ( 0.14 sec) F_2.inp -24.171954774816 OK ( 0.16 sec) F_3.inp -24.171954774816 OK ( 0.17 sec) F_4.inp -23.517790822115 OK ( 0.14 sec) F_5.inp -23.437623684262 OK ( 0.12 sec) U.inp -25598.253318868836 OK ( 9.56 sec) Ru.inp -15.9518066199 OK ( 3.34 sec) Ru_basis.inp -15.951806619855 OK ( 0.10 sec) Ru_conf.inp -15.9897774741 OK ( 6.29 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.11 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.12 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.07 sec) atom_c5.inp -0.460470116001 OK ( 0.06 sec) slater_0.inp -2.847630187388 OK ( 0.05 sec) slater_1.inp -526.292493965898 OK ( 0.03 sec) slater_2.inp -24.243036046114 OK ( 0.39 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0618390827 OK ( 0.23 sec) slater_7.inp -2.8616551305 OK ( 2.24 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.41 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751014 OK ( 4.33 sec) C.inp -37.799871796427 OK ( 0.30 sec) C_ADMM.inp -37.758721798836 OK ( 0.37 sec) C_tpss.inp -37.801438870459 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-2 (216 of 303) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-shell-pol (248 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/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 ( 1.96 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.82 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.66 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.12 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.71 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.37 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.82 sec) Si_tersoff_qmmm.inp -3418.06809308957509 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/SE/regtest_2 (231 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-2 (249 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029995 OK ( 2.13 sec) langevin_regions-2.inp -34.29678091854694 OK ( 2.15 sec) langevin_regions-3.inp -34.28350497029995 OK ( 2.15 sec) langevin_regions-4.inp -34.28727330165907 OK ( 2.11 sec) langevin_regions-5.inp -34.36743843099325 OK ( 3.61 sec) langevin_regions-6.inp -34.36335813030993 OK ( 3.62 sec) langevin_regions-7.inp -34.37404120268135 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-md-lgvregion (238 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-excl-R (250 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137085776 OK ( 5.40 sec) si8_lsd_broy_wc_list.inp 992.1693046211 OK ( 5.39 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824297 OK ( 5.39 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.13 sec) c8_kerker.inp -44.11857062837821 OK ( 1.27 sec) c8_pmix.inp -43.56688833744317 OK ( 1.24 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-6-3 (236 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-14 (251 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058552 OK ( 19.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-almo-eda (240 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-excl-G (252 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693329 OK ( 0.20 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.21 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.20 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.18 sec) epc_1.inp -4.07357205844602 OK ( 0.21 sec) epc_2.inp -4.07355023693329 OK ( 0.19 sec) epc_3.inp -4.10500910796087 OK ( 0.26 sec) epc_4.inp -4.07358020377115 OK ( 0.29 sec) fdeb_1.inp - OK ( 2.66 sec) fdeb_2.inp - OK ( 2.68 sec) fdeb_3.inp - OK ( 2.46 sec) fdeb_4.inp - OK ( 3.05 sec) fdeb_5.inp - OK ( 2.46 sec) fdeb_6.inp - OK ( 3.08 sec) fdeb_7.inp - OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/DFTB/regtest (233 of 303) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-1 (253 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/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 ( 0.32 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.36 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.32 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.33 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.21 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.26 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.24 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.27 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.54 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 3.06 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.83 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.39 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.48 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.41 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-10 (234 of 303) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-2 (254 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.92 sec) NO2-ROKS.inp -203.77833570926893 OK ( 4.31 sec) C-levelshift.inp -37.44694658478174 OK ( 2.14 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 6.67 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gapw-2 (244 of 303) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-3 (255 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 6.58 sec) H2O_DSD-BLYP.inp -76.311305833143138 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-double-hybrid-2 (249 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-1 (256 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 5.38 sec) H2-vib_tc.inp -5.75138548 OK ( 5.40 sec) H2O-2.inp -17.14619644944913 OK ( 1.37 sec) H2O-3.inp -17.14553123442894 OK ( 1.46 sec) H2O-4.inp -17.14677584577025 OK ( 1.40 sec) ZrO.inp -62.20561057734394 OK ( 0.86 sec) Ar-12.inp -21.04251999575906 OK ( 1.26 sec) Ar-13.inp -21.12624107439710 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-gpw-2-1 (241 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-1 (257 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.21 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 4.36 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-all-electron (247 of 303) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-as (258 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 1.27 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 1.22 sec) h2o_ot_refine_diis_1.inp -17.16034285286429 OK ( 1.41 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 1.31 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 2.11 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 1.93 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 2.29 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 2.20 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.90 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine (243 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-3 (259 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 2.98 sec) water-cdft-1.inp 7.980507208154 OK ( 0.67 sec) water-cdft-2.inp 7.980507208154 OK ( 0.73 sec) water-cdft-3.inp 7.980507208154 OK ( 0.69 sec) water-cdft-4.inp 7.980507208154 OK ( 0.66 sec) water-cdft-5.inp 7.980507208154 OK ( 0.70 sec) water-cdft-6.inp 7.980507208154 OK ( 0.71 sec) water-cdft-9.inp 9.993315307080 OK ( 9.91 sec) water-cdft-7.inp 7.895327942825 OK ( 0.67 sec) water-cdft-8.inp 7.980463707323 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-1 (242 of 303) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FARMING/regtest-1 (260 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429554028 OK ( 12.50 sec) input_shell.inp -178.836492433111772 OK ( 12.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-shell-pol (248 of 303) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-2 (261 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.65 sec) htest_2.inp -17.14603641519601 OK ( 0.64 sec) htest_3.inp -17.14603641519601 OK ( 0.68 sec) htest_4.inp -17.14603641519601 OK ( 0.59 sec) htest_5.inp -17.14603641519601 OK ( 0.67 sec) htest_6.inp -17.14603641519601 OK ( 0.79 sec) htest_7.inp -17.13771713041181 OK ( 0.81 sec) htest_8.inp -17.13771713041181 OK ( 0.84 sec) htest_9.inp -17.13771713041181 OK ( 0.97 sec) hlsd_1.inp -16.81101156813314 OK ( 1.05 sec) hlsd_2.inp -16.81101156813314 OK ( 1.25 sec) hlsd_3.inp -16.81101156813314 OK ( 1.08 sec) hlsd_4.inp -16.81101156813314 OK ( 1.07 sec) hlsd_5.inp -16.81101156813314 OK ( 1.16 sec) hlsd_6.inp -16.80070757658136 OK ( 1.37 sec) hlsd_7.inp -16.80070757658136 OK ( 1.32 sec) hlsd_8.inp -16.80070757658136 OK ( 1.55 sec) hlsd_9.inp -16.80070757658136 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hirshfeld (239 of 303) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-1 (262 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.34 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.35 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-1 (253 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-2 (263 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.20 sec) H2O-sl.inp -16.68704759379986 OK ( 1.65 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.29 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.85 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.45 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hfx-2 (254 of 303) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine-2 (264 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 1.14 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 1.10 sec) H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 1.20 sec) H2O-dft-ls-PROOT4.inp -17.031737702677940 OK ( 1.18 sec) H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 1.20 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156239 OK ( 1.19 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156239 OK ( 1.17 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 1.15 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156168 OK ( 1.16 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162676 OK ( 1.13 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912363 OK ( 1.15 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 1.16 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 1.14 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156242 OK ( 1.10 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 1.12 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156239 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-dm-ls-scf-4 (245 of 303) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-2 (265 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 7.40 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.44 sec) no-gapw-nics.inp 0.165070E+05 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-3 (255 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-2 (266 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 3.39 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104149 OK ( 3.36 sec) H2O-hybrid-pbe0.inp -76.31995335312664 OK ( 3.57 sec) H2O-hybrid-b3lyp.inp -76.37338940401848 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-hybrid-1 (256 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-3-1 (267 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 2.60 sec) be.inp -14.49107600944330 OK ( 10.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-as (258 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-optbas (268 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.61 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.16 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.13 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.14 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.15 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.14 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.17 sec) gmax.inp -0.108299222629E+01 OK ( 0.17 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.27 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.70 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.76 sec) argon.inp -0.211229963864E+00 OK ( 1.48 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.50 sec) water_1.inp 0.374760458659E-02 OK ( 1.86 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.32 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.28 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.29 sec) water_2.inp 0.268336530288E-02 OK ( 1.73 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-1-1 (246 of 303) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-spin-spin-1 (269 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.17 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.33 sec) H2-rtp.inp -0.90223968349591 OK ( 2.20 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.57 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.77 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-rtp-1 (257 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa-qr (270 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.70 sec) farming-2.inp - OK ( 1.75 sec) farming-3.inp - OK ( 1.15 sec) farming-4.inp - OK ( 1.70 sec) farming-5.inp - OK ( 2.31 sec) farming-6.inp - OK ( 0.88 sec) farming-7.inp - OK ( 1.91 sec) farming-8.inp - OK ( 1.90 sec) farming-9.inp - OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FARMING/regtest-1 (260 of 303) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine-3 (271 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.03 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-nmr-2 (266 of 303) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-5 (272 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.45 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.81 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.57 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.78 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.63 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.808816509404E+00 OK ( 2.40 sec) imp_test_11.inp 0.804574647188983 OK ( 0.04 sec) imp_test_12.inp 0.804574647188983 OK ( 0.07 sec) imp_test_21.inp 0.804574647188983 OK ( 0.05 sec) imp_test_22.inp 0.804574647188983 OK ( 0.05 sec) opbend_test.inp 3.691532536434223 OK ( 0.06 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.06 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.05 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.05 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.06 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 ( 0.07 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.07 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.04 sec) ignore.inp -0.911636536623E-06 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-14 (251 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-9 (273 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 1.72 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 1.73 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 1.28 sec) 2gly_DIIS-SD-2.inp -1.06490775790874 OK ( 1.66 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 1.81 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-2 (265 of 303) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mom-1 (274 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 2.71 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 3.39 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 3.83 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573726 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-3-1 (267 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TAMC/regtest (275 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845315 OK ( 1.66 sec) opt-1.inp -.46916008E+03 OK ( 12.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-optbas (268 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-13 (276 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.70 sec) ch4-gapw-issc-2.inp 0.1124131341943595E+01 OK ( 1.98 sec) no-gapw-issc-1.inp 0.2411487817944785E+03 OK ( 2.47 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.83 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.81 sec) he-polar-1.inp 0.136258E+02 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-spin-spin-1 (269 of 303) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-1 (277 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 2.54 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.79 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.77 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.60 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.67 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.56 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.66 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.73 sec) HeH-cdft-5.inp 0.1451730892933 OK ( 1.40 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 1.34 sec) HeH-cdft-7.inp 0.1451730892933 OK ( 1.30 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.57 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-cdft-2 (261 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS (278 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 5.09 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 4.87 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa-qr (270 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-11 (279 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TAMC/regtest dimer.inp -31.336010761640438 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/TAMC/regtest (275 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-3 (280 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775334 OK ( 1.76 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 1.62 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 1.57 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-1 (277 of 303) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-spgr (281 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS C.inp -5.33863059845550 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS (278 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sto (282 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 1.16 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 1.19 sec) h2o_pbe_mom_s2.inp -16.85959056543649 OK ( 1.22 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 1.18 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 1.33 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 1.13 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-mom-1 (274 of 303) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SWARM/regtest-glbopt-1 (283 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.74 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.83 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232891 OK ( 1.44 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232891 OK ( 1.37 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.55 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.50 sec) o2_ot_refine_3.inp -31.60858514413052 OK ( 0.85 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 0.75 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.29 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.27 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.33 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine-3 (271 of 303) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-properties/resp (284 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.26 sec) c_32_B6Cu.inp - OK ( 0.10 sec) c_32_BaHg11.inp - OK ( 0.15 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.22 sec) c_32_Ca33Ge.inp - OK ( 0.17 sec) c_32_Ca7Ge.inp - OK ( 0.36 sec) c_32_causterite.inp - OK ( 0.20 sec) c_32_cferrite.inp - OK ( 0.74 sec) c_32_Cr23C6.inp - OK ( 0.54 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.09 sec) c_32_Cu2Mg.inp - OK ( 0.25 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.21 sec) c_32_F3W3C.inp - OK ( 0.35 sec) c_32_fcc.inp - OK ( 0.18 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.28 sec) c_32_Ga4Ni3.inp - OK ( 0.30 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.27 sec) c_32_La2O3.inp - OK ( 0.12 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.11 sec) c_32_NiTi2.inp - OK ( 0.29 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.23 sec) c_32_Si34.inp - OK ( 0.33 sec) c_32_Si46.inp - OK ( 0.27 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.25 sec) c_3_Te.inp - OK ( 0.04 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.10 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.08 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.12 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 0.53 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.17 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-4 (237 of 303) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-3 (285 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.04 sec) check_ex_14.inp 0.005020140884419 OK ( 0.12 sec) test_ex_14.inp 0.005020140884419 OK ( 0.11 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-13 (276 of 303) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-debug (286 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.67 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 ( 0.59 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.43 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.43 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-9 (273 of 303) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/optimize_input/regtest-1 (287 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.87 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-3 (280 of 303) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-2 (288 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-spgr copper.inp 225 OK ( 2.07 sec) quartz.inp 154 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-spgr (281 of 303) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lsroks (289 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.46 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.54 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.48 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.58 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.65 sec) o2_ot_chol_diis_1.inp -31.82229826058805 OK ( 0.76 sec) o2_ot_lwdn_1.inp -31.70373819277467 OK ( 0.66 sec) o2_ot_lwdn_diis_1.inp -31.81621403029270 OK ( 0.86 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.28 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.26 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.28 sec) h2o_ot_precond_6.inp -15.99918948167221 OK ( 0.27 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.30 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.32 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.31 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.26 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.39 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.37 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.42 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.42 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.46 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.46 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.41 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-ot-refine-2 (264 of 303) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sto H2O_t1.inp -75.65968909944861 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sto (282 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-3 (290 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-linearscaling (291 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.78 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.48 sec) LJ10_mincrawl_1.inp -0.28421998E-01 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SWARM/regtest-glbopt-1 (283 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-1 (292 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/FE/regtest-2 (288 of 303) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-lrigpw (293 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lsroks O2.inp -31.43642997434276 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-lsroks (289 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-field (294 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.32 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/NEB/regtest-3 (290 of 303) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gauss (295 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.67 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.63 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.88 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/DFTB/regtest-debug (286 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gal19 (296 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.18 sec) driver.inp 0.1072347063760515E+03 OK ( 0.78 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.42 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/optimize_input/regtest-1 (287 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gal21 (297 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097947 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QMMM/QS/regtest-lrigpw (293 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-fftw (298 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.95 sec) w3-filter.inp -51.14051793253209 OK ( 1.63 sec) w3-filter-2.inp -78.30555080313518 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-linearscaling (291 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa (299 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.24 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.69 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.70 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.73 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-pao-3 (285 of 303) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.41 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 ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-11 (279 of 303) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-libxc (300 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-spgr (301 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gal19 (296 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-plumed2 (302 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.80 sec) CH3OH_periodic.inp 2.456029 OK ( 0.72 sec) graphite.inp -1.073313 OK ( 1.79 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.76 sec) graphite_REPEAT.inp 0.006058 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-properties/resp (284 of 303) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-quip (303 of 303) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-elpa (299 of 303) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-field efield.inp - OK ( 0.28 sec) dfield.inp - OK ( 0.19 sec) efield_md.inp 0.374760458659E-02 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-field (294 of 303) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985844 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-fftw (298 of 303) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-quip (303 of 303) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-plumed2 (302 of 303) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.15 sec) zro_print_atoms.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-spgr (301 of 303) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.06 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/ATOM/regtest-libxc (300 of 303) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.44 sec) H-0.inp -0.319258384771667 OK ( 0.20 sec) H2-0.inp -0.993280881213762 OK ( 0.39 sec) H2.inp -0.037305167769230 OK ( 0.25 sec) H2O-MNDO.inp -12.913048351744971 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/SE/regtest-3-1 (292 of 303) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004946000 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gal21 (297 of 303) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.27 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 ( 0.23 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.26 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 ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-excl-R (250 of 303) done in 87.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.25 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-excl-G (252 of 303) done in 86.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.11 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.10 sec) c_27_Cu3Sb.inp - OK ( 0.09 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.07 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.08 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.17 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.07 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.12 sec) c_27_Sb2S3.inp - OK ( 0.11 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.10 sec) c_27_TiO2.inp - OK ( 0.13 sec) c_27_TiS2.inp - OK ( 0.08 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.08 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.12 sec) c_29_Al12W.inp - OK ( 0.10 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.20 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.11 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.10 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.08 sec) c_31_MgSnCu4.inp - OK ( 0.06 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.04 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-3 (259 of 303) done in 77.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.08 sec) c_10_aSm.inp - OK ( 0.09 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.60 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.05 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.08 sec) c_10_Fe7W6.inp - OK ( 0.10 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.08 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.06 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.06 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 ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.09 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.06 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.31 sec) c_17_bBeO.inp - OK ( 0.14 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.09 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-1 (262 of 303) done in 69.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.04 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.03 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.02 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.02 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.02 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.02 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.02 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.02 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.02 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/Fist/regtest-gauss (295 of 303) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.06 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.21 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.08 sec) c_17_TCC.inp - OK ( 0.10 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.13 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.08 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.08 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.08 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.08 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.08 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.04 sec) c_25_BaS3.inp - OK ( 0.04 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.13 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-2 (263 of 303) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.08 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.11 sec) c_9_NiS.inp - OK ( 0.07 sec) c_s24_CrCl3.inp - OK ( 0.14 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.06 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.05 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.07 sec) G_C4h.inp - OK ( 0.05 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.07 sec) G_C5v.inp - OK ( 0.04 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.03 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.07 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/tests/QS/regtest-sym-5 (272 of 303) done in 64.00 sec awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-3 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) awk: cannot open /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/status/REGTEST_TASK_RESULT-xTB-regtest-4 (No such file or directory) -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/QS/regtest-stda-force-4/h2o_v01.inp.out ** #### # # # ## # ### ## # ## N. Replicas: 1 ** ** # # # # # # ### # ### # ### N. Procs/Rep: 2 ** ** ## ** ** T. Laino and F. Schiffmann ** ** 2008 - 2015 ** ******************************************************************************* ******************************************************************************* REPLICA| layout of the replica grid, number of groups 1 REPLICA| layout of the replica grid, size of each group 2 REPLICA| MPI process to grid (group,rank) correspondence: ( 0 : 0, 0) ( 1 : 0, 1) VIB| Vibrational Analysis Info VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X + DX VIB| Total Energy: -17.158608778 VIB| ATOM X Y Z VIB| O 0.000123734 0.000000091 -0.100923324 VIB| H -0.000038644 -0.085830508 0.048985606 VIB| H -0.000038645 0.085830561 0.048985604 VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Y + DY VIB| Total Energy: -17.158608357 VIB| ATOM X Y Z VIB| O -0.000000233 -0.000518100 -0.100926134 VIB| H 0.000000208 -0.085573515 0.048752758 VIB| H 0.000000207 0.086091214 0.049221341 VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z + DZ VIB| Total Energy: -17.158508673 VIB| ATOM X Y Z VIB| O -0.000000557 -0.000006611 -0.101263980 VIB| H 0.000000370 -0.086075112 0.049185785 VIB| H 0.000000368 0.086081867 0.049192903 VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X + DX VIB| Total Energy: -17.158607625 VIB| ATOM X Y Z VIB| O -0.000040247 -0.000003156 -0.100919450 VIB| H 0.000068331 -0.085825255 0.048982733 VIB| H -0.000002062 0.085828544 0.048984407 VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y + DY VIB| Total Energy: -17.158523677 VIB| ATOM X Y Z VIB| O 0.000000484 0.000258284 -0.101175039 VIB| H -0.000000349 -0.086110107 0.049227993 VIB| H 0.000000038 0.085861788 0.048994705 VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Z + DZ VIB| Total Energy: -17.158656738 VIB| ATOM X Y Z VIB| O -0.000003678 -0.000247243 -0.100703580 VIB| H 0.000004868 -0.085570436 0.048791844 VIB| H -0.000000990 0.085817709 0.048949740 VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X + DX VIB| Total Energy: -17.158608863 VIB| ATOM X Y Z VIB| O -0.000038630 0.000000219 -0.100924948 VIB| H -0.000002271 -0.085831291 0.048986391 VIB| H 0.000066910 0.085831214 0.048986266 VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Y + DY VIB| Total Energy: -17.158694529 VIB| ATOM X Y Z VIB| O 0.000000070 0.000258331 -0.100677750 VIB| H 0.000000056 -0.085802338 0.048979526 VIB| H 0.000000055 0.085554687 0.048745986 VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z + DZ VIB| Total Energy: -17.158659409 VIB| ATOM X Y Z VIB| O -0.000000296 0.000233787 -0.100724545 VIB| H -0.000000025 -0.085825835 0.048954719 VIB| H 0.000000509 0.085592290 0.048807907 VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X - DX Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: VIB| Total Energy: -17.158607815 VIB| ATOM X Y Z VIB| O -0.000123755 -0.000000082 -0.100923288 VIB| H 0.000038902 -0.085830409 0.048985462 VIB| H 0.000038637 0.085830634 0.048985725 #0 0x7ff397d7720f in ??? #1 0x99fedc in __vibrational_analysis_MOD_vb_anal at /workspace/cp2k/src/motion/vibrational_analysis.F:314 #2 0x846e65 in cp2k_run at /workspace/cp2k/src/start/cp2k_runs.F:406 #3 0x8480a5 in __cp2k_runs_MOD_run_input at /workspace/cp2k/src/start/cp2k_runs.F:991 #4 0x842d10 in cp2k at /workspace/cp2k/src/start/cp2k.F:387 #5 0x8432dd in main at /workspace/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 133228 RUNNING AT c3e651759835 = EXIT CODE: 8 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions EXIT CODE: 8 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-10-25_20-50-48 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=116.59, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=41.02319999999989, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.324999999999935, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=19.63799999999999, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=14.159, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.712000000000007, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 1 Number of WRONG tests 0 Number of CORRECT tests 3619 Total number of tests 3620 GREPME 1 0 3619 0 3620 X Summary: correct: 3619 / 3620; failed: 1; 26min Status: FAILED -------------------------------------------------------------------------- Regtest took 1539.00 seconds. -------------------------------------------------------------------------- Mon Oct 25 21:16:26 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-10-25 21:16:26+00:00