StartDate: 2021-05-14 11:45:22+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional 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-f73:gittree-204a562-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/10 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/10 : FROM ${TOOLCHAIN} ---> e8188bda95cc Step 3/10 : WORKDIR /workspace ---> Running in 6949ecdbb6ed Removing intermediate container 6949ecdbb6ed ---> 2cb70257b6f3 Step 4/10 : COPY ./scripts/install_basics.sh . ---> 2070a85f373a Step 5/10 : RUN ./install_basics.sh ---> Running in 0e172b59e9de 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 ... 14718 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 0e172b59e9de ---> 1546d5deec24 Step 6/10 : COPY ./scripts/install_regtest.sh . ---> aca4acaa8509 Step 7/10 : RUN ./install_regtest.sh local pdbg ---> Running in 9803d2ada967 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 9803d2ada967 ---> 04bc0d47d7ea Step 8/10 : ENV USE_STABLE_DBCSR=1 ---> Running in 764f58a80211 Removing intermediate container 764f58a80211 ---> f2d5f30882fa Step 9/10 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 37fe37b4a5a2 Step 10/10 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "pdbg"] ---> Running in 9490392af996 Removing intermediate container 9490392af996 ---> 018dc049e9b4 Successfully built 018dc049e9b4 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-pdbg-arch-f73:gittree-3b5c76b-buildargs-aa8b369 Pushing image cp2k-pdbg... done. #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb CommitTime: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitSubject: Adjust arch files to removed SRLDA functional ========== Running Test ========== Switching to stable DBCSR version... Previous HEAD position was 46cd09284 Merge branch 'release-2.1.0' HEAD is now at 6c52382d9 Merge branch 'release-v2.1.0-rc16' Compiling cp2k... done. Checking benchmarks... Found 55 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 Fri May 14 12:07:09 UTC 2021 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: d1bae2796f8b0f5158495e0858570007f519b8eb 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: 2021-05-14 00:06:29 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Adjust arch files to removed SRLDA functional --------------------------- 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 115556 115556 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-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/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/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/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-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/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-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/lapack-3.9.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.9.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/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-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.11.001/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-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.2/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -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_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -llapack -lblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 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 3.8.5 ----------------------- 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-2021-05-14_12-07-09/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 (0x00007ffe4ddf7000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/liblsan.so.0 (0x00007f64aa0cf000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f64aa09a000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f64aa04b000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f64a9b56000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f64a9b30000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f64a9b27000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f64a9b1b000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f64a9946000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f64a992a000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f64a9672000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f64a9635000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f64a9612000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f64a95fa000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f64a935f000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f64a9357000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f64a904c000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f64a9028000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f64a8fa9000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f64a8cee000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f64a8b9f000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f64a8b73000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f64a8b32000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f64a8b18000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f64a8acf000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f64a88db000) /lib64/ld-linux-x86-64.so.2 (0x00007f64aa9c3000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f64a88d0000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f64a80cf000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag 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-2021-05-14_12-07-09/test/UNIT/parallel_rng_types_unittest (1 of 274) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/test/UNIT/memory_utilities_unittest (2 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/UNIT/parallel_rng_types_unittest (1 of 274) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/UNIT/memory_utilities_unittest (2 of 274) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/test/UNIT/libcp2k_unittest (3 of 274) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/test/UNIT/grid_unittest (4 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-grid (5 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-corr_dipm (6 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-gapw (7 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rs-dhft (8 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/UNIT/grid_unittest (4 of 274) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sos-mp2-lr (9 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rpa-lr (10 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-lr (11 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-xastdp (12 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw2x (13 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/UNIT/libcp2k_unittest (3 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-negf (14 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-negf-fft (15 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa-axk (16 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa-rse (17 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-hirshfeld-2 (18 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-hirshfeld (19 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SIRIUS/regtest-1 (20 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 3.14 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.99 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.87 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.86 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.70 sec) HeH-cdft-3.inp 1.197176182585 OK ( 0.76 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-hirshfeld (19 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-embed (21 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356152 OK ( 8.98 sec) H2O-rsLDAlrMP2.inp -16.899255585036158 OK ( 11.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rs-dhft (8 of 274) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pod (22 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 3.04 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.99 sec) HeH-cdft-state-2.inp 1.849710970190 OK ( 3.64 sec) HeH-mixed-cdft-1.inp 204.357138289197 OK ( 1.27 sec) HeH-mixed-cdft-2.inp 154.149819064035 OK ( 1.38 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 1.42 sec) HeH-mixed-cdft-8.inp 204.357138289197 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-hirshfeld-2 (18 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-1 (23 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753356 OK ( 18.41 sec) Cubic_RPA_RSE_H2.inp -1.174785704101151 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa-rse (17 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-2 (24 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661950 OK ( 16.30 sec) H2O-sos-mp2-lr.inp -16.861066997408017 OK ( 13.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sos-mp2-lr (9 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-3 (25 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405790927 OK ( 20.03 sec) RPA_AXK_H2O_svd.inp -17.230359322896298 OK ( 20.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa-axk (16 of 274) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-diag (26 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 8.87 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 33.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-corr_dipm (6 of 274) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-1 (27 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559862 OK ( 12.31 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018887 OK ( 5.19 sec) H2O-rpa-axk-lr.inp -16.840956522831615 OK ( 12.48 sec) H2O-rpa-cubic-lr.inp -16.867724875643233 OK ( 15.26 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753705 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rpa-lr (10 of 274) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-2 (28 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265772 OK ( 10.36 sec) H2O-mp2-gpw-lr.inp -16.964068900721955 OK ( 6.58 sec) H2O-ri-mp2-lr.inp -16.861821881785961 OK ( 10.56 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033284 OK ( 26.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-lr (11 of 274) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-3 (29 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477591 OK ( 0.39 sec) simple_non-ortho_grid_validate.inp -18.04976254477591 OK ( 0.78 sec) simple_non-ortho_grid_ref.inp -18.04976254477591 OK ( 0.69 sec) simple_non-ortho_grid_dgemm.inp -18.05635370647408 OK ( 0.81 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 1.26 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 1.48 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 1.30 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 1.31 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391000 OK ( 11.02 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 11.30 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 8.60 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 9.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-grid (5 of 274) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-4 (30 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-negf li_chain.inp - OK ( 74.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-negf (14 of 274) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-5 (31 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 92.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-negf-fft (15 of 274) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-debug (32 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 3.09 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.92 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.10 sec) H2O-32-xtb-ls-4.inp -92.315984055047451 OK ( 1.32 sec) H2O-32-xtb-ls-5.inp -92.315984900840064 OK ( 1.34 sec) H2O-32-xtb-ls-6.inp -92.315984055047451 OK ( 1.41 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 1.30 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.35 sec) H2O-xtb-tc2-1.inp -92.315984177510856 OK ( 1.38 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 1.35 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.82 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.95 sec) h2o_vib.inp 1465.664690 OK ( 4.45 sec) tmol.inp -41.908538858132438 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-4 (30 of 274) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-strong (33 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.44 sec) h2o_rtp.inp -5.76549019124210 OK ( 12.01 sec) h2o_emd.inp -5.76683221354590 OK ( 7.44 sec) si8_wan.inp -14.36403406802527 OK ( 3.06 sec) si_kp.inp -14.75266668155255 OK ( 5.93 sec) tmol.inp -41.90853885813242 OK ( 1.40 sec) ch2o.inp -7.84456570305607 OK ( 0.50 sec) ch2o_print.inp -7.84456570305607 OK ( 0.65 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.23 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.39 sec) ch2o_loc.inp -13.55045387785773 OK ( 2.62 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.23 sec) si_print.inp -14.75266668154362 OK ( 6.44 sec) si_band.inp -14.75266668154362 OK ( 4.74 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.74 sec) graphite-stm.inp -7.91352193418843 OK ( 5.28 sec) si_dos.inp -14.75266668154362 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-3 (29 of 274) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa-2 (34 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484163 OK ( 0.72 sec) H2O-elpa-redistribute-forced.inp -16.973327966484163 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa-2 (34 of 274) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-5 (35 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 19.07 sec) bn.inp -50.599959228811919 OK ( 13.78 sec) BNH2-sheet.inp -13.641848377424123 OK ( 12.27 sec) FH-chain.strong.inp -98.638850796748159 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-strong (33 of 274) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Pimd/regtest-1 (36 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 61.45 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 68.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-3 (25 of 274) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Pimd/regtest-2 (37 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 3.38 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 6.22 sec) H2O-field.inp - OK ( 21.66 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.50 sec) HF-field.inp -5.62817044142137 OK ( 3.43 sec) HF-field-gopt.inp -5.66007154593369 OK ( 2.13 sec) HF-field-debug.inp - OK ( 21.10 sec) HF-dfilter-debug.inp - OK ( 11.44 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 4.30 sec) HF-dfield.inp -5.66099020966660 OK ( 1.58 sec) HF-dfield-debug.inp - OK ( 10.51 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.30 sec) HF-loc-field-gopt.inp -5.66976248338932 OK ( 2.98 sec) HF-loc-field-debug.inp - OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-2 (28 of 274) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-grad (38 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 1.00 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 1.04 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.26 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 11.57 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 1.25 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.10 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 2.74 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.39 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 47.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-debug (32 of 274) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-2 (39 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212971 OK ( 25.70 sec) helium-pbe-4A.inp -5.08059541395437 OK ( 24.22 sec) helium-pbe-5A.inp -5.08297666386417 OK ( 16.34 sec) ethylene-pbe-4A.inp -26.56120428945603 OK ( 28.02 sec) furane-pbe-4A.inp -80.83277823390647 OK ( 73.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pod (22 of 274) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-2 (40 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 3.19 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.80 sec) ch2o_lsd.inp -7.19650182424155 OK ( 5.81 sec) ch2o_smear.inp -7.19650182424155 OK ( 4.65 sec) tmol.inp -41.90853885813242 OK ( 1.14 sec) h2.inp -1.03458111733093 OK ( 0.90 sec) h2_kab.inp -0.99816595710836 OK ( 0.96 sec) h2o-md.inp -185.14802701162782 OK ( 19.88 sec) h2o_str.inp -5.76547341028038 OK ( 8.52 sec) h2o-atprop.inp -185.16704903779501 OK ( 22.29 sec) h2o-atprop0.inp -187.45499307089000 OK ( 3.02 sec) si_geo.inp -14.55678348978411 OK ( 4.29 sec) si_kp.inp -14.75431646565682 OK ( 53.78 sec) h2o_dimer.inp -11.54506384130837 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-1 (27 of 274) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-2 (41 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 1.73 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 3.27 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 6.02 sec) He2H-cdft-state-2a.inp 1.994632273704 OK ( 5.51 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 2.88 sec) He2H-mixed-cdft-1.inp -6.84813719592337 OK ( 2.59 sec) He2H-mixed-cdft-2.inp -7.90368524071964 OK ( 2.52 sec) He2H-mixed-cdft-3.inp -5.78009324694237 OK ( 2.02 sec) He2H-mixed-cdft-4.inp -6.73674733917180 OK ( 10.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-5 (35 of 274) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-3 (42 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 27.50 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 27.75 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 16.49 sec) O2-HF-uks.inp 524.866496 OK ( 5.51 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 68.47 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 5.46 sec) Ne-pbc-truncated.inp 919.922795 OK ( 6.42 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 15.44 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 21.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw2x (13 of 274) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-p-efield (43 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918427 OK ( 16.46 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918427 OK ( 17.20 sec) CH3-BP-CAUCHY.inp -7.34857884918432 OK ( 17.46 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959414 OK ( 10.16 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 18.61 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 5.50 sec) O2-triplet-ADMMS.inp -31.32005439307633 OK ( 47.80 sec) MD-1.inp -8.05212222523928 OK ( 34.59 sec) H2-geo-ALL.inp -1.15560300364771 OK ( 22.80 sec) MD-2-ALL.inp -8.05318571872194 OK ( 29.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-gapw (7 of 274) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-stress (44 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 4.07 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 4.78 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 4.84 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 2.35 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.35 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 2.18 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 2.31 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 2.27 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 2.28 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112375770 OK ( 4.08 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417526107 OK ( 3.65 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790133742 OK ( 2.44 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520370 OK ( 27.84 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492490 OK ( 25.12 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075438545 OK ( 32.67 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176332 OK ( 30.34 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401389 OK ( 16.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-diag (26 of 274) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa (45 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 20.72 sec) h2o_polar.inp 0.164538039002E+02 OK ( 26.60 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 14.44 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 18.93 sec) h2o_gga.inp 0.163373158129E+02 OK ( 57.61 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 66.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-1 (23 of 274) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kg (46 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SIRIUS/regtest-1 Au.inp -147.225566687649092 OK ( 33.71 sec) Fe.inp -253.637351930691523 OK ( 25.44 sec) Fe_dos.inp -253.637351930691523 OK ( 24.14 sec) He-full-potential.inp -2.834735467787787 OK ( 102.76 sec) SrVO.inp -156.376729558316811 OK ( 39.10 sec) LiF.inp -36.658529467552988 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SIRIUS/regtest-1 (20 of 274) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ec (47 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331335731E+02 OK ( 63.14 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 65.04 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 23.88 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 73.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-debug-2 (24 of 274) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-4 (48 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170591E-01 OK ( 5.53 sec) H2O_stress_numdiag_mme.inp 7.71586254405E-02 OK ( 9.42 sec) H2_stress_num.inp -3.15708775883E+00 OK ( 7.55 sec) H2_stress_num_mme.inp -1.10003978491E+00 OK ( 9.25 sec) CH3_stress_an.inp 1.66383005249E+01 OK ( 14.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-stress (44 of 274) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-8 (49 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034676 OK ( 13.48 sec) H2O_grad_gpw.inp -16.990049611861210 OK ( 14.26 sec) H2_H2_no_freeHFX.inp -2.307711033963861 OK ( 8.45 sec) O2_dyn.inp -31.519148246527084 OK ( 9.85 sec) O2_dyn_mme.inp 0.50585576 OK ( 22.13 sec) CH_dyn_screen.inp -5.700371305131654 OK ( 11.18 sec) MOM_MP2_geoopt.inp -13.969020177875501 OK ( 12.07 sec) H2O_MD_mme.inp -17.056807611794614 OK ( 16.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-grad (38 of 274) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-3 (50 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 22.89 sec) ch2o_t2.inp 0.241502E+00 OK ( 32.06 sec) ch2o_t3.inp 0.182932E+00 OK ( 17.84 sec) ch2o_t4.inp 0.241502E+00 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-3 (42 of 274) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-3 (51 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 12.96 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 12.18 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 14.69 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 10.29 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 15.37 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 12.39 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 13.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-2 (41 of 274) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-5 (52 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385555983 OK ( 23.24 sec) H2O_H2_pbe_mp2.inp -18.317851247003627 OK ( 29.79 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814807 OK ( 13.08 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805931962 OK ( 84.13 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711925 OK ( 12.70 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558192 OK ( 11.98 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244874 OK ( 22.23 sec) H2O_H2_pbe_grid.inp -18.324624975505753 OK ( 21.73 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 10.59 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378216 OK ( 9.59 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.88 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766134 OK ( 33.78 sec) H2O_H2_pbe_FAB.inp -18.382658543411196 OK ( 30.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-embed (21 of 274) done in 329.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx (53 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048716 OK ( 21.86 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110423 OK ( 26.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-3 (51 of 274) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-2 (54 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 1.37 sec) H2O-sl.inp -16.68704759379986 OK ( 1.82 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 1.60 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 2.05 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 1.56 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-2 (54 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-7-1 (55 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.75 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.89 sec) H2O-B3LYP-full.inp 519.822873 OK ( 27.63 sec) H2O-B3LYP-full-restart.inp - OK ( 1.93 sec) CO-PBE0.inp 519.471902 OK ( 11.67 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 74.11 sec) H2O-32-ot_solver.inp 500.422869 OK ( 31.89 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.96 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 7.30 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.87 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.57 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 5.86 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 65.49 sec) CH3-PBE-uks.inp 265.243341 OK ( 85.30 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 4.01 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-xastdp (12 of 274) done in 370.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mom-2 (56 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 12.12 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244108 OK ( 10.61 sec) RI_RPA_CH3.inp -7.415612316029161 OK ( 15.29 sec) RI_RPA_H2O_SYRK.inp -17.145691221376186 OK ( 12.77 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 5.46 sec) RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 12.59 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 13.14 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055682 OK ( 17.41 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745309 OK ( 6.18 sec) RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 12.67 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845792 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-rpa (45 of 274) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw (57 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153530 OK ( 2.16 sec) H2_H2O_ec.inp -18.464108628179225 OK ( 5.44 sec) H2_H2O_ecprim.inp -18.407102543305772 OK ( 4.63 sec) 2H2O_ecmao.inp -34.083890171069193 OK ( 18.65 sec) 2H2O_ecmao2.inp -34.502439004042643 OK ( 80.72 sec) H2O_ec.inp -17.262953794247277 OK ( 3.27 sec) HF_ec_dipole.inp -24.891706036835355 OK ( 9.98 sec) HF_ec_field.inp -24.890870603139472 OK ( 9.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ec (47 of 274) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rel (58 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kg H2_MD.inp -3.154885239495779 OK ( 24.78 sec) H2_MD-2.inp -3.154887171651606 OK ( 18.86 sec) H2_MD-3.inp -2.128219662236258 OK ( 13.46 sec) H2-libxc.inp -3.045353063882906 OK ( 1.15 sec) H2-libxc-ot.inp -3.045353063674067 OK ( 4.27 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 2.23 sec) geo-phase-1.inp -2.229629394895307 OK ( 29.55 sec) geo-phase-2.inp - OK ( 0.22 sec) H2_KG-1.inp -3.085715087444293 OK ( 1.43 sec) H2_KG-2.inp -3.226998413891363 OK ( 6.10 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 1.94 sec) H2_H2O-xcLLP.inp -18.143534965542074 OK ( 1.88 sec) H2_H2O-xcPW86.inp -18.143043341041846 OK ( 1.92 sec) H2_H2O-xcPW91.inp -18.142668217740216 OK ( 1.91 sec) H2_H2O-xcT92.inp -18.143724635395117 OK ( 2.00 sec) H2_H2O_ks.inp -18.130229623675397 OK ( 2.94 sec) H2_H2O_lsks.inp -18.130225855669192 OK ( 2.66 sec) H2-none.inp -3.359679550318643 OK ( 3.59 sec) H2_H2O-vdW.inp -18.149003391709382 OK ( 2.12 sec) H2_H2O-lri.inp 0.00011458 OK ( 10.08 sec) H2_H2O-kglri.inp -18.315743017885971 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kg (46 of 274) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-qps (59 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 4.15 sec) si8_kerker.inp -31.15224294859117 OK ( 4.01 sec) si8_pulay.inp -31.16058546019467 OK ( 4.14 sec) si8_broy.inp -31.14863007620936 OK ( 4.10 sec) si8_pulay_md.inp -31.16148751713635 OK ( 18.29 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 7.10 sec) si8_pulay_reduce.inp -31.16058546019475 OK ( 4.20 sec) si8_pulay_restore.inp -31.16058546019467 OK ( 4.38 sec) si8_pulay_inverse.inp -31.16058546019439 OK ( 4.13 sec) si8_pulay_inv_dbcsr.inp -31.16058546019006 OK ( 4.20 sec) si8_pulay_off.inp -33.01431207828374 OK ( 4.19 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 4.17 sec) si8_pulay_mocubes.inp -31.16058546019467 OK ( 4.43 sec) si7c_kerker_test4.inp -32.89092890929146 OK ( 5.54 sec) si7c_kerker_test4_nopmix.inp -32.96309487122839 OK ( 5.46 sec) si7c_pulay_gapw.inp -32.83710556026536 OK ( 7.18 sec) si7c_broy_gapw.inp -32.76991775845829 OK ( 8.16 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208427 OK ( 10.04 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739011 OK ( 2.17 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873964 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-5 (52 of 274) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-1 (60 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 13.46 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581142 OK ( 13.34 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 18.09 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 13.13 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959951 OK ( 17.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mom-2 (56 of 274) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-1 (61 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861026 OK ( 4.98 sec) H2O-field-gopt-lsd.inp -16.84348812829878 OK ( 7.97 sec) H2O-field.inp -15.90320150373307 OK ( 1.19 sec) H2O-field-lsd.inp -15.92914916395207 OK ( 1.96 sec) HF-field.inp -24.70767796237124 OK ( 8.06 sec) HF-field-gopt.inp -24.70292863028886 OK ( 23.76 sec) HF-field-debug.inp - OK ( 41.39 sec) HF-dfilter-debug.inp - OK ( 28.68 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 16.74 sec) HF-dfield.inp -24.70404339826424 OK ( 8.28 sec) HF-dfield-debug.inp - OK ( 47.41 sec) HF-loc-field.inp -24.70412191165754 OK ( 8.44 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 24.90 sec) HF-loc-field-debug.inp - OK ( 19.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-p-efield (43 of 274) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-3 (62 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564392 OK ( 4.42 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855603 OK ( 6.19 sec) evGW_H2O_PBE.inp -17.052437673875062 OK ( 5.11 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855177056 OK ( 12.91 sec) evGW_OH_PBE.inp -16.414920515678389 OK ( 7.70 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185048480 OK ( 4.52 sec) G0W0_H2O_PBE_periodic.inp -17.144843116442765 OK ( 27.84 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.62 sec) evGW_OH_PBE_svd.inp -16.452864482289492 OK ( 7.96 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671429751 OK ( 4.60 sec) scGW0_H2O_PBE.inp -17.118441200805599 OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw (57 of 274) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-slab (63 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 23.36 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 27.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-1 (60 of 274) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-pseudo (64 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 67.70 sec) ice.inp -46.31849039724638 OK ( 19.44 sec) ice2.inp -46.30633640910414 OK ( 39.40 sec) Ru_geo.inp -7.01246011344032 OK ( 34.18 sec) ef_stress1.inp - OK ( 57.68 sec) ef_stress2.inp - OK ( 6.80 sec) ef_stress3.inp - OK ( 182.75 sec) ef_stress4.inp - OK ( 9.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/xTB/regtest-5 (31 of 274) done in 431.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-scc (65 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 1.07 sec) si8_broy_stm.inp -30.92831595126397 OK ( 4.22 sec) si8_broy_wc.inp 1902.3463997839 OK ( 3.70 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 6.99 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 6.91 sec) si8_broy_dav_t300.inp -30.97124289409834 OK ( 4.60 sec) si8_broy_dav_t300_r.inp -31.06536104796992 OK ( 6.12 sec) si8_broy_dav_t5000_r.inp -31.15851464086121 OK ( 4.61 sec) si8_broy_dav_t300_lsd.inp -30.97300207097179 OK ( 7.74 sec) si8_broy_std_md.inp -31.06548770703501 OK ( 12.22 sec) si8_broy_dav_md.inp -31.07283550686803 OK ( 12.46 sec) si8_broy_davsparse_md.inp -31.06607603274082 OK ( 12.12 sec) si8_broy_ch.inp -30.95911274385512 OK ( 7.74 sec) mao_1.inp -34.30168601758655 OK ( 19.29 sec) mao_2.inp -34.30168601758655 OK ( 18.89 sec) mao_3.inp -34.30168601758655 OK ( 20.09 sec) mao_4.inp -16.76483187199739 OK ( 21.77 sec) mao_5.inp -17.15424637321068 OK ( 5.48 sec) local_energy.inp -34.30165995965518 OK ( 6.88 sec) local_stress.inp -31.06560242697202 OK ( 16.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-8 (49 of 274) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-scc-2 (66 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-3 cc1.inp -45.38964266770503 OK ( 44.10 sec) bn1.inp 27 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-3 (62 of 274) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-debug (67 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.76 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.82 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.11 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-debug (67 of 274) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-3 (68 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 61.21 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 60.06 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.21 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 4.80 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 5.43 sec) w512_pint_piglet.inp 218.99114652708562 OK ( 39.95 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 6.97 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 7.16 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858019 OK ( 8.31 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.86 sec) he32_density.inp -2.1415575929544172E-005 OK ( 4.49 sec) he32_only_worm.inp 3.2848032583585637E-004 OK ( 37.72 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 13.78 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 37.76 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 37.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Pimd/regtest-2 (37 of 274) done in 375.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot (69 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 8.36 sec) hcn_ts_r.inp 0.0841824084 OK ( 8.25 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 7.12 sec) hcn_ts_fix_e.inp -0.0641023897 OK ( 18.36 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 17.30 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 17.78 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 18.26 sec) hcn_md.inp -16.50121471895413 OK ( 11.49 sec) hcn_meta_coord.inp -16.65113632013804 OK ( 12.64 sec) hcn_meta_chaincoord.inp -16.64019903493696 OK ( 12.28 sec) hcn_meta_chaincoord_kind.inp -16.64019903493696 OK ( 12.32 sec) H2O_meta_pop.inp -17.15519747152980 OK ( 11.02 sec) H2O_meta_langevin.inp -17.16840571667751 OK ( 13.59 sec) Au13ico_mtd.inp -433.32355790140275 OK ( 28.06 sec) Au12_rmsd_AB_mtd.inp -397.79481882170575 OK ( 21.90 sec) Au12_rmsd_A_mtd.inp -397.77606915971182 OK ( 20.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-3 (50 of 274) done in 267.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-1 (70 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089238 OK ( 2.20 sec) H2O-hfx-2.inp -75.88215405089235 OK ( 2.22 sec) H2O-hfx-3.inp -75.90339016479527 OK ( 2.47 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.41 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.80 sec) H2O_pw.inp -3.7204188635 OK ( 6.63 sec) H2O_pw_a.inp -3.7270114713 OK ( 6.38 sec) H2O_pw_b.inp -1.9046706475 OK ( 5.89 sec) 4H2O-disk.inp -301.75610704464054 OK ( 8.72 sec) 4H2O-mix-disk-ram.inp -301.75610704464054 OK ( 8.45 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704464054 OK ( 18.93 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 23.30 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 13.78 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 14.74 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 2.99 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.82 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 6.90 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 7.06 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.96 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx (53 of 274) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-1 (71 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 1.90 sec) H2O-6.inp -17.14603641519600 OK ( 0.75 sec) H2-geo-1.inp -0.58531808516530 OK ( 1.08 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.47 sec) H2-geo-3.inp -1.12364549811055 OK ( 3.05 sec) H2-geo-4.inp -1.09108573600833 OK ( 7.92 sec) H2-geo-5.inp -1.15154865139810 OK ( 25.03 sec) Cu.inp -64.51883502594852 OK ( 1.47 sec) H2O-debug-1.inp -8.12084591824420 OK ( 3.54 sec) H2O-debug-2.inp -16.00183627257292 OK ( 1.93 sec) H2O-debug-3.inp -15.74262975093194 OK ( 1.41 sec) H2O-debug-4.inp -15.74262975093194 OK ( 1.77 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 10.54 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 20.59 sec) H2O-debug-7.inp -34.01122049555023 OK ( 18.77 sec) C2H4-meta.inp -14.34735860769572 OK ( 1.78 sec) test-pdb.inp -115.77996962516336 OK ( 4.98 sec) H2O+SC.inp - OK ( 3.28 sec) spin_restraint.inp -4.63868802467873 OK ( 4.96 sec) H2O-meta_g.inp -17.16168353866057 OK ( 7.44 sec) H2O-meta_hydro.inp -77.65379785769129 OK ( 5.82 sec) H2O-7.inp -17.14737299451046 OK ( 3.04 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 2.27 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 2.31 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 1.88 sec) NO2-EFG-1.inp 0.2895206349765918E+00 OK ( 1.56 sec) H2O-8.inp -16.99998002342144 OK ( 1.62 sec) H2O-9.inp -17.16151288984376 OK ( 12.26 sec) H.inp -0.40345508311902 OK ( 1.47 sec) basis_none_1.inp -17.10569678759902 OK ( 23.40 sec) basis_none_2.inp -17.11076726695874 OK ( 17.57 sec) cell-1.inp -21.0495583581 OK ( 1.74 sec) cell-2.inp -21.0496558677 OK ( 1.55 sec) He3_multi_ddapc.inp -7.33496694546735 OK ( 2.69 sec) N.inp -9.66927782045850 OK ( 0.90 sec) N_notfixedMM.inp -9.66080047890002 OK ( 0.82 sec) h2o-otdiag.inp -17.09951347030967 OK ( 5.53 sec) h2o-diag.inp -16.10105776251690 OK ( 0.69 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 1.51 sec) h2o-otdiag-lsd.inp -12.43939517338367 OK ( 6.57 sec) H2O-extpot.inp -17.140002715569004 OK ( 5.97 sec) H-extpot.inp 0.367583149161543 OK ( 2.36 sec) H2O-analytic_vee.inp -17.165089831918657 OK ( 9.30 sec) H2O-read_cube.inp -17.165069594404670 OK ( 4.86 sec) 2H2O_meta_welltemp.inp -34.16302155139737 OK ( 4.97 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 2.71 sec) H2O-gapw.inp -17.13880431623735 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-4 (48 of 274) done in 327.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-3 (72 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.36 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.54 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 10.52 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 10.50 sec) h2o_pint_qs_nose_restart.inp -17.129536882732669 OK ( 10.87 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.34 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.34 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.37 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.35 sec) he32_only.inp -2.1415575929544172E-005 OK ( 65.16 sec) he32_only_restart.inp -1.4377236656991860E-005 OK ( 62.78 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 63.50 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 64.20 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 63.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Pimd/regtest-1 (36 of 274) done in 421.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-3 (73 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 85.92 sec) Ar_2.inp -1055.79170847233831 OK ( 7.16 sec) Ar_3.inp -1055.30526447111015 OK ( 6.89 sec) Al_1_4.inp -8.27931596571905 OK ( 33.76 sec) H_sym.inp - OK ( 2.94 sec) cc1.inp -45.64761389790364 OK ( 49.61 sec) cc2.inp -46.03625569798413 OK ( 52.60 sec) C_bs.inp -11.26359819446578 OK ( 4.37 sec) C_band1.inp -45.08915810850806 OK ( 13.80 sec) C_band2.inp -45.08915810850806 OK ( 12.28 sec) C_band3.inp -45.08903830921214 OK ( 16.04 sec) ccn1.inp 12.8455 OK ( 18.02 sec) ccn2.inp 12.8456 OK ( 23.56 sec) ccn3.inp 3.7586 OK ( 8.10 sec) ccn4.inp 3.7586 OK ( 11.35 sec) cc2_lri.inp -55.63725191531617 OK ( 46.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-2 (39 of 274) done in 418.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-opt (74 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329226 OK ( 2.76 sec) H2O_pao_exp.inp -17.202700832968347 OK ( 19.55 sec) H2O_pao_fock.inp -17.202700809208757 OK ( 43.47 sec) H2O_pao_rotinv.inp -17.202692126948158 OK ( 101.90 sec) H2O_pao_eq_prim.inp -17.202700829854844 OK ( 1.35 sec) H2O_pao_gth.inp -17.202684748186680 OK ( 44.26 sec) H2O_pao_exp_cluster.inp -17.202700830167224 OK ( 1.50 sec) H2O_pao_exp_cluster_sp.inp -17.202700307482051 OK ( 1.22 sec) H2O_pao_exp_sp.inp -17.202700442911127 OK ( 1.24 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 40.50 sec) H2O_pao_exp_hybrid.inp -17.202700830087174 OK ( 8.19 sec) H2O_pao_fock_hybrid.inp -17.202700806801630 OK ( 13.21 sec) H2O_pao_rotinv_hybrid.inp -17.202694066063469 OK ( 37.26 sec) H2O_pao_gth_hybrid.inp -17.202681595947642 OK ( 4.67 sec) H2O_ref2.inp -17.202822380856794 OK ( 2.27 sec) H2O_pao_rotinv_restart.inp -17.202811347235940 OK ( 2.31 sec) H2O_pao_check_grad.inp - OK ( 21.14 sec) H2O_pao_mixing.inp -17.204697953018279 OK ( 23.25 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-2 (40 of 274) done in 403.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-block (75 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589267 OK ( 11.86 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460366 OK ( 36.77 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 4.21 sec) H2O-ADMMS.inp -16.85334183947314 OK ( 5.75 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 40.43 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257263 OK ( 56.73 sec) O2-triplett-ADMMS.inp -31.21968910733684 OK ( 11.53 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-qps (59 of 274) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ls-rtp (76 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rel h2o-1.inp -75.93975427735214 OK ( 9.36 sec) h2o-2.inp -75.93978939364132 OK ( 9.22 sec) h2o-3.inp -75.94409355462375 OK ( 33.21 sec) h2o-4.inp -75.95928404084707 OK ( 34.92 sec) h2o-5.inp -75.51398967158532 OK ( 30.68 sec) Hg_rel.inp -19596.66535609049242 OK ( 92.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rel (58 of 274) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest-force-mixing (77 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 3.10 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 3.07 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 3.12 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 4.58 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 4.48 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 3.15 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 3.32 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 3.32 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.26 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.60 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.53 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.45 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.36 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.36 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.37 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.41 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 3.01 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 3.08 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.32 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 3.31 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 3.45 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 3.35 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.93 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 3.13 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 3.06 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 3.06 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 3.13 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 3.18 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 3.23 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 3.44 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.35 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 3.32 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 3.30 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 3.28 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 3.28 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.62 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.89 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 7.17 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 7.41 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 5.64 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 12.86 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.88 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 5.30 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.70 sec) UO2-4x4x4-core-shell-debug.inp 0.000002502559 OK ( 2.26 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.79 sec) UO2-4x4x4-autofit.inp -948.240950199929102 OK ( 1.77 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.33 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.54 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.32 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.32 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.38 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-7-1 (55 of 274) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-xc (78 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 28.57 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 29.11 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 27.83 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 29.48 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 25.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-slab (63 of 274) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-wfn-fitting (79 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-1 c_1.inp -45.10384660417728 OK ( 12.15 sec) c_2.inp -45.68042106170542 OK ( 26.64 sec) c_3.inp -45.66762356227687 OK ( 15.57 sec) c_4.inp -45.66762356227687 OK ( 15.70 sec) c_5.inp -46.02680478900022 OK ( 10.00 sec) c_6.inp -45.65758013574266 OK ( 9.54 sec) c_gapw.inp -302.06260708591731 OK ( 27.65 sec) c_gapwxc.inp -45.66746891470721 OK ( 23.49 sec) cn_1.inp -49.27303752713634 OK ( 18.33 sec) c_dos.inp -45.65699752126645 OK ( 48.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kp-1 (61 of 274) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt (80 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672849 OK ( 61.91 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 44.87 sec) Hplus_dbl_cstr_md.inp -0.240556884153805 OK ( 26.51 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 27.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-1 (71 of 274) done in 169.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228354 OK ( 31.68 sec) C-HF-q4-semi.inp 7.4532330320 OK ( 13.97 sec) C-rsPBE-q4-semi.inp 7.3738759720 OK ( 14.95 sec) C-rsPBE-q4-num.inp 7.3738759204 OK ( 10.36 sec) C-rsPBE-q4-num-herm.inp 7.3738759728 OK ( 6.70 sec) H-B3LYP-q1.inp 2.5428629464 OK ( 26.67 sec) O-B97-q6.inp 30.4819188015 OK ( 23.97 sec) O-PBE0-q6.inp 2038.8603446006 OK ( 15.22 sec) O_KG.inp 0.9385716533E-01 OK ( 0.11 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.14 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.51 sec) C_nlcc_3.inp 21.5280806659 OK ( 10.05 sec) C_nlcc_4.inp 1463.2292214689 OK ( 28.36 sec) upf1.inp -5.352864657647 OK ( 0.83 sec) upf2.inp -5.363886120382 OK ( 0.62 sec) ecp1.inp -5.362932801635 OK ( 0.13 sec) ecp2.inp -5.362932801635 OK ( 0.15 sec) ecp3.inp -14.882766372377 OK ( 0.15 sec) C_basis1.inp -37.747721651890 OK ( 0.66 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.66 sec) C_grb.inp -5.360945665362 OK ( 0.86 sec) C_grb2.inp -5.360945665362 OK ( 0.88 sec) Li_NLCC.inp 0.5527955347 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-pseudo (64 of 274) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-stda (81 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-libxc (82 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419145 OK ( 19.00 sec) H2-block-02.inp -5.92585104419144 OK ( 19.35 sec) H2-block-03.inp -5.92585104419145 OK ( 20.09 sec) H2-block-04.inp -5.92585104419145 OK ( 20.09 sec) H2-block-05.inp -6.05772455352527 OK ( 4.96 sec) H2-block-06.inp -5.79943194410813 OK ( 40.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-block (75 of 274) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-2 (83 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903290 OK ( 8.82 sec) argon06.inp -85.18920856558478 OK ( 4.83 sec) argon07.inp -85.02497817793926 OK ( 12.54 sec) argon08.inp -85.02306261372539 OK ( 12.60 sec) argon09.inp -85.02787775598856 OK ( 7.28 sec) argon10.inp -85.02786470427102 OK ( 7.66 sec) argon11.inp -84.67837136855216 OK ( 12.17 sec) argon12.inp -84.67843111945312 OK ( 15.22 sec) argon13.inp -84.81673425599882 OK ( 6.95 sec) argon14.inp -84.69943317947242 OK ( 4.25 sec) argon-beef.inp -42.46387625350555 OK ( 17.15 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.60 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.17 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 11.76 sec) dftd3bj_t4.inp -84.2983390350 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-3 (73 of 274) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-1 (84 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.84 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.37 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 8.31 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 8.18 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.48 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.71 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 7.70 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.49 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.69 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 4.67 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 7.78 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt (80 of 274) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-2 (85 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.64 sec) C2H4.inp -13.40449179131760 OK ( 3.37 sec) He2_ddapc_constraint.inp -5.12409717641077 OK ( 4.13 sec) He2_ddapc_constraint-2.inp -45.93922005785530 OK ( 4.54 sec) He2_ddapc_constraint-3.inp -6.83736408132964 OK ( 4.85 sec) He2_none.inp -5.14307655580281 OK ( 2.20 sec) He2_none_full_all.inp -5.14633419449015 OK ( 5.48 sec) He2_none_full_single.inp -5.14635296460521 OK ( 4.68 sec) He2_none_full_inverse.inp -5.14635321505179 OK ( 4.74 sec) He2_lumos.inp - OK ( 16.12 sec) H2O-geo-ot-evals.inp -16.79779859561355 OK ( 2.00 sec) H2O-geo-ot-mols.inp -33.56384349082020 OK ( 3.54 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 6.80 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 5.60 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 10.40 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 12.51 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 10.17 sec) H2O-geo-ot-lumo-all.inp -17.08951226957497 OK ( 7.02 sec) sic_ddapc_rt.inp -13.49756236384190 OK ( 2.46 sec) He2_ddapc_constraint-4.inp -5.11306984458349 OK ( 4.50 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 14.98 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 9.13 sec) sic_energy.inp -16.68885651353143 OK ( 0.97 sec) C2H4-elf.inp -13.40989428421622 OK ( 2.04 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.50 sec) He_a_xz.inp -2.79892418663782 OK ( 0.46 sec) He_a_yz.inp -2.79892418663782 OK ( 0.51 sec) He_a_xy.inp -2.79892418663782 OK ( 0.50 sec) He_a_x.inp -2.79892988624903 OK ( 0.52 sec) He_a_y.inp -2.79892988624903 OK ( 0.49 sec) He_a_z.inp -2.79892988624903 OK ( 0.45 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 6.05 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot (69 of 274) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-12 (86 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 1.01 sec) H+.TI.inp 0.01842623370778 OK ( 0.98 sec) He2H-.inp -0.64219584186828 OK ( 0.79 sec) H+-bloechl.inp 0.01842328533390 OK ( 0.73 sec) He2H-bloechl-md.inp -0.53855807719542 OK ( 1.61 sec) He2H-bloechl.inp -0.33998448719886 OK ( 0.77 sec) H2O-bloechl.inp -17.15579833528761 OK ( 4.72 sec) H2O-bloechl-Spl.inp -17.15578542650496 OK ( 4.98 sec) H2O-bloechl-restraint.inp -17.14839328265979 OK ( 5.64 sec) CN.inp 0.751382 OK ( 0.89 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 3.12 sec) 2H2O_bsse.inp -0.000221 OK ( 2.45 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.65 sec) 3H2O_bsse.inp -1.271011 OK ( 4.54 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.67 sec) OH-H2O-bsse.inp -0.112213 OK ( 11.69 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 1.76 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.34 sec) H2O-ref-1.inp -17.14023455320298 OK ( 1.54 sec) H2O-ref-2.inp -17.14023455845739 OK ( 1.31 sec) H2O-ata.inp -17.14619635789551 OK ( 1.65 sec) CN-lowdin.inp 1.000000 OK ( 0.80 sec) H-ROKS.inp -0.47437344093798 OK ( 1.19 sec) N-ROKS.inp -9.72861898224371 OK ( 1.43 sec) O2-ROKS.inp -31.86289250218324 OK ( 4.84 sec) H+solv1.inp -0.10460403923649 OK ( 4.79 sec) H2O-solv.inp -14.76967241543253 OK ( 4.13 sec) H2O-solv2.inp -14.76967241543253 OK ( 3.96 sec) H2O-xc_none.inp -13.34544293762803 OK ( 3.16 sec) dynamics.inp -15.53408184299824 OK ( 0.83 sec) CH3OH.inp - OK ( 0.94 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 2.88 sec) rsgrid-dist-3.inp -16.47649111001154 OK ( 4.68 sec) dynamics-2.inp -17.19699427513620 OK ( 3.87 sec) ghost_overlap.inp -17.10554013359495 OK ( 2.65 sec) ghost_overlap_vdw.inp -17.10561530430224 OK ( 2.87 sec) NO2-mulliken.inp 1.000000 OK ( 3.51 sec) NO2-lowdin.inp 1.000000 OK ( 3.90 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053504 OK ( 1.47 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 10.70 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 39.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-3 (68 of 274) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lvlshift (87 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 9.59 sec) wfn_mix_1.inp -16.04727679178960 OK ( 4.54 sec) wfn_mix_2.inp -17.19408422718460 OK ( 18.40 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 14.61 sec) wfn_mix_loc-1.inp -16.86459883779170 OK ( 5.34 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 14.79 sec) wfn_mix_loc_mark-1.inp -16.75084004876544 OK ( 3.77 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 11.55 sec) H2O-delta-01.inp -16.81088193411485 OK ( 17.27 sec) H2O-delta-02.inp -17.17819891050900 OK ( 9.03 sec) H2O-delta-03.inp -16.81088185881686 OK ( 17.05 sec) H2O-delta-04.inp -17.17819854564586 OK ( 8.49 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 11.93 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-3 (72 of 274) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-plus_u (88 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 1.28 sec) NO2_lsd.inp -41.80953286582598 OK ( 3.07 sec) Ar-2.inp -21.04944231395059 OK ( 1.24 sec) Ar-3.inp -21.04610871679242 OK ( 0.91 sec) H2O_tddfpt.inp - OK ( 7.30 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 15.64 sec) Ar-4.inp -21.02354170107190 OK ( 2.30 sec) Ar-5.inp -20.99356122928005 OK ( 0.98 sec) pyridine.inp -57.88808976772813 OK ( 2.65 sec) Ar-12.inp -20.98454527375586 OK ( 0.30 sec) Ar-6.inp -63.10192148105190 OK ( 0.70 sec) Ar-7.inp -63.10192148105187 OK ( 0.70 sec) Ar-8.inp -63.10192148105187 OK ( 0.68 sec) Ar-9.inp -63.29915444324034 OK ( 1.02 sec) Ar-10.inp -63.29916456439326 OK ( 1.00 sec) Ar-11.inp -63.29916456439325 OK ( 1.03 sec) Ar-13.inp -21.19887770475345 OK ( 2.63 sec) K2.inp -0.37652979317666 OK ( 1.93 sec) H2.inp -1.06345574964568 OK ( 0.54 sec) H2O-geoopt.inp -17.15265559026890 OK ( 2.86 sec) H2O-fixed.inp -17.15247383327702 OK ( 2.85 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.01 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.98 sec) H2-inpp.inp - OK ( 0.67 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.71 sec) core_pp_1.inp -17.06757316686474 OK ( 0.48 sec) core_pp_2.inp -16.52445511182577 OK ( 0.71 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.18 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.80 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.61 sec) H2O-none.inp -17.64549062000253 OK ( 0.47 sec) H2O-noheader.inp -17.64549062000253 OK ( 0.52 sec) h4.t1.inp -2.09271001057907 OK ( 0.62 sec) h4.t2.inp -1.16908577343929 OK ( 0.72 sec) h4.t3.inp -2.02728809228922 OK ( 0.74 sec) h4.t4.inp 2.20545334174387 OK ( 0.69 sec) h4.t5.inp -2.09271001057907 OK ( 0.59 sec) h2.t1.inp -1.13667556232085 OK ( 8.10 sec) h2.t2.inp -1.13667556232085 OK ( 7.89 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 32.07 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 1.32 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.32 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.30 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.25 sec) Ne_debug.inp -34.33457110264322 OK ( 5.59 sec) ghost_md.inp 0.00000000000000 OK ( 4.45 sec) hf.inp -19.51410572400731 OK ( 0.53 sec) He_PBE.inp -1.14398524502663 OK ( 1.73 sec) h2q.inp -0.76162210587785 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-1 (70 of 274) done in 204.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.07 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.07 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.07 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.07 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.06 sec) 1H2_PBE.inp -1.15888443195058 OK ( 22.79 sec) 3H2_PBE.inp -0.79527067237622 OK ( 39.19 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 23.97 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 40.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-xc (78 of 274) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-3 (89 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-4 (90 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543703 OK ( 0.85 sec) geo_opt_cg_2pnt.inp -35.282422123859703 OK ( 0.74 sec) geo_opt_cg_fit.inp -35.282422125840114 OK ( 1.58 sec) geo_opt_cg_gold.inp -35.282422125930708 OK ( 1.44 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.44 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 1.59 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 1.54 sec) cell_opt_direct_cg_gold.inp -35.644084195146696 OK ( 4.35 sec) cell_opt_direct_lbfgs.inp -35.644084204258867 OK ( 0.73 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653557 OK ( 5.53 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151996900 OK ( 2.71 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938725 OK ( 6.93 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195624075 OK ( 4.77 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084165107628 OK ( 1.87 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.34 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241965 OK ( 0.76 sec) cs_geo_opt_cg_fit.inp -34.165775838192225 OK ( 2.21 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 2.09 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.37 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 2.11 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 1.19 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578726 OK ( 3.88 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212206 OK ( 0.61 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767840 OK ( 4.10 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701865341 OK ( 1.73 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438496 OK ( 3.44 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865596663 OK ( 2.71 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395844213150 OK ( 1.95 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 0.93 sec) cell_sym_cubic.inp -129.122479135873988 OK ( 2.94 sec) cell_sym_hexagonal.inp -129.052065325884968 OK ( 3.72 sec) cell_sym_monoclinic.inp -129.286370285699832 OK ( 3.27 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702871813 OK ( 3.14 sec) cell_sym_none.inp -129.286370310990463 OK ( 3.29 sec) cell_sym_orthorhombic.inp -129.286369453604863 OK ( 3.23 sec) cell_sym_rhombohedral.inp -129.034371050828213 OK ( 2.73 sec) cell_sym_tetragonal_ab.inp -129.236924338971249 OK ( 2.85 sec) cell_sym_tetragonal_ac.inp -129.221951288037928 OK ( 2.93 sec) cell_sym_tetragonal_bc.inp -129.123186086817526 OK ( 2.68 sec) cell_sym_tetragonal.inp -129.236924338971249 OK ( 2.92 sec) cell_sym_triclinic.inp -129.286370310990463 OK ( 3.27 sec) cell_opt_constraint_none.inp -1210.562919201935983 OK ( 2.38 sec) cell_opt_constraint_xy.inp -1210.460826329237079 OK ( 2.86 sec) cell_opt_constraint_z.inp -1210.524637046745283 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-opt (74 of 274) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-1 (91 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.81 sec) ch2o-2.inp -5.75087368892707 OK ( 0.27 sec) ch2o-3.inp -5.75463060809440 OK ( 0.99 sec) H+.inp 0.23499952945092 OK ( 1.11 sec) ch2o-4.inp -5.75087369849487 OK ( 0.84 sec) ch2o-5.inp -5.75463063389096 OK ( 2.87 sec) ch2o.inp -5.75087391751536 OK ( 0.25 sec) ch2o-r.inp -5.75087391754637 OK ( 0.18 sec) ch2o-p.inp -5.75087391754637 OK ( 0.28 sec) co.inp -5.04980895105760 OK ( 0.18 sec) h2o-1.inp -130.55701160134808 OK ( 4.49 sec) h2o-2.inp -130.54671457543006 OK ( 3.67 sec) h2o-3.inp -130.53135445145836 OK ( 4.15 sec) h2o-4.inp -130.55701202522698 OK ( 4.73 sec) h2o.inp -130.41378131485655 OK ( 1.86 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.35 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.44 sec) ch2o-ot2.inp -5.60300975790434 OK ( 0.39 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.45 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.46 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.31 sec) h2o-5.inp -130.55701160134808 OK ( 5.39 sec) test-lsd.inp -5.75878702495209 OK ( 1.94 sec) fa_atprop.inp -5.75463073188988 OK ( 0.81 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.30 sec) h2o_atprop.inp -130.55609411129308 OK ( 14.08 sec) h2o_md.inp -130.43511524968508 OK ( 8.94 sec) h2o_emd.inp -4.06522754234820 OK ( 5.82 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.30 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 7.85 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.45 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.23 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.50 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.38 sec) h2o_disp3.inp -130.76542984866680 OK ( 10.07 sec) h2o-6.inp -131.25337252595804 OK ( 9.88 sec) h2o-7.inp -131.26536755467674 OK ( 14.37 sec) h2o-atprop1.inp -130.77763634728424 OK ( 13.69 sec) h2o-atprop2.inp -131.68099550861831 OK ( 13.89 sec) h2o-atprop3.inp -131.33465894123029 OK ( 10.17 sec) c_kp1.inp -13.76936383448731 OK ( 21.28 sec) c_kp2.inp -13.76786043591555 OK ( 15.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-scc (65 of 274) done in 268.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw-ic-model (92 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.02 sec) base2.inp -4.08611630192435 OK ( 17.11 sec) base3.inp -4.08519715577319 OK ( 30.25 sec) str1.inp -4.08612900850098 OK ( 15.50 sec) str2.inp -32.67544573650540 OK ( 87.92 sec) str3.inp -4.08521550626912 OK ( 100.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-scc-2 (66 of 274) done in 263.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-md (93 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 141.07 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 31.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest-force-mixing (77 of 274) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-1 (94 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055966 OK ( 7.87 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 5.30 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 2.64 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 3.05 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 5.57 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 1.43 sec) H2O-ls-emd-scf-restart.inp -17.08906866055966 OK ( 2.06 sec) H2O-ls-emd-mcweeny.inp -17.08906866055967 OK ( 7.42 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336607 OK ( 2.30 sec) emd-KG.inp -18.11820168769549 OK ( 4.16 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.98 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.54 sec) H2O-ls-emd-mixing.inp -17.08894042536501 OK ( 13.07 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 101.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ls-rtp (76 of 274) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-mp2 (95 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071310 OK ( 16.76 sec) CH3-PBE0.inp -7.36936246287959 OK ( 12.29 sec) CH3-PBE0_TC.inp -7.35880126707135 OK ( 27.58 sec) CH4-HSE06.inp -8.07752172778813 OK ( 10.56 sec) CH4-HSE06_2.inp -8.07752172778813 OK ( 11.03 sec) CH4-HSE06_TC_2.inp -8.07752172778813 OK ( 16.85 sec) CH4-rsLDA.inp -8.48091146595445 OK ( 13.24 sec) CH4-PBE0.inp -8.07859057522781 OK ( 8.61 sec) CH4-PBE0_TC.inp -8.06493647354329 OK ( 17.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-wfn-fitting (79 of 274) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-2 (96 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 28.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw-ic-model (92 of 274) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nonortho (97 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 16.10 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 15.61 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 15.91 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780495 OK ( 17.25 sec) si8_lsd_broy_stm.inp -30.92831595126397 OK ( 7.09 sec) si8_lsd_broy_wc_ene.inp 1440.4655686912 OK ( 5.65 sec) si8_lsd_broy_wc.inp 2032.3788468966 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-2 (85 of 274) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-4 (98 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 8.53 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 21.65 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 5.62 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.41 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.55 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 4.75 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 10.23 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 4.46 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.71 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 6.08 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.56 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 5.67 sec) water_xTB.inp 0.185374E+00 OK ( 18.61 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 18.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-tddfpt-stda (81 of 274) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest (99 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 8.32 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825148 OK ( 5.76 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541388 OK ( 5.89 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825148 OK ( 6.02 sec) MD-1.inp -8.09070010111082 OK ( 22.77 sec) MD-2_OT.inp -8.08815690678398 OK ( 22.40 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 22.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-4 (90 of 274) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-7-2 (100 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886798 OK ( 54.00 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 58.98 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 32.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-2 (83 of 274) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-uks-1 (101 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 14.60 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 14.28 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 14.46 sec) c2h2-gpw-off.inp 0.261219 OK ( 14.04 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 14.06 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 14.80 sec) c2h2-gpw-restore.inp -12.47387109223699 OK ( 15.26 sec) c2h2-gpw-restore.inp 0.261219 OK ( 14.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lvlshift (87 of 274) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-periodic (102 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581173 OK ( 6.77 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 8.14 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 7.85 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 17.12 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581172 OK ( 4.77 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074738 OK ( 15.44 sec) H2O-hybrid-cam-lda0.inp -76.47215215214996 OK ( 3.60 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 15.02 sec) H2O-tpssx_libxc.inp -33.88300963208588 OK ( 3.32 sec) diamond_br89_libxc_uks.inp -11.06630465114328 OK ( 23.78 sec) diamond_br89_libxc.inp -11.06581270880655 OK ( 16.38 sec) H2O-tpss_lsd.inp -34.34060245665995 OK ( 9.53 sec) H2O-old_interface.inp -76.34479499905692 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-libxc (82 of 274) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-4 (103 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877447 OK ( 16.98 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 3.49 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834581 OK ( 11.91 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 7.21 sec) opt_basis_O_ext_init.inp -0.09704622649052 OK ( 14.01 sec) opt_basis_O_auto_gen.inp -0.09700205339591 OK ( 15.42 sec) opt_basis_O_num_func.inp -0.09706554185991 OK ( 13.92 sec) RI_MP2_CH3_auto.inp -7.283986189880403 OK ( 7.10 sec) RI_MP2_H2O_svd.inp -17.049450979835910 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-mp2 (95 of 274) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw (104 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359829 OK ( 20.52 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 31.32 sec) almo-md-no-aspc.inp -136.473484272129696 OK ( 11.90 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 21.48 sec) almo-md.inp -136.622582484212387 OK ( 13.08 sec) almo-md-wannier.inp -136.473478973446674 OK ( 8.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-md (93 of 274) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-6 (105 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328913 OK ( 0.81 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 11.12 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 1.68 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 2.00 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.43 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 1.73 sec) H2O-qmmm-gauss-6.inp -16.78375982393303 OK ( 1.53 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 1.61 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 1.54 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 1.31 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 1.21 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.00 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 1.57 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 3.57 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 2.40 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 6.83 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.69 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.14 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.08 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 4.91 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 5.06 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134872 OK ( 26.56 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361096 OK ( 36.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-1 (84 of 274) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-1 (106 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 30.15 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 24.77 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 4.32 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 20.73 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 56.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-3 (89 of 274) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-cdft (107 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nonortho graphite.inp -0.195249325142E+02 OK ( 2.06 sec) graphite2.inp -0.197272966942E+02 OK ( 2.23 sec) graphite3.inp -0.195249325142E+02 OK ( 2.02 sec) graphite-stm.inp - OK ( 17.11 sec) graphite-lumo.inp -15.517030 OK ( 4.49 sec) graph_b111.inp 2.15956187930E+01 OK ( 20.16 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 47.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nonortho (97 of 274) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-2-2 (108 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 3.81 sec) H2O-rks-otcg.inp 0.00810424620505 OK ( 4.83 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 3.64 sec) H2O-uks-otcg.inp 0.00708256744925 OK ( 6.66 sec) H2O-rks-diag-mulliken.inp 0.04016461029713 OK ( 3.58 sec) H2O-rks-otcg-mulliken.inp 0.04016161492355 OK ( 12.34 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 3.80 sec) H2O-uks-otcg-mulliken.inp 0.04340807377994 OK ( 19.60 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 1.93 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.98 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 2.53 sec) H2O-uks-otcg-lowdin.inp 0.08365011953225 OK ( 2.99 sec) H2O-rks-u_ramping.inp 0.04016157906562 OK ( 11.67 sec) H2O-uks-u_ramping.inp 0.04016672563070 OK ( 19.01 sec) H2O-rks-u_ramping_reset.inp 0.04016030370006 OK ( 14.21 sec) H2O-uks-u_ramping_reset.inp 0.04016518519287 OK ( 23.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-plus_u (88 of 274) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-1 (109 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 1.90 sec) H2_pao_exp.inp -1.160920889695207 OK ( 27.85 sec) H2_pao_fock.inp -1.160920879047455 OK ( 25.22 sec) H2_pao_rotinv.inp -1.160920882475958 OK ( 7.16 sec) H2_pao_gth.inp -1.160920853948330 OK ( 16.17 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 10.02 sec) H2_pao_exp_checkgrad.inp - OK ( 3.64 sec) H2_pao_fock_checkgrad.inp - OK ( 7.49 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.34 sec) H2_pao_gth_checkgrad.inp - OK ( 13.74 sec) H2_pao_fock_checkforces.inp - OK ( 6.44 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.52 sec) H2O_hybrid_ML.inp -17.187378917495217 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-1 (94 of 274) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-1 (110 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 6.45 sec) almo-no-deloc.inp -137.557304847844136 OK ( 5.17 sec) s-almo-no-deloc.inp -376.100830281438448 OK ( 9.45 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340239 OK ( 10.22 sec) FH-chain.inp -98.108319996508925 OK ( 8.89 sec) ion-pair.inp -115.006279639495943 OK ( 64.42 sec) LiF.inp -127.539319485670859 OK ( 15.16 sec) zero-electron-frag.inp -98.728605260076492 OK ( 13.29 sec) matrix-iterate.inp -127.379124535159889 OK ( 17.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-2 (96 of 274) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-4 (111 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.85 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.76 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.30 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.28 sec) water_massive.inp -0.643671130135E+01 OK ( 1.16 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.04 sec) acn-3.inp - OK ( 1.36 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.41 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.39 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.39 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.34 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.50 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.69 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.09 sec) test_pair.inp -0.138093943980071 OK ( 0.13 sec) test_ub1.inp 3.217393655177664 OK ( 0.09 sec) test_ub2.inp 2.580760859555949 OK ( 0.07 sec) mfi.inp 0.433855168086E+00 OK ( 1.90 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.88 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.79 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.77 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.31 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.41 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.68 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.67 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.79 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.81 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.43 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.51 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.50 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.40 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.48 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.73 sec) interface.inp -0.582242994901E+00 OK ( 0.20 sec) interface-2.inp - OK ( 0.22 sec) mfi_geo.inp 0.1229559807 OK ( 1.47 sec) mfi_geo2.inp 0.0119785072 OK ( 2.21 sec) mfi_geo3.inp 0.0000039863 OK ( 2.69 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.23 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.19 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.21 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.22 sec) argon_opt_cell.inp -0.1961398081 OK ( 38.98 sec) argon_opt_cell_ks.inp -0.1951725584 OK ( 31.05 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 2.14 sec) Si_tersoff.inp -4.9278652447 OK ( 4.09 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.86 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.88 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.39 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.36 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-12 (86 of 274) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kind (112 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-1 Ac.inp -24338.791030113993 OK ( 0.16 sec) Ag.inp -5315.691187428909 OK ( 0.63 sec) Al.inp -242.815232497788 OK ( 0.40 sec) Am.inp -30427.792798442017 OK ( 0.82 sec) Ar.inp -526.694446799817 OK ( 0.32 sec) As.inp -2260.822276847683 OK ( 0.56 sec) At.inp -21838.167125322645 OK ( 0.12 sec) Au.inp -19017.203789898031 OK ( 0.26 sec) Ba.inp -8135.267022793086 OK ( 0.21 sec) Be.inp -12.028666750855 OK ( 0.11 sec) Bi.inp -21538.492056252569 OK ( 0.92 sec) B.inp -24.642996122822 OK ( 0.44 sec) Bk.inp -29092.102935137056 OK ( 0.41 sec) Br.inp -2573.230344502090 OK ( 0.12 sec) Ca.inp -36.624348718726 OK ( 0.15 sec) Cd.inp -4755.162250522527 OK ( 0.08 sec) Ce.inp -7580.953295739567 OK ( 0.35 sec) Cf.inp -32945.088998310457 OK ( 0.19 sec) C.inp -37.800453482379 OK ( 0.35 sec) Cl.inp -12.014421996940 OK ( 0.14 sec) Cm.inp -32145.587504854997 OK ( 0.18 sec) Co.inp -1380.064008932946 OK ( 0.33 sec) Cr.inp -1048.280115347614 OK ( 0.39 sec) Cs.inp -7783.852858866982 OK ( 0.58 sec) Cu.inp -1660.947580362260 OK ( 0.60 sec) Dy.inp -12424.359254432256 OK ( 0.48 sec) Er.inp -13365.376348109572 OK ( 0.42 sec) Es.inp -28975.418149042998 OK ( 0.07 sec) Eu.inp -11038.900942216123 OK ( 0.46 sec) Fe.inp -1269.185907354047 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.11 sec) Fm.inp -31274.345815344739 OK ( 0.37 sec) Fr.inp -24256.533496930395 OK ( 0.44 sec) Ga.inp -141.305136524845 OK ( 0.17 sec) Gd.inp -10382.687670791551 OK ( 0.38 sec) Ge.inp -2076.605271023541 OK ( 0.82 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084739 OK ( 0.25 sec) Hg.inp -18489.969415112235 OK ( 0.84 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656377 OK ( 0.49 sec) I.inp -6277.337937891369 OK ( 0.05 sec) In.inp -5742.002592064518 OK ( 0.51 sec) Ir.inp -16809.392853649311 OK ( 0.61 sec) K.inp -599.894767798057 OK ( 0.08 sec) Kr.inp -1202.238539503370 OK ( 0.14 sec) La.inp -8907.178393447974 OK ( 0.18 sec) Li.inp -7.448964316275 OK ( 0.06 sec) Lr.inp -33560.761446558623 OK ( 0.29 sec) Lu.inp -13847.754838319992 OK ( 0.20 sec) Md.inp -32034.920390459134 OK ( 0.27 sec) Mg.inp -199.838235999810 OK ( 0.06 sec) Mn.inp -1148.426745992361 OK ( 0.32 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 0.84 sec) Nb.inp -3788.706944734583 OK ( 0.31 sec) Nd.inp -9285.360557295480 OK ( 0.91 sec) Ne.inp -128.741292431383 OK ( 0.68 sec) Ni.inp -1507.584369129008 OK ( 0.63 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846941 OK ( 0.18 sec) Np.inp -26324.227023421827 OK ( 0.20 sec) O.inp -74.916452218172 OK ( 0.18 sec) Os.inp -16293.593739778888 OK ( 0.32 sec) Pa.inp -25009.637645804232 OK ( 0.34 sec) Pb.inp -19523.620036653567 OK ( 0.60 sec) Pd.inp -4937.941493761921 OK ( 0.67 sec) P.inp -341.025422074613 OK ( 1.03 sec) Pm.inp -9651.249736044872 OK ( 0.41 sec) Po.inp -20670.502303047495 OK ( 0.36 sec) Pr.inp -8895.969300207924 OK ( 0.25 sec) Pt.inp -16995.855824396447 OK ( 0.24 sec) Pu.inp -27028.459891878854 OK ( 0.65 sec) Ra.inp -14723.104398983742 OK ( 0.14 sec) Rb.inp -2936.319637163683 OK ( 0.49 sec) Re.inp -15779.783125021449 OK ( 0.20 sec) Rh.inp -4682.991529519679 OK ( 0.12 sec) Rn.inp -21819.776384259429 OK ( 0.83 sec) Ru.inp -4438.882360361487 OK ( 0.37 sec) Sb.inp -6310.230407621418 OK ( 0.32 sec) Sc.inp -758.665287388329 OK ( 0.24 sec) Se.inp -2401.120959563852 OK ( 0.46 sec) Si.inp -289.360567005379 OK ( 0.32 sec) S.inp -398.093297681921 OK ( 0.35 sec) Sm.inp -10038.122558654821 OK ( 0.65 sec) Sn.inp -6019.814831869659 OK ( 0.39 sec) Sr.inp -3129.388218546492 OK ( 0.29 sec) Ta.inp -14795.474901677419 OK ( 0.40 sec) Tb.inp -11229.649115708376 OK ( 0.23 sec) Tc.inp -4206.714144398898 OK ( 0.18 sec) Te.inp -6614.277191170420 OK ( 0.49 sec) Th.inp -24362.665311389970 OK ( 0.60 sec) Ti.inp -849.069869775764 OK ( 0.42 sec) Tl.inp -18964.980392422680 OK ( 0.23 sec) Tm.inp -12943.673231341207 OK ( 0.64 sec) U.inp -25598.130377186128 OK ( 1.12 sec) V.inp -941.660675122608 OK ( 0.12 sec) W.inp -15283.018032218411 OK ( 0.39 sec) Xe.inp -5307.534782330816 OK ( 0.33 sec) Yb.inp -13395.794054369173 OK ( 0.23 sec) Y.inp -3333.557345854181 OK ( 0.18 sec) Zn.inp -1699.535304184784 OK ( 0.14 sec) Zr.inp -3536.662607697579 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-1 (91 of 274) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-polar (113 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.23 sec) CH4-PBE0_TC.inp -7.94392207394991 OK ( 7.36 sec) CH3-PBE0_TC.inp -7.34351803811804 OK ( 8.90 sec) CH3-PBE0_TC_LRC.inp -7.35848767039025 OK ( 13.32 sec) CH4-PBE0_TC_LRC.inp -7.96099821193443 OK ( 9.55 sec) farming-1.inp - OK ( 14.76 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853557 OK ( 2.01 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 14.15 sec) wB97X-V.inp -1.11098988553847 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-4 (103 of 274) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-5 (114 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-4 CO.inp -111.98853660284651 OK ( 1.92 sec) CO_xastpxfh.inp -92.34078808086259 OK ( 4.96 sec) CO_xastpxfh_locall.inp -92.76703520816122 OK ( 6.68 sec) CO_xastpxfh_150Ry.inp -92.84739365620372 OK ( 7.87 sec) CO_xastpxfh_pdos.inp -92.34078808086259 OK ( 7.26 sec) H2O_gpw.inp -17.10774257570823 OK ( 6.59 sec) Ne-BP.inp -128.04346037104068 OK ( 6.78 sec) H2O_gpw_full_gapw.inp -17.10774257570823 OK ( 6.33 sec) H2O_Onopaw.inp -17.10774257570823 OK ( 6.12 sec) H2O_allnopaw.inp -16.14000416633936 OK ( 16.24 sec) H2O_Hnopaw_pp.inp -14.67461500144085 OK ( 0.98 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.10 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.25 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.19 sec) H2O_Onopaw_gop.inp -17.10699808931147 OK ( 5.46 sec) Fe.inp -1169.32261586003779 OK ( 1.38 sec) H2O_constant_extpot_GAPW.inp -17.15693243216031 OK ( 6.14 sec) H2O_uniform_efield_GAPW.inp -17.15696477358590 OK ( 8.42 sec) O2_xas_beta_spin.inp -20.79715367779679 OK ( 12.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-4 (98 of 274) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-1 (115 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501111 OK ( 3.65 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 3.63 sec) H2O-coul-0.inp -76.02314790926960 OK ( 2.66 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.80 sec) CH3-trunc-auto.inp -39.13005530524275 OK ( 5.29 sec) CH3-trunc-1.inp -39.36116309744141 OK ( 6.47 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 13.02 sec) CH3-coul-0.inp -39.39910229689043 OK ( 5.90 sec) h2o-respa.inp -76.02310918725253 OK ( 33.08 sec) h2o-respa_restart.inp -76.02267217093635 OK ( 22.19 sec) H2O-id-auto.inp -88.00800458675079 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-periodic (102 of 274) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-2 (116 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.52 sec) mol.inp -0.713831957463E+02 OK ( 27.58 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.53 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.61 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.13 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.14 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.60 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 4.00 sec) water_3_full.inp -12.8190719912 OK ( 2.15 sec) water_3_full_num.inp -12.8190719693 OK ( 2.19 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 10.02 sec) water_3_walls.inp -0.127764135533E+02 OK ( 9.96 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 9.90 sec) zwitt.inp -0.336338875788E+02 OK ( 8.15 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 10.16 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 10.42 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 10.03 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 12.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest (99 of 274) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-1 (117 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940789 OK ( 9.32 sec) HeH-water-cdft-state-1.inp - OK ( 18.90 sec) HeH-water-cdft-state-2.inp - OK ( 14.32 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 6.39 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 8.98 sec) HeH-water-mixed-cdft-3.inp -2.564762048017246 OK ( 17.41 sec) HeH-water-mixed-cdft-4.inp -2.564762048160164 OK ( 21.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-cdft (107 of 274) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-4 (118 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/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 ( 0.36 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.64 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.65 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.72 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.84 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.60 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.68 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.78 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.87 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.79 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.69 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.94 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.46 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 1.04 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309443 OK ( 0.98 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 -118.468200950220080 OK ( 1.26 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101262 OK ( 1.46 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.64 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.50 sec) UO2-2x2x2-cascade-1.inp -77.223324647984811 OK ( 3.02 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114723 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.62 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 1.30 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067226 OK ( 0.37 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070466 OK ( 0.36 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853768 OK ( 6.66 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850926 OK ( 0.48 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855360 OK ( 0.46 sec) UO2-4x4x4-fixd.inp -619.588154772237317 OK ( 1.30 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.76 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.28 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.67 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-7-2 (100 of 274) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-4 (119 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 10.46 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 11.60 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 10.24 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.46 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 11.59 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 11.53 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 11.54 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 11.41 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 10.65 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 11.29 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 11.44 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 11.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-uks-1 (101 of 274) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-3 (120 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 2.00 sec) H2O-print.inp -17.13993294347305 OK ( 5.81 sec) H2O-OT-1.inp -17.13993288711862 OK ( 2.71 sec) H2O-OT-2.inp -17.13993271169252 OK ( 2.38 sec) H2O-OT-3.inp -17.14010565296122 OK ( 7.58 sec) H2O-OT-4.inp -17.13983663796184 OK ( 1.44 sec) H2O-OT-5.inp -17.14028120016574 OK ( 0.79 sec) H2O-OT-6.inp -17.14023441038940 OK ( 4.31 sec) H2-1.inp -0.81434928939889 OK ( 2.32 sec) H2-2.inp -0.80551808334122 OK ( 1.60 sec) H2-3.inp -0.81893458480540 OK ( 2.36 sec) Ar-14.inp -20.95260103651541 OK ( 0.50 sec) Ar-15.inp -20.94915328744441 OK ( 0.81 sec) Ar-16.inp -20.95260103651541 OK ( 0.54 sec) Ar-17.inp -20.94915310647809 OK ( 0.62 sec) Ar-18.inp -20.95260103651541 OK ( 0.56 sec) Ar-19.inp -20.94915329488925 OK ( 0.69 sec) Ar-20.inp -20.95260103651541 OK ( 0.54 sec) Ar-21.inp -20.94915329581158 OK ( 0.69 sec) H2O-7.inp -16.61131960956055 OK ( 0.71 sec) H2O-8.inp -16.81098263922690 OK ( 2.99 sec) H2O-9.inp -16.81101028393629 OK ( 1.76 sec) H2O-10.inp -16.81101154661030 OK ( 2.19 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 4.36 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 2.92 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 4.21 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 4.05 sec) H2O-OT-ASPC-5.inp -17.13993068768172 OK ( 2.35 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 2.09 sec) H2O-bs_input.inp -17.13993294347305 OK ( 1.96 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 4.87 sec) H2O-broyden-2.inp -17.16049547937292 OK ( 4.98 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 3.80 sec) H2O-magnetic.inp 0.00000000 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-1 (106 of 274) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-2 (121 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.98 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 20.56 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.35 sec) H2O_md_polar.inp 0.635637722131 OK ( 35.99 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.47 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.46 sec) h2o_LRraman_LRI.inp 0.004262547271 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-polar (113 of 274) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-3 (122 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.34 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.07 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.30 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.21 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.06 sec) no-gapw-1.inp 0.239535E+04 OK ( 11.26 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.64 sec) no-gapw-3.inp 0.135134E+05 OK ( 6.10 sec) no-gapw-4.inp 0.329470E+03 OK ( 10.03 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.43 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.42 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.22 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 11.81 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 11.12 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.53 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.88 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.86 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.55 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 2.44 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.89 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.03 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-6 (105 of 274) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hole-funct (123 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kind ch2o_1.inp -22.56644338703029 OK ( 0.97 sec) ch2o_2.inp -22.56644338703029 OK ( 0.95 sec) ch2o_3.inp -59.93603129436887 OK ( 0.99 sec) ch2o_4.inp -59.93603129436887 OK ( 1.00 sec) ch2o_5.inp -22.56644338703029 OK ( 0.97 sec) ch2o_6.inp -59.93603129436887 OK ( 1.08 sec) ch2o_7.inp -22.56644338703029 OK ( 0.99 sec) ch2o_8.inp -22.56644338703029 OK ( 0.98 sec) ch2o_9.inp -22.56644338703029 OK ( 0.92 sec) H2_upf.inp -1.13501862888785 OK ( 13.16 sec) H2O_upf.inp -17.11480670078874 OK ( 20.91 sec) CH2O_upf.inp -22.74199167287080 OK ( 26.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-kind (112 of 274) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/MC/regtest (124 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725412629 OK ( 12.38 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 14.01 sec) Ar_mixed_cuboidal.inp -21.07447022552329 OK ( 27.66 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 26.47 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467314 OK ( 3.39 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 3.40 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 8.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-1 (110 of 274) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-2 (125 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005870 OK ( 14.45 sec) H2_dist_0.9_pao.inp -1.153696829899645 OK ( 16.03 sec) H2_dist_1.2_pao.inp -1.105593015895882 OK ( 12.33 sec) H2_dist_0.9_GP.inp -1.153605590905951 OK ( 1.08 sec) H2_dist_0.9_NN.inp -1.153602373737314 OK ( 3.94 sec) H2_dist_0.9_LAZY.inp -1.153510619359132 OK ( 1.10 sec) H2_GP_pot_checkforces.inp - OK ( 8.01 sec) H2_GP_overlap_checkforces.inp - OK ( 7.11 sec) H2_GP_r12_checkforces.inp - OK ( 7.87 sec) H2_LAZY_checkforces.inp - OK ( 7.98 sec) H2_NN_r12_checkforces.inp - OK ( 9.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-4 (111 of 274) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-bs (126 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 22.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sccs-2 (121 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-filtermat (127 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257587 OK ( 5.28 sec) ZrF2-PM6.inp -986.05934590962545 OK ( 2.03 sec) Hg_cat.inp -17.60873200000000 OK ( 0.41 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.09 sec) Fe2.inp -841.18110698087821 OK ( 0.69 sec) FeC.inp -545.05816363206497 OK ( 0.56 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.69 sec) FeH_7cat.inp -144.32569270051388 OK ( 0.46 sec) FeH_8cat.inp -46.77363824958209 OK ( 0.61 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.07 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342898 OK ( 5.02 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257587 OK ( 5.05 sec) CH3Cl2.inp -675.24590158166939 OK ( 3.20 sec) c2h5cl.inp -567.95662868872773 OK ( 27.58 sec) sio2.inp -655.26147156431966 OK ( 8.84 sec) stp1.inp -1789.84713338782717 OK ( 0.45 sec) stp2.inp -1866.80999960499162 OK ( 0.58 sec) stp3.inp -1830.57737362865964 OK ( 0.52 sec) stp4.inp -1855.59205973407757 OK ( 0.49 sec) stp6.inp -1789.84713338782717 OK ( 0.42 sec) scan_zn_1w_cp2k.inp -282.31129947389235 OK ( 5.22 sec) zn_1w_debug.inp -329.29454943706003 OK ( 26.51 sec) H2O-32.inp -10178.11028409525898 OK ( 9.19 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.82 sec) 2h2o_disp1.inp -649.05174548613320 OK ( 0.34 sec) 2h2o_disp2.inp -649.05174548613320 OK ( 0.35 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-2-2 (108 of 274) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-4 (128 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 11.69 sec) CH3_GPW.inp -7.299545357478569 OK ( 19.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-3 (120 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-7 (129 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414043 OK ( 1.19 sec) H2O-gapw-all.inp -75.88129901177528 OK ( 1.57 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.68 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.78 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.66 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 2.49 sec) H2S-gapw.inp -11.26886317831747 OK ( 1.07 sec) HF_gapw_all_LB.inp -98.78814781393027 OK ( 1.94 sec) OF_gapw_all_lsd_LB.inp -174.10093735008505 OK ( 4.02 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.90 sec) He2-all.inp -5.00398521082517 OK ( 1.28 sec) He2-all-md.inp -5.02915069972231 OK ( 5.42 sec) H2O-gapw-gth-pvh.inp -17.16034506414043 OK ( 1.37 sec) H2O-gapw-all_noortho.inp -75.88145710711731 OK ( 2.28 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.86 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.09 sec) Be_GAPW.inp -14.78558413889508 OK ( 1.01 sec) Na_atom.inp -154.80563563674167 OK ( 16.44 sec) h2o_dist.inp -17.10541211310300 OK ( 3.69 sec) H2S-gapw-gop.inp -11.25667348799396 OK ( 2.83 sec) H2S-gapw-ot.inp -11.03318649928881 OK ( 1.23 sec) H2S-gapw-gop-ot.inp -11.25777225805316 OK ( 3.29 sec) xrd.inp - OK ( 2.24 sec) HF_gapw_TPSS.inp -100.48684877591842 OK ( 77.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw (104 of 274) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-pol (130 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.04 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.50 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.94 sec) arginine.inp 0.109450724370E+00 OK ( 0.68 sec) arginine0.inp 0.115267385339E+00 OK ( 0.52 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.49 sec) water_reord.inp 0.183700943310E-02 OK ( 1.74 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.69 sec) liquid.inp -0.857747949868E+02 OK ( 1.96 sec) wat125.inp -0.201482786158E+01 OK ( 0.73 sec) wat125_Tanneal.inp 125.766658 OK ( 0.63 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.66 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.85 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.28 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.27 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.64 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.21 sec) acn-2.inp - OK ( 1.30 sec) H2OFe-5_75-2.inp - OK ( 0.63 sec) I3.inp 0.130398739829E+02 OK ( 0.31 sec) water_tip4p.inp -0.111390529409E-01 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-5 (114 of 274) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-6 (131 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-1 CO.inp -110.24233125201205 OK ( 0.94 sec) CO_xastphh.inp -100.25171072116298 OK ( 1.90 sec) CO_xastphh_r.inp -90.51322995242204 OK ( 3.83 sec) CO_xastpfh.inp -79.09997117400047 OK ( 5.06 sec) CH3SH_xastpfh_overlap.inp -430.51912534155122 OK ( 33.27 sec) CH3SH_xastpfh_list.inp -430.51907934798209 OK ( 9.99 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 12.85 sec) c8_pmix_gapw_all_xashh.inp -297.77088288740305 OK ( 10.33 sec) c8_broy_gapw_all.inp -303.76231051467499 OK ( 2.83 sec) c8_broy_gapw_all_xashh.inp -296.95066303780038 OK ( 24.95 sec) CO_xastpfh_gsot.inp -79.09997113686364 OK ( 7.30 sec) CO_xastpflex.inp -104.77564814878252 OK ( 21.38 sec) CO_xastpflex_c0.3l0.7.inp -96.35054951249374 OK ( 3.05 sec) CO_xastpflex_c0.3.inp -96.24333752598079 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-1 (109 of 274) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-2 (132 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.83 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.74 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.17 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.32 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 4.88 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.66 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 5.29 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.57 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.13 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.43 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.71 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.22 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.71 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.53 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 18.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-1 (115 of 274) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-2-1 (133 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851059 OK ( 4.64 sec) almo-guess.inp -137.653042892989532 OK ( 10.67 sec) almo-scf.inp -137.652214083398292 OK ( 11.59 sec) almo-d.inp -85.963944792955601 OK ( 24.63 sec) almo-fullx.inp -137.653899517159886 OK ( 5.81 sec) almo-fullx-then-scf.inp -137.653043387279240 OK ( 8.86 sec) almo-then-wannier.inp -137.653091045566271 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-1 (117 of 274) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-2 (134 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 0.63 sec) N3-2.inp -29.65932125325124 OK ( 3.04 sec) N3-3.inp -29.49104040732022 OK ( 3.41 sec) N3-4.inp -29.21393266857337 OK ( 3.40 sec) N3-5.inp -29.50636857423268 OK ( 6.74 sec) N3-6.inp -29.47155900812080 OK ( 3.58 sec) N3-7.inp -29.34245996467178 OK ( 4.48 sec) N3-8.inp -27.49588880550193 OK ( 3.17 sec) N3-9.inp -29.51855227435437 OK ( 2.83 sec) N3-10.inp -29.76885496566045 OK ( 1.88 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.98 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 1.25 sec) H-1.inp -0.48747822927140 OK ( 0.61 sec) H-2.inp -0.48747588716604 OK ( 0.46 sec) H2O-1.inp -15.42239209735920 OK ( 0.49 sec) H2O.inp -17.16150637179246 OK ( 2.31 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.98 sec) H2O-dist-2.inp -34.28553811389267 OK ( 1.02 sec) H2O-dist-3.inp -34.28553811389266 OK ( 1.01 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.98 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.48 sec) H2_trip.inp -0.71619563505473 OK ( 1.26 sec) C-sic-1.inp -5.25260234791276 OK ( 2.73 sec) C-sic-2.inp -5.28420620593519 OK ( 1.75 sec) C_ot.inp -5.33746454516257 OK ( 0.82 sec) C_fermi.inp -5.34109284627951 OK ( 0.76 sec) Al_fermi.inp -8.17296838715154 OK ( 2.96 sec) H2O-plan-2.inp - OK ( 2.63 sec) H2O-plan-3.inp - OK ( 3.27 sec) H2O-broy.inp -15.92280592863550 OK ( 1.08 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-2 (116 of 274) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sparsity (135 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 7.20 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832585 OK ( 8.23 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 1.72 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 1.52 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.60 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730186 OK ( 3.12 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 1.39 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835360 OK ( 7.77 sec) CH_GV09_1.0.inp -4.43307760725254 OK ( 12.59 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 15.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hole-funct (123 of 274) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-2 (136 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641285321 OK ( 10.12 sec) Si_bulk8-2.inp -31.297821641285321 OK ( 9.89 sec) Si_bulk8-3.inp -31.297821641292717 OK ( 10.18 sec) Si_bulk8-4.inp -31.297821641281583 OK ( 10.32 sec) Si_bulk8-5.inp -31.297821640295041 OK ( 10.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-filtermat (127 of 274) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-2 (137 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833874183 OK ( 12.41 sec) cu2cl6_m3_std.inp -169.43148332473501 OK ( 12.45 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851668 OK ( 12.88 sec) cu2cl6_m3_clp6cud9.inp -183.76051965976012 OK ( 12.62 sec) o2.inp -31.67129696553517 OK ( 16.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-bs (126 of 274) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest (138 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668937197 OK ( 12.61 sec) Al2O3.inp -202.455703790501957 OK ( 5.23 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.39 sec) Co_complex.inp -134.129933982501825 OK ( 3.15 sec) N3_rp_md.inp -270.165560049583632 OK ( 23.72 sec) N3_dp_md.inp -270.165693708853723 OK ( 24.28 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 24.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-4 (119 of 274) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-1 (139 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400315 OK ( 4.74 sec) si8_broy_kry.inp -31.06534449800805 OK ( 7.82 sec) si8_broy_kry_r.inp -31.06537126808140 OK ( 19.21 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 6.32 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 6.86 sec) si8_broy_lsd.inp -31.14863007679915 OK ( 7.51 sec) md-01.inp -0.116386167908E+01 OK ( 9.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-7 (129 of 274) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-dm (140 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508739 OK ( 7.13 sec) H2O_DSD-BLYP.inp -76.311305833143123 OK ( 7.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-2 (137 of 274) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-md-extrap (141 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.33 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.90 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.99 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.72 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.51 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.92 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 4.05 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.35 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 8.13 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.96 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.53 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 3.60 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 2.66 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 2.44 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.60 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 2.71 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 3.58 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 5.38 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.35 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.57 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 2.27 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 2.12 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 3.04 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.77 sec) argon_atprop.inp -0.211229963864E+00 OK ( 4.04 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.48 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 8.74 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-4 (118 of 274) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-3 (142 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.88 sec) MC_QS_restart.inp -51.34909000 OK ( 3.58 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.75 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 4.25 sec) GEMC_swap_box1.inp 0.55872200 OK ( 7.22 sec) canonical.inp 0.55333815 OK ( 0.26 sec) canonical_bias.inp 0.38566238 OK ( 0.89 sec) virial.inp -.723498E+03 OK ( 1.27 sec) hmc.inp -2.49775342 OK ( 24.30 sec) MC_QS_cluster.inp -123.50714373283492 OK ( 60.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/MC/regtest (124 of 274) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-3 (143 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.19 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 26.53 sec) deca_cg.inp -0.710872118265618 OK ( 0.65 sec) deca_sc.inp -0.252779471272457 OK ( 1.17 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.12 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.22 sec) nacl_cg.inp -160.303854183954797 OK ( 3.52 sec) nacl_sc.inp -160.303854183864075 OK ( 6.82 sec) quartz_cg.inp 0.110910625643E+02 OK ( 20.07 sec) quartz_sc.inp 0.110910625668E+02 OK ( 19.20 sec) flibe.inp -0.117512040363E+01 OK ( 0.36 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 ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-pol (130 of 274) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-2 (144 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 14.22 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 16.02 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 16.96 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 2.93 sec) Ar_neumann.inp -21.07453252008567 OK ( 29.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-1-2 (132 of 274) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-epr-1 (145 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587667 OK ( 2.33 sec) Ar-ref-2.inp -42.09263109461516 OK ( 2.91 sec) Ar-ref-3.inp -42.11488990470016 OK ( 11.29 sec) Ar-ref-4.inp -42.28547136845755 OK ( 14.43 sec) Ar-ref-5.inp -42.11488990470014 OK ( 5.50 sec) Ar-ref-6.inp -42.28547136845752 OK ( 6.35 sec) Ar-ref-7.inp -42.28547136845752 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sparsity (135 of 274) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-4 (146 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.69 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 4.88 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.22 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 13.50 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.76 sec) c2h2_list-1.inp 0.287950E+03 OK ( 6.68 sec) no_list-1.inp 0.105739E+04 OK ( 11.87 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 10.07 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 13.71 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 6.92 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 3.40 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.72 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 13.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-4 (128 of 274) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-3 (147 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320637 OK ( 7.09 sec) CH3_B2PLYP_allelec.inp -39.834792818663523 OK ( 17.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-3 (142 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-3 (148 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.88 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.98 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.71 sec) H2_curvy-1.inp -27.808687287777055 OK ( 2.68 sec) H2_curvy-2.inp -27.808687287777055 OK ( 6.90 sec) H2_curvy-3.inp -27.808687287777055 OK ( 2.76 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.24 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 12.53 sec) H2O-dft-ecube.inp -51.496123149381404 OK ( 8.88 sec) H2O-dipole.inp 0.48621123 OK ( 6.26 sec) H2O-restart-write.inp -51.496123149381404 OK ( 6.00 sec) H2O-restart-read.inp -51.496123418414129 OK ( 2.70 sec) H2O-restart-read-curvy.inp -51.496124073690822 OK ( 3.76 sec) H2O-curvy-prop.inp -17.163926787927796 OK ( 7.26 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.82 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.86 sec) ch4_DIIS-TRS4.inp -7.995026750654224 OK ( 1.15 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 2.02 sec) C_TRS4.inp -5.308663238230984 OK ( 44.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-3 (122 of 274) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-excl-R (149 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.07 sec) O2.inp -23.350344185743420 OK ( 5.48 sec) H2O-3.inp -23.374149178307519 OK ( 19.04 sec) N3-rp_colvar.inp -270.215634431175090 OK ( 21.87 sec) Periclase.inp -44.998481897029023 OK ( 7.08 sec) Periclase_2.inp -42.823082184517261 OK ( 14.83 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 6.70 sec) LM-KSDO.inp -5270.28169316256208 OK ( 10.25 sec) LM-KSDO-D.inp -5270.37710158087339 OK ( 16.04 sec) SiO2.inp -2190.75485592492396 OK ( 20.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-2 (125 of 274) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-3 (150 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287958 OK ( 9.83 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 11.92 sec) CH3-BP-CAUCHY.inp -7.36936246287959 OK ( 10.51 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 12.24 sec) CH4-BP-MO_DIAG.inp -8.07859057522781 OK ( 6.48 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522781 OK ( 6.06 sec) CH4-BP-NONE.inp -8.07630758920469 OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-2 (136 of 274) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-excl-G (151 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.65 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.78 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.34 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.59 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.25 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 2.17 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 1.05 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 8.62 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.53 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.40 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.22 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.60 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.44 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.59 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.87 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.75 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.84 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.89 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.78 sec) cubane_15.inp 0.1143720633 OK ( 0.96 sec) cubane_0.inp 0.1143720633 OK ( 0.96 sec) cf_genpot_debug.inp - OK ( 0.54 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.92 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.84 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.63 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.22 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.23 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.24 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.74 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.73 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.63 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.59 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-6 (131 of 274) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-2 (152 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523563 OK ( 12.11 sec) CH3-BP-NONE_DM.inp -7.36784986947955 OK ( 11.14 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 12.16 sec) CH4-BP-NONE_DM.inp -8.07630758920488 OK ( 6.12 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 7.67 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825148 OK ( 5.96 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-dm (140 of 274) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lrigpw (153 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041127 OK ( 2.19 sec) H2-big-2.inp -27.808422055528247 OK ( 2.08 sec) H2-big-3.inp -27.808586398678823 OK ( 2.21 sec) H2-big-4.inp -27.808505168773852 OK ( 2.16 sec) H2-big-5.inp -18.233645147453633 OK ( 1.03 sec) H2-big-6.inp -18.233645147453633 OK ( 0.80 sec) H2-big-7.inp -27.808422055041135 OK ( 3.73 sec) H2-big-8.inp -27.808422055041127 OK ( 4.07 sec) H2-big-9.inp -27.808395635731458 OK ( 1.92 sec) H2-big-10.inp -27.861568908500224 OK ( 8.16 sec) H2-big-11.inp -27.861591654851836 OK ( 15.92 sec) H2-big-12.inp -27.808422055041127 OK ( 2.13 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.17 sec) H2-big-nimages.inp -27.808422055041135 OK ( 2.20 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.75 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 2.53 sec) H2O-32-dftb-ls-3.inp -65.156508566365289 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-1 (139 of 274) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lrigpw-2 (154 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.73 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.46 sec) dftd3_t6.inp -84.2986351038 OK ( 6.65 sec) dftd3_t7.inp -84.2986244998 OK ( 7.46 sec) dftd3_t8.inp -0.00115782786021 OK ( 11.36 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.96 sec) dftd3_t10.inp -0.00117296325816 OK ( 4.07 sec) dftd3_t11.inp -84.2986400085 OK ( 7.27 sec) dftd3_t12.inp -0.00117296325816 OK ( 4.04 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.97 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.97 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.07 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 4.06 sec) argon-vdW-DF1.inp -85.04054534692069 OK ( 1.89 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 1.95 sec) argon-vdW-DF-cx.inp -84.54205188165716 OK ( 2.03 sec) argon-vdW-DF1-C09.inp -84.50117957603226 OK ( 1.99 sec) argon-vdW-DF-optB88.inp -84.83650261177328 OK ( 4.01 sec) argon-vdW-DF-optPBE.inp -84.83934531955798 OK ( 4.14 sec) argon-vdW-DF2-b86r.inp -84.62927314675831 OK ( 2.01 sec) argon-vdW-DF-cx0p.inp -42.30332492815187 OK ( 10.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-2 (134 of 274) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-3 (155 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 2.52 sec) extrap-2.inp -34.29743946996329 OK ( 3.06 sec) extrap-3.inp -34.29743946992826 OK ( 2.84 sec) extrap-4.inp -23.96820620700136 OK ( 3.11 sec) extrap-5.inp -34.29743946992826 OK ( 2.83 sec) extrap-6.inp -34.29743970376204 OK ( 2.79 sec) extrap-7.inp -24.76638357918696 OK ( 3.12 sec) extrap-8.inp -34.29743792263582 OK ( 2.29 sec) extrap-9.inp -34.29743942804505 OK ( 3.16 sec) extrap-10.inp -34.29743946992826 OK ( 2.70 sec) extrap-1-far.inp -34.03789069166128 OK ( 2.49 sec) extrap-2-far.inp -34.03789067208656 OK ( 2.47 sec) extrap-3-far.inp -34.03789067213825 OK ( 2.70 sec) extrap-4-far.inp -34.03789067210303 OK ( 2.55 sec) extrap-5-far.inp -34.03789067213825 OK ( 2.53 sec) extrap-6-far.inp -34.03789055570316 OK ( 2.60 sec) extrap-7-far.inp -34.03789064672531 OK ( 2.99 sec) extrap-8-far.inp -34.03789067213741 OK ( 2.40 sec) extrap-9-far.inp -34.03789088339506 OK ( 3.07 sec) extrap-10-far.inp -34.03789067213825 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-md-extrap (141 of 274) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-3 (156 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.21 sec) c2h4.inp -311.78373390456755 OK ( 0.23 sec) ch2o.inp -475.58698781898636 OK ( 0.31 sec) ch4.inp -180.05471494670979 OK ( 0.19 sec) ch4-restart.inp -180.05471494670982 OK ( 0.11 sec) h2o.inp -348.56201315272006 OK ( 0.67 sec) h2o_lsd.inp -348.56201315083581 OK ( 1.01 sec) h2op.inp -325.35457974557698 OK ( 0.31 sec) hcn.inp -346.49686119222838 OK ( 0.17 sec) hf.inp -499.98506659307861 OK ( 0.75 sec) nh4.inp -256.98965446201584 OK ( 0.44 sec) st.inp -2068.33296097918947 OK ( 1.74 sec) ch4-ot.inp -180.05385433112980 OK ( 0.82 sec) h2o_lsd-ot.inp -348.56201309940332 OK ( 14.53 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509818 OK ( 1.04 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.88 sec) hf_z.inp -499.28113628477752 OK ( 0.85 sec) h2o_meta.inp -0.127588615393E+02 OK ( 8.70 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.23 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.75 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.80 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.61 sec) md.inp -233.396761017515473 OK ( 5.11 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 1.10 sec) hcl.inp -279.22122951626670 OK ( 12.96 sec) hcl_ot.inp -279.22471953351436 OK ( 37.26 sec) hcl_z.inp -279.21403016786422 OK ( 10.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-2-1 (133 of 274) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw-cubic (157 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 53.47 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041630 OK ( 22.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ps-implicit-2-3 (143 of 274) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-1 (158 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223308 OK ( 9.30 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401879 OK ( 4.15 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312702 OK ( 4.05 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702226 OK ( 12.62 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245478180 OK ( 3.50 sec) Li-hybrid-MCY3.inp -7.46323602712957 OK ( 15.70 sec) Ne-hybrid-MCY3.inp -128.86159937473840 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-3 (148 of 274) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-4 (159 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 7.51 sec) H2O-meta.inp -17.16168353866057 OK ( 7.45 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 3.52 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 2.16 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 4.86 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 5.06 sec) H2O-tpss.inp -34.47564039700950 OK ( 2.71 sec) H2O-tpss_new.inp -34.47564039700950 OK ( 2.57 sec) farming.inp - OK ( 7.05 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 7.96 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.43 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-2 (144 of 274) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-3 (160 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137043 OK ( 1.06 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 0.92 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.40 sec) C4H10-qmmm-gauss-3.inp -16.28646466174784 OK ( 2.57 sec) C4H10-qmmm-gauss-4.inp -14.20640099562942 OK ( 2.37 sec) C4H10-qmmm-gauss-5.inp -14.20640099562940 OK ( 2.48 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 2.56 sec) C4H10-qmmm-gauss-7.inp -14.93841856836997 OK ( 2.36 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.29 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 1.53 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.89 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 3.03 sec) sio2-qmmm-gauss-1.inp -487.25602648630144 OK ( 3.10 sec) sio2-qmmm-gauss-2.inp -487.31898448582211 OK ( 2.94 sec) sio2-qmmm-gauss-3.inp -488.02714102063817 OK ( 1.69 sec) constr.inp -28.2314151411 OK ( 5.75 sec) C4H10-qmmm-gauss-12.inp -14.20640099562938 OK ( 2.48 sec) constr_hb_mm.inp -30.72831524249530 OK ( 4.03 sec) constr_hb_qm.inp -30.55019251858207 OK ( 4.16 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-3 (150 of 274) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-4 (161 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 16.54 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 23.24 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 21.12 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 16.05 sec) H2Om.inp -75.90112324269238 OK ( 12.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-epr-1 (145 of 274) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST (162 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.21 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.45 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.24 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.54 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.40 sec) al2o3.inp -0.281494799779E+03 OK ( 0.89 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.82 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.65 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.71 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.82 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.94 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.43 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.51 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.54 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.67 sec) NaCl.inp -0.754271873807E+02 OK ( 0.90 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.70 sec) water_2_TS.inp -0.0007023080 OK ( 6.71 sec) water_2_TS_CG.inp -0.0034700359 OK ( 15.33 sec) argon.inp -0.0001787063 OK ( 2.77 sec) 2d_pot.inp -0.3565466437 OK ( 0.12 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.83 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.85 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.14 sec) agpt.inp -0.292077327941E+01 OK ( 1.70 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.28 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.08 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.08 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-3 (147 of 274) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST/libvori (163 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346228458676 OK ( 14.51 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-double-hybrid-1 (158 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST/libbqb (164 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.20 sec) c2h4.inp -311.78373390456755 OK ( 0.19 sec) ch2o.inp -475.58698781898715 OK ( 0.33 sec) ch4.inp -180.05471494670979 OK ( 0.18 sec) ch4-restart.inp -180.05471494670982 OK ( 0.11 sec) h2o.inp -348.56201315272017 OK ( 0.75 sec) h2o_lsd.inp -348.56201315083564 OK ( 1.18 sec) h2op.inp -325.35457974557698 OK ( 0.32 sec) hcn.inp -346.49686119222838 OK ( 0.21 sec) hf.inp -499.98506659307861 OK ( 0.77 sec) nh4.inp -256.98965446201584 OK ( 0.46 sec) st.inp -2068.33296098783285 OK ( 1.84 sec) ch4-ot.inp -180.05385433112980 OK ( 0.76 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 15.09 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509909 OK ( 1.13 sec) NO2-ROKS.inp -746.41195754911655 OK ( 1.02 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.20 sec) h2op_2.inp -329.25843416946026 OK ( 3.21 sec) h2po4.inp -2630.34613336806115 OK ( 8.87 sec) geom.inp -5484.98115383713321 OK ( 11.80 sec) b2h6_pm6.inp -191.26932146375430 OK ( 0.66 sec) ch2o_pm6.inp -440.23051289700828 OK ( 0.70 sec) hcn_pm6.inp -314.52868313880714 OK ( 0.57 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.97 sec) hcl.inp -277.98253318495534 OK ( 0.23 sec) brcl.inp -421.70439235613458 OK ( 0.26 sec) sih_x.inp -96.26092844300447 OK ( 0.25 sec) sih_y.inp -96.26092844300443 OK ( 0.23 sec) tio.inp -349.24954119989434 OK ( 0.49 sec) tio_noheader.inp -349.24954119989434 OK ( 0.29 sec) H2O-MNDO-si.inp -351.41062850810073 OK ( 0.20 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.17 sec) h2o_gks.inp -312.50238362395930 OK ( 0.17 sec) h2o_gks_p.inp -312.50255232278221 OK ( 3.32 sec) h2o_gks_e.inp -312.28506268669690 OK ( 3.08 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.96 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.99 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.94 sec) dimer_atprop.inp -697.08211512093544 OK ( 3.02 sec) h2o_vib.inp 1922.908914 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest (138 of 274) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-5-vib (165 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.61 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.49 sec) nh3-meta-ref.inp - OK ( 0.86 sec) nh3-meta-ref2.inp - OK ( 0.28 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.51 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.67 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.60 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.77 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.54 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.61 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.19 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.21 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.52 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.51 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.48 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.45 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.20 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.48 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.44 sec) loop.inp -0.110975214201E+01 OK ( 0.70 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.39 sec) cyhex.inp 0.334467445119E-01 OK ( 0.65 sec) cycbut.inp 0.146699955633E+00 OK ( 0.53 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.27 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.26 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.26 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.27 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.26 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.26 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.30 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.21 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.40 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.43 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.12 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.56 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.40 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.41 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.56 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.54 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.38 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.34 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.53 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.53 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.57 sec) nh3-meta-walks_2r.inp 0.146633526496E-01 OK ( 1.41 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.38 sec) lewis.inp -25.423499443424980 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-4 (146 of 274) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-stress (166 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463679 OK ( 18.67 sec) H2O_ADMM_MP2.inp -17.098151921327499 OK ( 16.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-4 (159 of 274) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-1 (167 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.40 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 ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.06 sec) F_1.inp -24.171954774816 OK ( 0.17 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 ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.10 sec) U.inp -25598.253318868767 OK ( 9.50 sec) Ru.inp -15.9518066199 OK ( 3.79 sec) Ru_basis.inp -15.951806619855 OK ( 0.11 sec) Ru_conf.inp -15.9897774741 OK ( 6.89 sec) atom_1.inp -0.462506882641 OK ( 0.10 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.12 sec) atom_5.inp -0.462506882641 OK ( 0.12 sec) atom_c1.inp -0.460470116001 OK ( 0.08 sec) atom_c2.inp -0.348633649362 OK ( 0.08 sec) atom_c3.inp -0.460470116001 OK ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.06 sec) atom_c5.inp -0.460470116001 OK ( 0.07 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.06 sec) slater_2.inp -24.243036046114 OK ( 0.48 sec) slater_3.inp -2.838751324071 OK ( 0.05 sec) slater_4.inp 8.063992740899 OK ( 0.09 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0619964967 OK ( 0.28 sec) slater_7.inp -2.8616551305 OK ( 2.85 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.44 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751076 OK ( 4.34 sec) C.inp -37.799871796427 OK ( 0.34 sec) C_ADMM.inp -37.758721798836 OK ( 0.33 sec) C_tpss.inp -37.801438870459 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-2 (152 of 274) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-4 (168 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 3.28 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 4.26 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 4.80 sec) HeH-mixed-cdft-1.inp 509.054275708930 OK ( 1.04 sec) HeH-mixed-cdft-2.inp 509.054275708930 OK ( 1.08 sec) HeH-mixed-cdft-3.inp 544.950180202768 OK ( 1.10 sec) HeH-mixed-cdft-11.inp 616.641603574465 OK ( 1.06 sec) HeH-mixed-cdft-4.inp -2.432588089626565 OK ( 1.41 sec) HeH-mixed-cdft-5.inp -2.432588089626565 OK ( 1.38 sec) HeH-mixed-cdft-6.inp -2.438344396867033 OK ( 4.51 sec) HeH-mixed-cdft-7.inp -2.438344396867033 OK ( 4.43 sec) HeH-mixed-cdft-12.inp -2.84548287253447 OK ( 1.07 sec) HeH-mixed-cdft-8.inp 509.054275708930 OK ( 1.32 sec) HeH-mixed-cdft-9.inp -2.432588089626563 OK ( 1.72 sec) HeH-mixed-cdft-10.inp -2.438344396867026 OK ( 6.05 sec) HeH-mixed-cdft-13.inp -2.84548287253447 OK ( 1.33 sec) HeH-mixed-cdft-14.inp -2.432588089626564 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-3 (156 of 274) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-2 (169 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.23 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.23 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 ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.20 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.24 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-excl-R (149 of 274) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-3 (170 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 6.88 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522781 OK ( 6.21 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 7.25 sec) CH4-BP-CAUCHY.inp -8.07859057522781 OK ( 6.31 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 7.18 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 8.10 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342031 OK ( 8.06 sec) admm_dbcsr_thread_dist.inp -217.92580754870022 OK ( 16.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-3 (155 of 274) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-5 (171 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.21 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.23 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.24 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-excl-G (151 of 274) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-laplace-mp2 (172 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283653 OK ( 14.81 sec) H2_tz2p_lri_diag.inp -1.05776908391298 OK ( 4.30 sec) H2_tz2p_lri_ot.inp -1.10263848158040 OK ( 4.25 sec) O2_opt_lribas.inp 0.0001055025 OK ( 5.62 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 5.34 sec) O2_debug_ints.inp - OK ( 4.97 sec) H2O_lri_stress.inp -17.14960221355951 OK ( 5.28 sec) H2O_lri_inv_autoselect.inp -17.14529622380572 OK ( 2.49 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 4.01 sec) H2O_lri_molopt.inp -17.16068955228933 OK ( 17.28 sec) H2O_lri_ppl.inp 0.00096169 OK ( 14.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lrigpw (153 of 274) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pexsi (173 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST/libbqb test_01.inp - OK ( 48.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST/libbqb (164 of 274) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-1 (174 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST/libvori test_01.inp - OK ( 20.08 sec) test_02.inp - OK ( 32.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST/libvori (163 of 274) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rpa-cubic-scaling (175 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664175 OK ( 3.09 sec) c8_broy.inp -43.77621008751750 OK ( 2.15 sec) c8_broy_gop.inp -44.22132785401246 OK ( 4.47 sec) c8_broy_gapw.inp -41.31719460954731 OK ( 5.81 sec) c8_broy_gapw_gop.inp -41.82739236901089 OK ( 12.70 sec) Ne_nlcc_md.inp -70.15254024270344 OK ( 9.36 sec) c8_broy_elpa.inp -43.77621008751750 OK ( 2.18 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 9.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-4 (161 of 274) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-3 (176 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679342E+00 OK ( 16.46 sec) ch3.inp 2.83902802187E+01 OK ( 10.16 sec) ch4-admm.inp -7.10695196466E+00 OK ( 13.61 sec) h2o.inp 1.26297506350E+01 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-stress (166 of 274) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-2 (177 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599901998045 OK ( 16.08 sec) 2H2O_dpa_2.inp -34.38595015178377 OK ( 16.48 sec) 2H2O_dpa_3.inp -34.38555809372716 OK ( 17.05 sec) 2H2O_dpa_4.inp -34.32111660916532 OK ( 14.94 sec) 2H2O_dpa_5.inp -34.38555811698363 OK ( 23.88 sec) 2H2O_dpa_6.inp -34.32111643617489 OK ( 23.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lrigpw-2 (154 of 274) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-3 (178 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.33 sec) wat_freq_norot.inp 1736.710173 OK ( 0.32 sec) wat_freq_freeze.inp -37.593284 OK ( 0.26 sec) wat_mode_sel.inp - OK ( 0.27 sec) wat_mode_sel_range.inp - OK ( 0.26 sec) wat_md_vib_init.inp 167.335749 OK ( 0.17 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.77 sec) N3dye_geoopt.inp 0.5616272352 OK ( 32.47 sec) N3dye_vib_bfgs.inp 1503.832794 OK ( 5.42 sec) N3dye_vib_bfgs2.inp 1721.151819 OK ( 2.19 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.17 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.98 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.52 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.92 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-5-vib (165 of 274) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-2 (179 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483267 OK ( 11.30 sec) RI_laplace_MP2_CH3.inp -7.261764758835888 OK ( 13.43 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494380 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-laplace-mp2 (172 of 274) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-3 (180 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.11 sec) c_27_CdSb.inp - OK ( 0.09 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.12 sec) c_27_CrB.inp - OK ( 0.09 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.11 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.10 sec) c_27_FeS2.inp - OK ( 0.10 sec) c_27_Ga3Pt5.inp - OK ( 0.11 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.08 sec) c_27_HgCl2.inp - OK ( 0.10 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.09 sec) c_27_MgB2C2.inp - OK ( 0.22 sec) c_27_MgB4.inp - OK ( 0.15 sec) c_27_MnP.inp - OK ( 0.11 sec) c_27_MoPt2.inp - OK ( 0.11 sec) c_27_PbCl2.inp - OK ( 0.11 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.08 sec) c_27_Sb2O3.inp - OK ( 0.13 sec) c_27_Sb2S3.inp - OK ( 0.12 sec) c_27_sGa.inp - OK ( 0.06 sec) c_27_SnS.inp - OK ( 0.11 sec) c_27_SSi2.inp - OK ( 0.10 sec) c_27_TiO2.inp - OK ( 0.19 sec) c_27_TiS2.inp - OK ( 0.09 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.06 sec) c_28_arsenic.inp - OK ( 0.05 sec) c_28_bPo.inp - OK ( 0.10 sec) c_28_CO.inp - OK ( 0.07 sec) c_28_corundum.inp - OK ( 0.13 sec) c_28_CoU.inp - OK ( 0.10 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.12 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.13 sec) c_29_Al12W.inp - OK ( 0.11 sec) c_29_aN2.inp - OK ( 0.07 sec) c_29_BC8.inp - OK ( 0.07 sec) c_29_bixbyite.inp - OK ( 0.24 sec) c_29_SC16.inp - OK ( 0.12 sec) c_29_skutterudite.inp - OK ( 0.15 sec) c_2_aPu.inp - OK ( 0.11 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.07 sec) c_31_aMn.inp - OK ( 0.21 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.11 sec) c_31_Cu5Zn8.inp - OK ( 0.15 sec) c_31_Fe4C.inp - OK ( 0.11 sec) c_31_MgAgAs.inp - OK ( 0.12 sec) c_31_MgSnCu4.inp - OK ( 0.13 sec) c_31_SiF4.inp - OK ( 0.09 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.12 sec) c_32_Ag2O.inp - OK ( 0.14 sec) c_32_aPo.inp - OK ( 0.09 sec) c_32_aReO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-3 (160 of 274) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-15 (181 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST test_01.inp - OK ( 8.00 sec) test_02.inp - OK ( 1.95 sec) test_pw.inp - OK ( 0.36 sec) test_pw_02.inp - OK ( 0.11 sec) test_pw_03.inp - OK ( 0.03 sec) test_pw_04.inp - OK ( 2.58 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 2.09 sec) test_cp_fm_gemm_02.inp - OK ( 1.64 sec) eig.inp - OK ( 0.08 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.24 sec) dbcsr_types.inp - OK ( 0.30 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.48 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.41 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.37 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.36 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.36 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.29 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.29 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.31 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 5.97 sec) test_eri_mme_accuracy.inp - OK ( 2.58 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.81 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.81 sec) test_eri_mme_performance.inp - OK ( 3.97 sec) test_minimax.inp - OK ( 0.88 sec) test_shg_integrals_01.inp - OK ( 4.71 sec) test_shg_integrals_02.inp - OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/LIBTEST (162 of 274) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-2 (182 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287959 OK ( 9.82 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287959 OK ( 9.93 sec) CH3-BP-NONE.inp -7.36784986947954 OK ( 9.83 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 11.73 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702624 OK ( 9.65 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343347904 OK ( 17.24 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 8.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-admm-1 (167 of 274) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-2 (183 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-3 CO.inp -113.27555193628855 OK ( 8.99 sec) CO_xastpxhh.inp -103.60211898340695 OK ( 25.69 sec) CO_xastpval.inp -113.27555193676096 OK ( 1.55 sec) CO_xastpxhh_loclist.inp -89.94440214349679 OK ( 5.05 sec) CO_xes_core1homo0.inp -112.77416154443659 OK ( 11.41 sec) CO_xes_core0.5.inp -103.51266887220292 OK ( 22.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-3 (170 of 274) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-2 (184 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 2.96 sec) HeH-cdft-newton-fd1.inp -2.432124886184917 OK ( 11.09 sec) HeH-cdft-md-newton-1-1.inp -2.438122049427069 OK ( 6.51 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478009 OK ( 8.47 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478009 OK ( 8.29 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301789 OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-3 (176 of 274) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-nonscc (185 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137087002 OK ( 5.86 sec) si8_lsd_broy_wc_list.inp 992.1693045919 OK ( 5.81 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823991 OK ( 5.80 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.53 sec) c8_kerker.inp -44.11857062837822 OK ( 1.24 sec) c8_pmix.inp -43.56688833744318 OK ( 1.31 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-6-3 (180 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-2 (186 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 9.16 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 9.56 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 10.39 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 9.49 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 18.13 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005354329 OK ( 9.78 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644215776 OK ( 9.07 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 24.61 sec) G0W0_OH_PBE.inp 11.80 OK ( 16.39 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.76 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 15.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gw-cubic (157 of 274) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-4 (187 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.07 sec) c_17_rutile.inp - OK ( 0.10 sec) c_17_sCrFe.inp - OK ( 0.24 sec) c_17_SeTl.inp - OK ( 0.09 sec) c_17_Si2U3.inp - OK ( 0.09 sec) c_17_SiU3.inp - OK ( 0.12 sec) c_17_TCC.inp - OK ( 0.14 sec) c_17_ThH2.inp - OK ( 0.10 sec) c_17_V4Zn5.inp - OK ( 0.13 sec) c_17_zircon.inp - OK ( 0.14 sec) c_1_AsKSe2.inp - OK ( 0.12 sec) c_1_FeS2.inp - OK ( 0.10 sec) c_21_bainite.inp - OK ( 0.10 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.12 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.16 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.10 sec) c_22_moissanite4.inp - OK ( 0.10 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.10 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.15 sec) c_24_aLa.inp - OK ( 0.09 sec) c_24_AlB4Mg.inp - OK ( 0.11 sec) c_24_AlCCr2.inp - OK ( 0.11 sec) c_24_AlN3Ti4.inp - OK ( 0.18 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.09 sec) c_24_CaCu5.inp - OK ( 0.09 sec) c_24_CaIn2.inp - OK ( 0.06 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.07 sec) c_24_Ctb.inp - OK ( 0.10 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.10 sec) c_24_InNi2.inp - OK ( 0.12 sec) c_24_lavesC14.inp - OK ( 0.13 sec) c_24_lavesC36.inp - OK ( 0.16 sec) c_24_Li3N.inp - OK ( 0.10 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.13 sec) c_24_MoS2.inp - OK ( 0.12 sec) c_24_Na3As.inp - OK ( 0.11 sec) c_24_Ni3Sn.inp - OK ( 0.10 sec) c_24_NiAs.inp - OK ( 0.12 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.13 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.09 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.13 sec) c_27_aIrV.inp - OK ( 0.12 sec) c_27_aNp.inp - OK ( 0.08 sec) c_27_aS.inp - OK ( 0.17 sec) c_27_aU.inp - OK ( 0.07 sec) c_27_bP.inp - OK ( 0.08 sec) c_27_C3Cr7.inp - OK ( 0.29 sec) c_27_CaCl2.inp - OK ( 0.07 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-2 (169 of 274) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-5 (188 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.33 sec) c_32_B6Cu.inp - OK ( 0.10 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.11 sec) c_32_bcristobalite.inp - OK ( 0.22 sec) c_32_Ca33Ge.inp - OK ( 0.22 sec) c_32_Ca7Ge.inp - OK ( 0.33 sec) c_32_causterite.inp - OK ( 0.22 sec) c_32_cferrite.inp - OK ( 0.76 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.14 sec) c_32_CsCl.inp - OK ( 0.10 sec) c_32_Cu2Mg.inp - OK ( 0.24 sec) c_32_Cu3Au.inp - OK ( 0.11 sec) c_32_diamond.inp - OK ( 0.16 sec) c_32_F3W3C.inp - OK ( 0.38 sec) c_32_fcc.inp - OK ( 0.19 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.26 sec) c_32_Ga4Ni3.inp - OK ( 0.35 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.45 sec) c_32_hferrite16.inp - OK ( 0.18 sec) c_32_hferrite54.inp - OK ( 0.27 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.27 sec) c_32_NbO.inp - OK ( 0.09 sec) c_32_NiTi2.inp - OK ( 0.31 sec) c_32_Pt3O4.inp - OK ( 0.15 sec) c_32_Sb2Tl7.inp - OK ( 0.21 sec) c_32_Si34.inp - OK ( 0.34 sec) c_32_Si46.inp - OK ( 0.32 sec) c_32_spinel.inp - OK ( 0.32 sec) c_32_UB12.inp - OK ( 0.29 sec) c_3_Te.inp - OK ( 0.08 sec) c_4_PbZrO3.inp - OK ( 0.10 sec) c_5_AgAuTe4.inp - OK ( 0.10 sec) c_5_AlCl3.inp - OK ( 0.10 sec) c_5_AsCu3S4.inp - OK ( 0.12 sec) c_5_aSe.inp - OK ( 0.19 sec) c_5_AsGa.inp - OK ( 0.09 sec) c_5_AsK3S4.inp - OK ( 0.17 sec) c_5_Au5Mn2.inp - OK ( 0.08 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.11 sec) c_5_bSe.inp - OK ( 0.13 sec) c_5_CdTe.inp - OK ( 0.09 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.18 sec) c_5_GeS2.inp - OK ( 0.12 sec) c_5_HgBr2.inp - OK ( 0.08 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.61 sec) c_5_PdSn2.inp - OK ( 0.09 sec) c_5_Pu.inp - OK ( 0.08 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.10 sec) c_7_BiI3.inp - OK ( 0.07 sec) c_7_cubane.inp - OK ( 0.12 sec) c_7_FeTiO3.inp - OK ( 0.10 sec) c_7_PdAl.inp - OK ( 0.20 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-4 (168 of 274) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-shell-pol (189 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.11 sec) c_8_Fe2P.inp - OK ( 0.11 sec) c_8_gSe.inp - OK ( 0.09 sec) c_8_Ni3S2.inp - OK ( 0.11 sec) c_9_LiNbO3.inp - OK ( 0.09 sec) c_9_moissanite.inp - OK ( 0.10 sec) c_9_NiS.inp - OK ( 0.09 sec) c_s24_CrCl3.inp - OK ( 0.14 sec) G_C1.inp - OK ( 0.08 sec) G_C2h.inp - OK ( 0.08 sec) G_C2.inp - OK ( 0.08 sec) G_C2v.inp - OK ( 0.07 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.09 sec) G_C3v.inp - OK ( 0.09 sec) G_C4h.inp - OK ( 0.09 sec) G_C4.inp - OK ( 0.09 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.05 sec) G_C5.inp - OK ( 0.08 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.07 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.05 sec) G_C7v.inp - OK ( 0.08 sec) G_C8h.inp - OK ( 0.07 sec) G_C8.inp - OK ( 0.06 sec) G_C8v.inp - OK ( 0.05 sec) G_Ci.inp - OK ( 0.10 sec) G_Cinfv.inp - OK ( 0.09 sec) G_Cs.inp - OK ( 0.07 sec) G_D2d.inp - OK ( 0.08 sec) G_D2h.inp - OK ( 0.06 sec) G_D2.inp - OK ( 0.06 sec) G_D3d.inp - OK ( 0.08 sec) G_D3h.inp - OK ( 0.07 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.05 sec) G_D4.inp - OK ( 0.06 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.04 sec) G_D5.inp - OK ( 0.04 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.06 sec) G_D6.inp - OK ( 0.04 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.06 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.05 sec) G_D8h.inp - OK ( 0.07 sec) G_D8.inp - OK ( 0.08 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.07 sec) G_I.inp - OK ( 0.15 sec) G_Kh.inp - OK ( 0.05 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.07 sec) G_S6.inp - OK ( 0.09 sec) G_S8.inp - OK ( 0.07 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.07 sec) G_T.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-5 (171 of 274) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-stress (190 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340634 OK ( 12.54 sec) test_pexsi.inp -103.006481136747894 OK ( 8.80 sec) test_entropic_pexsi.inp -31.161826985081738 OK ( 21.46 sec) rho_mixing_pexsi.inp -43.839713739186493 OK ( 35.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pexsi (173 of 274) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hirshfeld (191 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581172 OK ( 3.91 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728242 OK ( 5.67 sec) CH3-hybrid-handh-lsd.inp -39.50416074421315 OK ( 5.65 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535504 OK ( 5.47 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303155 OK ( 5.47 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 5.14 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-2 (182 of 274) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-image (192 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.77 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.74 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.72 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.43 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.66 sec) ethene.inp 0.300193181240E-02 OK ( 0.64 sec) butane.inp 0.465913117368E-01 OK ( 2.32 sec) deca_ala.inp -0.103615090453E+01 OK ( 3.01 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.64 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.26 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.72 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.58 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.52 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.52 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.52 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.31 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.58 sec) h2po4.inp -0.793833783008E+01 OK ( 0.85 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.07 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.79 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.32 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.34 sec) water_intern.inp 0.326709021725E-02 OK ( 0.17 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.32 sec) argon_msst_damped.inp 0.393987889377E+03 OK ( 0.31 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-2 (177 of 274) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-4 (193 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.14 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.08 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.80 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.08 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.10 sec) c_10_Fe7W6.inp - OK ( 0.12 sec) c_10_H3Ho.inp - OK ( 0.19 sec) c_10_hgraphite.inp - OK ( 0.10 sec) c_10_LiNbO3.inp - OK ( 0.10 sec) c_10_Mo2B5.inp - OK ( 0.12 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 ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.11 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.18 sec) c_14_ST12.inp - OK ( 0.08 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.12 sec) c_17_Al2Cu.inp - OK ( 0.11 sec) c_17_Al3Ti.inp - OK ( 0.10 sec) c_17_Al3Zr.inp - OK ( 0.14 sec) c_17_Al4Ba.inp - OK ( 0.08 sec) c_17_anatase.inp - OK ( 0.12 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.08 sec) c_17_B50.inp - OK ( 0.35 sec) c_17_bBeO.inp - OK ( 0.14 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.10 sec) c_17_bSn.inp - OK ( 0.09 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.11 sec) c_17_CuTi3.inp - OK ( 0.09 sec) c_17_Ga2Hf.inp - OK ( 0.10 sec) c_17_gCuTi.inp - OK ( 0.10 sec) c_17_HoCoGa5.inp - OK ( 0.10 sec) c_17_In2S3.inp - OK ( 0.20 sec) c_17_In.inp - OK ( 0.10 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.13 sec) c_17_Mn3O4.inp - OK ( 0.15 sec) c_17_MoB.inp - OK ( 0.14 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.11 sec) c_17_NbNi8.inp - OK ( 0.13 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.08 sec) c_17_PPr4.inp - OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sym-1 (174 of 274) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-meta (194 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.77 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.08 sec) H+.inp 0.016349647995117 OK ( 0.71 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.45 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.16 sec) multipole_charge.inp -15.287642442896628 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.05 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.05 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.06 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.07 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.05 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.94 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.57 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.87 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 5.16 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.12 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.90 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.76 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 7.84 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.36 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.25 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-3 (178 of 274) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-2 (195 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.46 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.73 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.88 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.28 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.46 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.65 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.25 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.34 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.95 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.65 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.85 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.63 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.53 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.18 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467751 OK ( 7.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-2 (179 of 274) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine-2 (196 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429574207 OK ( 13.48 sec) input_shell.inp -178.836492433077041 OK ( 13.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-shell-pol (189 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-1 (197 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 2.93 sec) HeH-cdft-newton-fd1backward.inp -2.80098927694912 OK ( 2.85 sec) HeH-cdft-newton-fd2.inp -2.71319857663169 OK ( 3.63 sec) HeH-cdft-newton-fd1central.inp -2.76357412934779 OK ( 3.54 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852417188310 OK ( 9.72 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516506 OK ( 2.10 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927373 OK ( 12.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-2 (184 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-1 (198 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.96 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 3.46 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.35 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.36 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.16 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.31 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.33 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.15 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 3.27 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 3.40 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.30 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.26 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.42 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.62 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.87 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-2 (183 of 274) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/DFTB/regtest (199 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 3.15 sec) 2gly_IT-NEB-CV.inp -1.78745287537804 OK ( 6.31 sec) 2gly_IT-NEB-CV-res.inp -1.79824935493042 OK ( 2.51 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294882041 OK ( 7.62 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84464286960116 OK ( 6.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-4 (193 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/xTB/regtest (200 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.70 sec) htest_2.inp -17.14603641519600 OK ( 0.67 sec) htest_3.inp -17.14603641519600 OK ( 0.76 sec) htest_4.inp -17.14603641519600 OK ( 0.67 sec) htest_5.inp -17.14603641519600 OK ( 0.70 sec) htest_6.inp -17.14603641519600 OK ( 0.83 sec) htest_7.inp -17.13771713041175 OK ( 0.92 sec) htest_8.inp -17.13771713041175 OK ( 0.94 sec) htest_9.inp -17.13771713041175 OK ( 1.11 sec) hlsd_1.inp -16.81101156813313 OK ( 1.20 sec) hlsd_2.inp -16.81101156813313 OK ( 1.41 sec) hlsd_3.inp -16.81101156813313 OK ( 1.27 sec) hlsd_4.inp -16.81101156813313 OK ( 1.21 sec) hlsd_5.inp -16.81101156813313 OK ( 1.38 sec) hlsd_6.inp -16.80070757658132 OK ( 1.63 sec) hlsd_7.inp -16.80070757658132 OK ( 1.64 sec) hlsd_8.inp -16.80070757658132 OK ( 1.96 sec) hlsd_9.inp -16.80070757658132 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hirshfeld (191 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-9 (201 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 26.86 sec) acid_water_meta.inp -79.84585655596865 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-meta (194 of 274) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-gapw (202 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.14 sec) ch2o-2.inp -5.82159061359820 OK ( 0.33 sec) ch2o-3.inp -5.81373413468792 OK ( 0.35 sec) ch2o-r.inp -5.81373413468792 OK ( 0.35 sec) h2-1.inp -0.70875565358819 OK ( 0.09 sec) h2-2.inp -0.70875565358819 OK ( 0.12 sec) h2-3.inp -0.70875565358819 OK ( 0.10 sec) h2-4.inp -0.71042952969309 OK ( 0.29 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.34 sec) h2o-32_2.inp -131.07999691054349 OK ( 1.42 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.89 sec) h2o-32_4.inp -131.07520911521178 OK ( 6.00 sec) MoS.inp -2.99616182900092 OK ( 0.48 sec) n2.inp -4.86560729572791 OK ( 1.99 sec) s2.inp -4.83731808711857 OK ( 0.50 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.18 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.48 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.47 sec) co2_1.inp -8.55586246566686 OK ( 0.17 sec) co2_2.inp -8.55586246566686 OK ( 0.16 sec) co2_3.inp -8.55586246566686 OK ( 0.15 sec) si_kp1.inp -10.06358203475393 OK ( 2.32 sec) si_kp2.inp - OK ( 13.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/DFTB/regtest-nonscc (185 of 274) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-1 (203 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 5.05 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.08 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.69 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.80 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 13.43 sec) o2-gapw-uks-4.inp 0.766188E+03 OK ( 9.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-5 (188 of 274) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-4 (204 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 18.59 sec) H2O-02.inp -17.157097357547656 OK ( 19.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-2 (195 of 274) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TMC/regtest (205 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 5.68 sec) H2-vib_tc.inp -5.75138548 OK ( 5.87 sec) H2O-2.inp -17.14619644944913 OK ( 1.63 sec) H2O-3.inp -17.14553123442894 OK ( 1.63 sec) H2O-4.inp -17.14677584577025 OK ( 1.79 sec) ZrO.inp -62.20561057734396 OK ( 0.95 sec) Ar-12.inp -21.04251999575907 OK ( 1.65 sec) Ar-13.inp -21.12624107439710 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-2-1 (197 of 274) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.83 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.87 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.89 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.82 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.84 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.90 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.87 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.86 sec) fixed_points.inp 17.200199874623529 OK ( 0.06 sec) mtd_test0.inp -0.752844452884E-02 OK ( 15.71 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 15.38 sec) mtd_test0_cuthill.inp -0.876148634947E-02 OK ( 15.39 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 15.68 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 15.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-15 (181 of 274) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-1 (206 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-chi-1 (207 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.41 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.57 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.49 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.17 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.19 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 ( 0.17 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.46 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.23 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.43 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.20 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.44 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.87 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.81 sec) sod.inp 0.119421504330E+02 OK ( 0.54 sec) sod2.inp 0.119421504330E+02 OK ( 0.46 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.49 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.51 sec) nacl_wat.inp -0.911029622425E+01 OK ( 3.00 sec) H2O-ST_debug.inp 0.000001978113 OK ( 5.71 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.58 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.61 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 6.34 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 6.16 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-2 (186 of 274) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-14 (208 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-4 4ring1.inp -596.99320482778239 OK ( 5.32 sec) 4ring2.inp -596.99253718805062 OK ( 5.40 sec) 5ring1.inp -747.21035426295703 OK ( 5.07 sec) 5ring2.inp -747.21035426295691 OK ( 5.16 sec) 5ring3.inp -747.20965558445005 OK ( 5.21 sec) 6ring1.inp -896.90110401255470 OK ( 4.80 sec) 6ring2.inp -896.90118006226976 OK ( 4.96 sec) 6ring3.inp -896.90058084917575 OK ( 5.07 sec) 6ring4.inp -896.90057395781673 OK ( 5.13 sec) 6ring5.inp -896.90289382793412 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-4 (187 of 274) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-10 (209 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 8.43 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 8.92 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 8.31 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 14.54 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-image (192 of 274) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine (210 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669213 OK ( 0.49 sec) h2o_ot_chol_diis_1.inp -17.13847256795212 OK ( 0.59 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.52 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.59 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.72 sec) o2_ot_chol_diis_1.inp -31.82229826058805 OK ( 0.80 sec) o2_ot_lwdn_1.inp -31.70373819277469 OK ( 0.74 sec) o2_ot_lwdn_diis_1.inp -31.81621403029270 OK ( 0.90 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.29 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.30 sec) h2o_ot_precond_5.inp -15.99918948167221 OK ( 0.29 sec) h2o_ot_precond_6.inp -15.99918948167221 OK ( 0.31 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.34 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.34 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.32 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.29 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.44 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.44 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.48 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.46 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.50 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.53 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.46 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine-2 (196 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-1 (211 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316859E-02 OK ( 3.55 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 5.64 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 5.32 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 10.20 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 3.62 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 21.00 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 10.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-stress (190 of 274) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest_2 (212 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111402 OK ( 3.98 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.42 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.14 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.18 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.61 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.56 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.28 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.04 sec) dftd3src1.inp -0.02610167828267 OK ( 6.38 sec) dftd3src2.inp -0.01190472610032 OK ( 15.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dft-vdw-corr-1 (198 of 274) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-1 (213 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.28 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.21 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.26 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.27 sec) epc_1.inp -4.07357205844602 OK ( 0.31 sec) epc_2.inp -4.07355023693330 OK ( 0.28 sec) epc_3.inp -4.10500910796087 OK ( 0.28 sec) epc_4.inp -4.07358020377115 OK ( 0.36 sec) fdeb_1.inp - OK ( 3.06 sec) fdeb_2.inp - OK ( 2.98 sec) fdeb_3.inp - OK ( 2.70 sec) fdeb_4.inp - OK ( 3.72 sec) fdeb_5.inp - OK ( 2.81 sec) fdeb_6.inp - OK ( 3.38 sec) fdeb_7.inp - OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/DFTB/regtest (199 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-2 (214 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 3.10 sec) HeH-cdft-secant.inp -2.43380161366961 OK ( 4.30 sec) HeH-cdft-broyden-bt1.inp -2.43247404298172 OK ( 7.38 sec) HeH-cdft-broyden-bt2.inp -2.43226496743106 OK ( 7.10 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270789601444 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-4-1 (203 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-2-erf (215 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 13.15 sec) C2H4_GRRM.inp -13.92453880694734 OK ( 0.62 sec) h2o_GRRM.inp 1465.664690 OK ( 4.36 sec) C2H4_frozen_GRRM.inp -13.92453880694734 OK ( 0.57 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.93 sec) C2H4_SCINE.inp -13.13721155240714 OK ( 0.77 sec) h2o_SCINE.inp 1465.664690 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gpw-9 (201 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-md-lgvregion (216 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/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 ( 2.12 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.46 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.31 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.82 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 2.04 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.92 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.48 sec) TMC_sub_box.inp - OK ( 1.87 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.19 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TMC/regtest (205 of 274) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-2-swave (217 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728153 OK ( 4.07 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 4.33 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475012 OK ( 16.35 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 8.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-gapw (202 of 274) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 4.46 sec) crys_per_qmmm_anal.inp -0.03306937253979 OK ( 4.55 sec) crys_per_qmmm_spln.inp -0.03306936689274 OK ( 4.83 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 2.52 sec) acn-qmmm-re.inp -14.78512402428071 OK ( 1.51 sec) acn-conn-1.inp -291.88277947846558 OK ( 5.58 sec) wat_nacl.inp -16.691503876246987 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-4 (204 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-8 (218 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-2 (219 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.42 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.39 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.37 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.44 sec) epc_1.inp -5.77019903377017 OK ( 0.48 sec) epc_2.inp -5.77017237051011 OK ( 0.38 sec) epc_3.inp -5.77019903377017 OK ( 0.46 sec) epc_4.inp -5.77021119370206 OK ( 0.49 sec) fdeb_1.inp - OK ( 3.34 sec) fdeb_2.inp - OK ( 3.22 sec) fdeb_3.inp - OK ( 2.77 sec) fdeb_4.inp - OK ( 3.67 sec) fdeb_5.inp - OK ( 2.92 sec) fdeb_6.inp - OK ( 3.77 sec) fdeb_7.inp - OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/xTB/regtest (200 of 274) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-eda (220 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.69 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.99 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 11.36 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 11.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-chi-1 (207 of 274) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-gauss (221 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 1.52 sec) h2o_ot_refine_2.inp -17.09533893327904 OK ( 1.48 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 1.80 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 1.66 sec) o2_ot_refine_1.inp -31.50322326962599 OK ( 2.51 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 2.35 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 2.90 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 2.77 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.38 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine (210 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-3 (222 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 3.32 sec) water-cdft-1.inp 7.980507208154 OK ( 0.69 sec) water-cdft-2.inp 7.980507208154 OK ( 0.73 sec) water-cdft-3.inp 7.980507208154 OK ( 0.72 sec) water-cdft-4.inp 7.980507208154 OK ( 0.72 sec) water-cdft-5.inp 7.980507208154 OK ( 0.77 sec) water-cdft-6.inp 7.980507208154 OK ( 0.74 sec) water-cdft-9.inp 9.993315307080 OK ( 11.21 sec) water-cdft-7.inp 7.895327942825 OK ( 0.75 sec) water-cdft-8.inp 7.980463707323 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-1 (211 of 274) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-epr-2 (223 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012282 OK ( 9.82 sec) Li.inp -7.442887463667669 OK ( 14.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mp2-1 (213 of 274) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-1-vib (224 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.81 sec) argon-nose.inp -0.169562375558E+00 OK ( 2.00 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.99 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.92 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 2.02 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.808816509404E+00 OK ( 3.01 sec) imp_test_11.inp 0.804574647188983 OK ( 0.07 sec) imp_test_12.inp 0.804574647188983 OK ( 0.16 sec) imp_test_21.inp 0.804574647188983 OK ( 0.06 sec) imp_test_22.inp 0.804574647188983 OK ( 0.05 sec) opbend_test.inp 3.691532536434223 OK ( 0.16 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.09 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.08 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.08 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.06 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.09 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.07 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 ( 0.07 sec) ignore.inp -0.911636536623E-06 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-14 (208 of 274) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.41 sec) pot_input.inp 0.427871243040E-01 OK ( 0.12 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.17 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.19 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.18 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.19 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.20 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.15 sec) gmax.inp -0.108299222629E+01 OK ( 0.22 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.24 sec) argon_muc.inp -0.417066334171E+00 OK ( 2.09 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 2.05 sec) argon.inp -0.211229963864E+00 OK ( 1.82 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.87 sec) water_1.inp 0.374760458659E-02 OK ( 2.25 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.38 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.34 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.31 sec) water_2.inp 0.268336530288E-02 OK ( 2.23 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-1-1 (206 of 274) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa-qr (225 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-all-electron (226 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.39 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.39 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.36 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.43 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.48 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.41 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.52 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.49 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.41 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.43 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.77 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 3.34 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 3.41 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.40 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.54 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.49 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-10 (209 of 274) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-1 (227 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.83 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 2.06 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.11 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 2.08 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.39 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.96 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.65 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.97 sec) Si_tersoff_qmmm.inp -3418.06809308960601 OK ( 10.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/SE/regtest_2 (212 of 274) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FARMING/regtest-1 (228 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.47 sec) NO2-ROKS.inp -203.77833570926893 OK ( 5.47 sec) C-levelshift.inp -37.44694658478178 OK ( 2.64 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 8.26 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-gapw-2 (214 of 274) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TMC/regtest_ana_post_proc (229 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029994 OK ( 2.52 sec) langevin_regions-2.inp -34.29678091854695 OK ( 2.53 sec) langevin_regions-3.inp -34.28350497029994 OK ( 2.46 sec) langevin_regions-4.inp -34.28727330165906 OK ( 2.55 sec) langevin_regions-5.inp -34.36743843099325 OK ( 3.98 sec) langevin_regions-6.inp -34.36335813030995 OK ( 3.82 sec) langevin_regions-7.inp -34.37404120268135 OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-md-lgvregion (216 of 274) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-1 (230 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058538 OK ( 23.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-eda (220 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-9 (231 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.93 sec) G87_2.inp -0.145433971013E+01 OK ( 3.87 sec) G96.inp -0.136974966200E+01 OK ( 4.05 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.76 sec) water.inp -0.217671791224E-04 OK ( 2.39 sec) water_vel.inp 0.326955141886E-03 OK ( 2.26 sec) water_2.inp 0.210987116850E-02 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-8 (218 of 274) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine-3 (232 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 3.00 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.80 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.81 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.70 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.75 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.66 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.73 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.82 sec) HeH-cdft-5.inp 0.1451730892931 OK ( 1.54 sec) HeH-cdft-6.inp 0.1451730892931 OK ( 1.67 sec) HeH-cdft-7.inp 0.1451730892931 OK ( 1.60 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.70 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-2 (219 of 274) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-11 (233 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 5.08 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 4.96 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa-qr (225 of 274) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-as (234 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.59 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.15 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.19 sec) TMC_ana_dip_cl.inp - OK ( 0.14 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.14 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.25 sec) TMC_ana_extend_trajectory.inp - OK ( 0.60 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TMC/regtest_ana_post_proc (229 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-1 (235 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088632 OK ( 3.74 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104208 OK ( 3.76 sec) H2O-hybrid-pbe0.inp -76.31995335312702 OK ( 3.72 sec) H2O-hybrid-b3lyp.inp -76.37338940401879 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hybrid-1 (227 of 274) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-13 (236 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 4.03 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.04 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-all-electron (226 of 274) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-3 (237 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.03 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.05 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.04 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.04 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.04 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-gauss (221 of 274) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-2 (238 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 16.83 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.51 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-epr-2 (223 of 274) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-3-1 (239 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881020 OK ( 4.93 sec) wfn_ex2.inp -636.12635360967408 OK ( 4.69 sec) wfn_ex3.inp -636.12635356502699 OK ( 5.27 sec) wfn_ex4.inp -636.12635359100182 OK ( 5.83 sec) H2O-4.inp -636.04298707892644 OK ( 8.37 sec) LiH.inp 1.04528094398E+01 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-3 (222 of 274) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.75 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.88 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-1 (230 of 274) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mom-1 (240 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-1 (241 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.97 sec) farming-2.inp - OK ( 2.03 sec) farming-3.inp - OK ( 1.23 sec) farming-4.inp - OK ( 1.92 sec) farming-5.inp - OK ( 2.74 sec) farming-6.inp - OK ( 1.00 sec) farming-7.inp - OK ( 2.11 sec) farming-8.inp - OK ( 2.08 sec) farming-9.inp - OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FARMING/regtest-1 (228 of 274) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-3 (242 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 3.16 sec) be.inp -14.49107600944331 OK ( 13.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-as (234 of 274) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/optimize_input/regtest-1 (243 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.72 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.50 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.47 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.48 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-9 (231 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-spin-spin-1 (244 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.85 sec) check_ex_14.inp 0.005020140884419 OK ( 0.11 sec) test_ex_14.inp 0.005020140884419 OK ( 0.13 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.04 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.03 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.05 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-13 (236 of 274) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-properties/resp (245 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.42 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.48 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-11 (233 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-2 (246 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683762 OK ( 0.79 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.90 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232899 OK ( 1.42 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232899 OK ( 1.38 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.61 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.53 sec) o2_ot_refine_3.inp -31.60858514413050 OK ( 0.90 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 0.81 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.34 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.28 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.33 sec) h2o_ot_precond_4.inp -15.85782186391532 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-refine-3 (232 of 274) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-1 (247 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.44 sec) He_pao_initguess_exp.inp -2.888972913350900 OK ( 0.81 sec) He_pao_initguess_fock.inp -2.888972913350900 OK ( 0.78 sec) He_pao_initguess_rotinv.inp -2.888972913350900 OK ( 0.84 sec) He_pao_initguess_gth.inp -2.888972913350900 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-pao-3 (242 of 274) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-field (248 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.17 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.38 sec) H2-rtp.inp -0.90223968349591 OK ( 2.22 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.70 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.92 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rtp-1 (235 of 274) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-3 (249 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.83 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.97 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.72 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-1 (241 of 274) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-optbas (250 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.02 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.70 sec) no-gapw-nics.inp 0.165144E+05 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-3 (237 of 274) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa (251 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743668 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301943 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717049 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.92 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.14 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 2.68 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 24.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-2-swave (217 of 274) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-linearscaling (252 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 2.00 sec) 2gly_DIIS-NEB.inp -2.62726002520184 OK ( 1.89 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.34 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 1.77 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 1.83 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-2 (238 of 274) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SWARM/regtest-glbopt-1 (253 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.15 sec) driver.inp 0.1072347063760515E+03 OK ( 0.80 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.49 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/optimize_input/regtest-1 (243 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TAMC/regtest (254 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-elpa (251 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS (255 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 2.96 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 3.79 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 4.19 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574463 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-cdft-3-1 (239 of 274) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-3 (256 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 2.61 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 2.45 sec) vib-mixed.inp 2160.693948 OK ( 7.14 sec) dip-mixed.inp -17.248506334913067 OK ( 1.84 sec) vib-int-mixed.inp 2284.489403 OK ( 29.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ot-1-vib (224 of 274) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lsroks (257 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 1.26 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 1.31 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 1.35 sec) h2o_pbe_mom_s3.inp -16.81975343065702 OK ( 1.27 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 1.46 sec) h2o_pbe_mom_t2.inp -16.87080862224982 OK ( 1.25 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-mom-1 (240 of 274) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-lrigpw (258 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-field efield.inp - OK ( 0.33 sec) dfield.inp - OK ( 0.21 sec) efield_md.inp 0.374760458659E-02 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-field (248 of 274) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-2 (259 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093565 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 8.47 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 8.25 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 9.12 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 12.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-2-erf (215 of 274) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-fftw (260 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.18 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-3 (249 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-quip (261 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.30 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NEB/regtest-3 (256 of 274) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-lsroks (257 of 274) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-libxc (262 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.07 sec) w3-filter.inp -51.14051793253206 OK ( 1.71 sec) w3-filter-2.inp -78.30555080313515 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-linearscaling (252 of 274) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-plumed2 (263 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sto (264 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.51 sec) H-0.inp -0.319258384771667 OK ( 0.22 sec) H2-0.inp -0.993280881213762 OK ( 0.41 sec) H2.inp -0.037305167769230 OK ( 0.35 sec) H2O-MNDO.inp -12.913048351744976 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SE/regtest-3-1 (247 of 274) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-laplace-mp2-cubic (265 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-quip (261 of 274) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-4 (266 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.87 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.56 sec) LJ10_mincrawl_1.inp -0.28422284E-01 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/SWARM/regtest-glbopt-1 (253 of 274) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-trustr (267 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097403 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QMMM/QS/regtest-lrigpw (258 of 274) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-plumed2 (263 of 274) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nlmo (268 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-ri (269 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/FE/regtest-2 (259 of 274) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985841 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-fftw (260 of 274) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-gal19 (270 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.86 sec) he2_bug_disp.inp 0.144732E+03 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nmr-2 (246 of 274) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NNP/regtest-1 (271 of 274) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-as-1 (272 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.07 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/ATOM/regtest-libxc (262 of 274) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-spgr (273 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.90 sec) CH3OH_periodic.inp 2.456029 OK ( 0.85 sec) graphite.inp -1.073313 OK ( 2.23 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.89 sec) graphite_REPEAT.inp 0.006058 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-properties/resp (245 of 274) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-spgr (274 of 274) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TAMC/regtest dimer.inp -31.336010771437319 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/TAMC/regtest (254 of 274) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS C.inp -5.33863059845550 OK ( 9.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS (255 of 274) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-gal19 (270 of 274) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.75 sec) ch4-gapw-issc-2.inp 0.1124131341943564E+01 OK ( 2.18 sec) no-gapw-issc-1.inp 0.2411285287519511E+03 OK ( 2.84 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.84 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.75 sec) he-polar-1.inp 0.136258E+02 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-spin-spin-1 (244 of 274) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.12 sec) zro_print_atoms.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/Fist/regtest-spgr (274 of 274) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sto H2O_t1.inp -75.65968909945779 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-sto (264 of 274) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845330 OK ( 1.70 sec) opt-1.inp -.46916008E+03 OK ( 12.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-optbas (250 of 274) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-spgr copper.inp 225 OK ( 2.42 sec) quartz.inp 154 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-spgr (273 of 274) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 17.25 sec) Si-nlmos.inp 118.5296581662 OK ( 9.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-nlmo (268 of 274) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 1.37 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 1.30 sec) H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 1.37 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.96 sec) H2O-dft-ls-PROOT5.inp -17.031737600352223 OK ( 0.97 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156239 OK ( 0.99 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156239 OK ( 0.94 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.91 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156168 OK ( 0.96 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162676 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912363 OK ( 0.92 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 0.91 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156239 OK ( 0.91 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156239 OK ( 0.93 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.90 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-dm-ls-scf-4 (266 of 274) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720110 OK ( 12.45 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943934 OK ( 12.08 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943932 OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-ri-laplace-mp2-cubic (265 of 274) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.50 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.41 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 5.35 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 20.98 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 5.11 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/NNP/regtest-1 (271 of 274) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 9.42 sec) FHchain-dogleg.inp -99.282984855903308 OK ( 39.05 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 4.83 sec) ice-block-diag-trustr.inp -137.557304501045223 OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-almo-trustr (267 of 274) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524359142 OK ( 6.49 sec) H2O-hfx-identity.inp -75.70775582871838 OK ( 5.93 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303446436 OK ( 15.07 sec) H2O-hybrid-b3lyp.inp -76.15358900493901 OK ( 1.61 sec) CH-hfx-ri-mo.inp -37.91967383840107 OK ( 1.58 sec) CH-hfx-ri-rho.inp -38.26006228355264 OK ( 11.49 sec) CH3-ADMM.inp -7.36918928538562 OK ( 7.39 sec) CH3-hfx-converged.inp -7.21317273073016 OK ( 27.05 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949219984 OK ( 36.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-hfx-ri (269 of 274) done in 124.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594692 OK ( 9.30 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840160763 OK ( 9.18 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268147 OK ( 5.94 sec) Cubic_RPA_CH3.inp -7.414901056475725 OK ( 13.35 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950282 OK ( 7.90 sec) RPA_kpoints_H2O.inp -17.384612021186605 OK ( 118.29 sec) RPA_kpoints_H2O_batched.inp -17.384612021323601 OK ( 160.57 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519602 OK ( 37.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-rpa-cubic-scaling (175 of 274) done in 374.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 5.47 sec) h2_gapw_2-2.inp 4.08762365 OK ( 4.86 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 5.05 sec) h2_gapw_2-3.inp 6.34129968 OK ( 5.03 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 5.65 sec) h2_gapw_2-4.inp 10.57997133 OK ( 5.62 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 4.45 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 4.37 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 4.77 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 4.90 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 5.47 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 5.47 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 3.60 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 3.68 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 4.05 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 3.98 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 4.45 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 4.56 sec) h2o_gapw_2-2.inp -76.01197041050624 OK ( 5.69 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 5.55 sec) ch2_gapw_2-3.inp -38.91914381184052 OK ( 10.25 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 10.00 sec) ch2_gapw_pp_2-3.inp -6.51646227467010 OK ( 10.77 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 10.56 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 9.16 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 8.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/tests/QS/regtest-as-1 (272 of 274) done in 182.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-05-14_12-07-09 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=182.75, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=61.31080000000002, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=39.09200000000001, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=23.789999999999992, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=15.424000000000005, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.424, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3459 Total number of tests 3459 GREPME 0 0 3459 0 3459 X Summary: correct: 3459 / 3459; 29min Status: OK -------------------------------------------------------------------------- Regtest took 1758.00 seconds. -------------------------------------------------------------------------- Fri May 14 12:36:26 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-05-14 12:36:26+00:00