StartDate: 2020-12-05 11:02:21+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-pdbg... image not found. #################### Building Image cp2k-pdbg #################### Dockerfile: /tools/docker/Dockerfile.test_pdbg Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-132:gittree-28cebdf-buildargs-68b329d Sending build context to Docker daemon 71.68kB Step 1/10 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/10 : FROM ${TOOLCHAIN} ---> 79ea340c6ede Step 3/10 : WORKDIR /workspace ---> Running in d83cab9ddc58 Removing intermediate container d83cab9ddc58 ---> 864abde203ad Step 4/10 : COPY ./scripts/install_basics.sh . ---> 8c99a3578023 Step 5/10 : RUN ./install_basics.sh ---> Running in 0991c0f5d343 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 ... 15982 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 (2.31-0ubuntu9.1) ... done. Cloning cp2k repository... done. Removing intermediate container 0991c0f5d343 ---> 2c043308ed7b Step 6/10 : COPY ./scripts/install_regtest.sh . ---> 752697baccd1 Step 7/10 : RUN ./install_regtest.sh local pdbg ---> Running in 0aa8ef3acc73 './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 0aa8ef3acc73 ---> 893a035425c2 Step 8/10 : ENV USE_STABLE_DBCSR=1 ---> Running in d2df23cde352 Removing intermediate container d2df23cde352 ---> f29e58b7b46f Step 9/10 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> c07888c41f18 Step 10/10 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "pdbg"] ---> Running in f5576443fa10 Removing intermediate container f5576443fa10 ---> 939a8330010b Successfully built 939a8330010b Successfully tagged gcr.io/cp2k-org-project/img_cp2k-pdbg-arch-132:gittree-2ee85ee-buildargs-23f7506 Pushing image cp2k-pdbg... done. #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 4747ff56644d0a416f9c889ebc7097206f2a01a2 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitSubject: Update link in INSTALL.md ========== Running Test ========== Switching to stable DBCSR version... Previous HEAD position was d622ca07c Merge branch 'release-2.1.0-rc19' HEAD is now at 6c52382d9 Merge branch 'release-v2.1.0-rc16' Compiling cp2k... done. Checking benchmarks... Found 51 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Dec 5 11:21:30 UTC 2020 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30 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: 4747ff56644d0a416f9c889ebc7097206f2a01a2 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 6c52382d9d0b815b98b519acb3769386c61dc398 CommitTime: 2020-12-05 11:37:31 +0100 CommitAuthor: Dmitry Ryndyk CommitAuthorEmail: dmitry.ryndyk@tu-dresden.de CommitSubject: Update link in INSTALL.md --------------------------- 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 115565 115565 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__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__SPFFT -D__SIRIUS -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -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-4.3.4/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-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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/sirius-7.0.0/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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/sirius-7.0.0/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-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/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-2020.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/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/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.0/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -llapack -lblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 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-2020-12-05_11-21-30/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 (0x00007ffd9d4e2000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/liblsan.so.0 (0x00007f3d116ea000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f3d116b3000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f3d11664000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f3d1116e000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f3d11148000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f3d10e8d000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f3d10e50000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f3d10e45000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f3d10e3b000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f3d10c66000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f3d10c4a000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f3d10c27000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f3d10c11000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f3d109ed000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f3d109e5000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f3d106dc000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f3d106b8000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f3d10639000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f3d10380000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f3d1022f000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f3d10203000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f3d101c2000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f3d101a8000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f3d1015f000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f3d0ff6d000) /lib64/ld-linux-x86-64.so.2 (0x00007f3d11fdc000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f3d0ff60000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f3d0f76d000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/test/UNIT/parallel_rng_types_unittest (1 of 267) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/test/UNIT/memory_utilities_unittest (2 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/UNIT/parallel_rng_types_unittest (1 of 267) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/UNIT/memory_utilities_unittest (2 of 267) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/test/UNIT/libcp2k_unittest (3 of 267) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/test/UNIT/grid_collocate_unittest (4 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-corr_dipm (5 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-gapw (6 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/UNIT/grid_collocate_unittest (4 of 267) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rs-dhft (7 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sos-mp2-lr (8 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rpa-lr (9 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-lr (10 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/UNIT/libcp2k_unittest (3 of 267) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-xastdp (11 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-negf (12 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-negf-fft (13 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa-axk (14 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa-rse (15 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-hirshfeld-2 (16 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-hirshfeld (17 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SIRIUS/regtest-1 (18 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-embed (19 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pod (20 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 3.30 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.97 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.94 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.84 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.77 sec) HeH-cdft-3.inp 1.197176182551 OK ( 0.84 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-hirshfeld (17 of 267) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-1 (21 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144017 OK ( 7.65 sec) H2O-srLDAlrMP2.inp -14.953293495369559 OK ( 10.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rs-dhft (7 of 267) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-2 (22 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 3.37 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.99 sec) HeH-cdft-state-2.inp 1.849710970093 OK ( 3.86 sec) HeH-mixed-cdft-1.inp 204.357138289225 OK ( 1.38 sec) HeH-mixed-cdft-2.inp 154.149819064050 OK ( 1.35 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 1.33 sec) HeH-mixed-cdft-8.inp 204.357138289225 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-hirshfeld-2 (16 of 267) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-3 (23 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753307 OK ( 19.55 sec) Cubic_RPA_RSE_H2.inp -1.174785704100757 OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa-rse (15 of 267) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-diag (24 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661851 OK ( 18.16 sec) H2O-sos-mp2-lr.inp -16.861066997407924 OK ( 14.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sos-mp2-lr (8 of 267) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-1 (25 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405793396 OK ( 17.27 sec) RPA_AXK_H2O_svd.inp -17.230359322878993 OK ( 16.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa-axk (14 of 267) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-2 (26 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 9.51 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 31.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-corr_dipm (5 of 267) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-3 (27 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556676 OK ( 11.42 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022152 OK ( 5.23 sec) H2O-rpa-axk-lr.inp -16.840956522844071 OK ( 11.66 sec) H2O-rpa-cubic-lr.inp -16.867724875646278 OK ( 16.26 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756753 OK ( 6.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rpa-lr (9 of 267) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-4 (28 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260386 OK ( 11.07 sec) H2O-mp2-gpw-lr.inp -16.964068900720935 OK ( 6.96 sec) H2O-ri-mp2-lr.inp -16.861821881789233 OK ( 11.17 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036546 OK ( 24.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-lr (10 of 267) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-5 (29 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-negf li_chain.inp - OK ( 76.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-negf (12 of 267) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-debug (30 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 3.10 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.95 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.99 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.40 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.30 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.33 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 1.34 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.45 sec) H2O-xtb-tc2-1.inp -92.315984177511567 OK ( 1.26 sec) H2O-xtb-tc2-2.inp -92.315984177511154 OK ( 1.16 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.87 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.87 sec) h2o_vib.inp 1465.664690 OK ( 4.15 sec) tmol.inp -41.908538858132466 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-4 (28 of 267) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-strong (31 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 96.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-negf-fft (13 of 267) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa-2 (32 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484167 OK ( 0.77 sec) H2O-elpa-redistribute-forced.inp -16.973327966484167 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa-2 (32 of 267) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-5 (33 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.45 sec) h2o_rtp.inp -5.76549019124211 OK ( 11.63 sec) h2o_emd.inp -5.76683221354589 OK ( 7.33 sec) si8_wan.inp -14.36403406802524 OK ( 3.06 sec) si_kp.inp -14.75266668155265 OK ( 6.24 sec) tmol.inp -41.90853885813245 OK ( 1.32 sec) ch2o.inp -7.84456570305607 OK ( 0.50 sec) ch2o_print.inp -7.84456570305607 OK ( 0.61 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.74 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.49 sec) ch2o_loc.inp -13.55045387785838 OK ( 2.42 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.21 sec) si_print.inp -14.75266668154359 OK ( 5.30 sec) si_band.inp -14.75266668154359 OK ( 4.41 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.65 sec) graphite-stm.inp -7.91352193418839 OK ( 5.90 sec) si_dos.inp -14.75266668154359 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-3 (27 of 267) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Pimd/regtest-1 (34 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 3.33 sec) H2O-field-gopt-lsd.inp -5.76960970095197 OK ( 6.36 sec) H2O-field.inp - OK ( 21.31 sec) H2O-field-lsd.inp -5.76948986131182 OK ( 1.51 sec) HF-field.inp -5.62817044142138 OK ( 3.27 sec) HF-field-gopt.inp -5.66007154661389 OK ( 1.90 sec) HF-field-debug.inp - OK ( 19.15 sec) HF-dfilter-debug.inp - OK ( 10.80 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 4.40 sec) HF-dfield.inp -5.66099020966660 OK ( 1.46 sec) HF-dfield-debug.inp - OK ( 10.43 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.31 sec) HF-loc-field-gopt.inp -5.66976248340458 OK ( 3.06 sec) HF-loc-field-debug.inp - OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-2 (26 of 267) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Pimd/regtest-2 (35 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 1.63 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 3.23 sec) He2H-cdft-state-1b.inp 0.515235783267 OK ( 6.63 sec) He2H-cdft-state-2a.inp 1.994632273715 OK ( 6.05 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 2.93 sec) He2H-mixed-cdft-1.inp -6.84813719584139 OK ( 2.70 sec) He2H-mixed-cdft-2.inp -7.90368523847164 OK ( 2.75 sec) He2H-mixed-cdft-3.inp -5.78009324696395 OK ( 2.11 sec) He2H-mixed-cdft-4.inp -6.73674733927069 OK ( 10.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-5 (33 of 267) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-grad (36 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 60.68 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 66.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-3 (23 of 267) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-2 (37 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715972 OK ( 20.23 sec) bn.inp -50.599959228811898 OK ( 18.96 sec) BNH2-sheet.inp -13.641848377424097 OK ( 13.90 sec) FH-chain.strong.inp -98.638850796748471 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-strong (31 of 267) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-2 (38 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.91 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.97 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 2.81 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 10.56 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 1.18 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.14 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 2.43 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.36 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 47.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-debug (30 of 267) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-2 (39 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.79 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.74 sec) ch2o_lsd.inp -7.19650182424155 OK ( 5.26 sec) ch2o_smear.inp -7.19650182424155 OK ( 4.42 sec) tmol.inp -41.90853885813245 OK ( 1.13 sec) h2.inp -1.03458111733093 OK ( 0.90 sec) h2_kab.inp -0.99816595710836 OK ( 0.79 sec) h2o-md.inp -185.14802701162785 OK ( 19.54 sec) h2o_str.inp -5.76547341028038 OK ( 8.03 sec) h2o-atprop.inp -185.16704903779495 OK ( 20.84 sec) h2o-atprop0.inp -187.45499307089003 OK ( 3.01 sec) si_geo.inp -14.55678348978413 OK ( 3.86 sec) si_kp.inp -14.75431646565682 OK ( 50.90 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-1 (25 of 267) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-3 (40 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846680 OK ( 3.85 sec) He2-cdft-diag-1.inp -4.526329437291666 OK ( 4.44 sec) He2-cdft-diag-2.inp -4.526329530761016 OK ( 4.56 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 2.23 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 2.27 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.29 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 2.27 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 2.27 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 2.20 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112153358 OK ( 3.80 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417303472 OK ( 3.84 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790166681 OK ( 2.23 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520289 OK ( 26.52 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492831 OK ( 24.47 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075430542 OK ( 32.74 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177411 OK ( 29.85 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401382 OK ( 16.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-diag (24 of 267) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-p-efield (41 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 60.95 sec) ice.inp -46.31849039724638 OK ( 17.96 sec) ice2.inp -46.30633640910415 OK ( 37.10 sec) Ru_geo.inp -7.01246011343497 OK ( 32.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/xTB/regtest-5 (29 of 267) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-stress (42 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 25.96 sec) hellium-pbe-4A.inp -4.96152027219930 OK ( 47.45 sec) hellium-pbe-5A.inp -4.96149931110843 OK ( 40.54 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 28.44 sec) furane-pbe-4A.inp -80.83277823390674 OK ( 72.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pod (20 of 267) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa (43 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 20.85 sec) h2o_polar.inp 0.164538039002E+02 OK ( 26.79 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 15.05 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 19.46 sec) h2o_gga.inp 0.163373158130E+02 OK ( 56.96 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 69.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-1 (21 of 267) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kg (44 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918448 OK ( 16.88 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918446 OK ( 17.71 sec) CH3-BP-CAUCHY.inp -7.34857884918447 OK ( 18.15 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959389 OK ( 10.03 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 18.27 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 5.84 sec) O2-triplet-ADMMS.inp -31.32005439249634 OK ( 48.37 sec) MD-1.inp -8.05212222523950 OK ( 35.35 sec) H2-geo-ALL.inp -1.15560300364747 OK ( 23.23 sec) MD-2-ALL.inp -8.05318571872185 OK ( 30.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-gapw (6 of 267) done in 236.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ec (45 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331341408E+02 OK ( 63.62 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 66.98 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 24.28 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 75.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-debug-2 (22 of 267) done in 236.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-4 (46 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SIRIUS/regtest-1 Au.inp -147.225566682751520 OK ( 43.86 sec) Fe.inp -253.637351900135229 OK ( 23.37 sec) Fe_dos.inp -253.637351900135229 OK ( 23.40 sec) He-full-potential.inp -2.834735461149943 OK ( 106.56 sec) SrVO.inp -156.376729570263223 OK ( 48.07 sec) LiF.inp -36.658529533919037 OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SIRIUS/regtest-1 (18 of 267) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-8 (47 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 22.44 sec) ch2o_t2.inp 0.241502E+00 OK ( 31.89 sec) ch2o_t3.inp 0.182932E+00 OK ( 19.06 sec) ch2o_t4.inp 0.241502E+00 OK ( 12.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-3 (40 of 267) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-3 (48 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170646E-01 OK ( 5.71 sec) H2O_stress_numdiag_mme.inp 7.69448732259E-02 OK ( 9.35 sec) H2_stress_num.inp -3.92969741126E+00 OK ( 13.67 sec) H2_stress_num_mme.inp -1.10026731242E+00 OK ( 9.64 sec) CH3_stress_an.inp 1.66383005249E+01 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-stress (42 of 267) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-3 (49 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034406 OK ( 13.07 sec) H2O_grad_gpw.inp -16.990049611859430 OK ( 15.46 sec) H2_H2_no_freeHFX.inp -2.307711033963758 OK ( 9.06 sec) O2_dyn.inp -31.519148246527696 OK ( 9.69 sec) O2_dyn_mme.inp 0.50585576 OK ( 23.06 sec) CH_dyn_screen.inp -5.700371305131485 OK ( 11.53 sec) MOM_MP2_geoopt.inp -13.969020178052503 OK ( 12.77 sec) H2O_MD_mme.inp -17.056807611801176 OK ( 17.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-grad (36 of 267) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-5 (50 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048854 OK ( 23.29 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110265 OK ( 27.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-3 (49 of 267) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx (51 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.03 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.05 sec) H2O-B3LYP-full.inp 519.822873 OK ( 26.53 sec) H2O-B3LYP-full-restart.inp - OK ( 1.88 sec) CO-PBE0.inp 519.471902 OK ( 12.27 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 69.04 sec) H2O-32-ot_solver.inp 500.422869 OK ( 32.38 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.43 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.83 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.43 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 5.64 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 5.33 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 65.63 sec) CH3-PBE-uks.inp 265.243341 OK ( 81.91 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.98 sec) Ar-HF-2p-SOC-os.inp 261.347682 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-xastdp (11 of 267) done in 352.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-2 (52 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375799 OK ( 12.40 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243380 OK ( 10.61 sec) RI_RPA_CH3.inp -7.415612316029149 OK ( 15.57 sec) RI_RPA_H2O_SYRK.inp -17.145691221375799 OK ( 12.16 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 6.17 sec) RI_RPA_H2O_minimax.inp -17.145691263470997 OK ( 12.12 sec) RI_RPA_H2O_PBE0.inp -17.122863632433333 OK ( 12.12 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055319 OK ( 16.94 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747181 OK ( 6.35 sec) RI_RPA_H2O_svd.inp -17.145632690184605 OK ( 12.03 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844414 OK ( 9.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-rpa (43 of 267) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-7-1 (53 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 1.46 sec) H2O-sl.inp -16.68704759379970 OK ( 1.80 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.58 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 2.10 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.55 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-2 (52 of 267) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mom-2 (54 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kg H2_MD.inp -3.154884774759427 OK ( 24.26 sec) H2_MD-2.inp -3.154887392297943 OK ( 19.92 sec) H2_MD-3.inp -2.128219668105999 OK ( 14.09 sec) H2-libxc.inp -3.045353063882916 OK ( 1.24 sec) H2-libxc-ot.inp -3.045353063674075 OK ( 4.24 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 2.30 sec) geo-phase-1.inp -2.229629926726305 OK ( 29.03 sec) geo-phase-2.inp - OK ( 0.24 sec) H2_KG-1.inp -3.085715087444311 OK ( 1.39 sec) H2_KG-2.inp -3.226998669980617 OK ( 6.29 sec) H2_H2O-xcLC.inp -18.143825548681100 OK ( 2.09 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 2.06 sec) H2_H2O-xcPW86.inp -18.143043341041931 OK ( 2.03 sec) H2_H2O-xcPW91.inp -18.142668217740301 OK ( 2.01 sec) H2_H2O-xcT92.inp -18.143724635395206 OK ( 2.01 sec) H2_H2O_ks.inp -18.130229623675493 OK ( 3.96 sec) H2_H2O_lsks.inp -18.130225855669273 OK ( 3.24 sec) H2-none.inp -3.359679850402720 OK ( 3.72 sec) H2_H2O-vdW.inp -18.149003391709467 OK ( 2.21 sec) H2_H2O-lri.inp 0.00011458 OK ( 11.09 sec) H2_H2O-kglri.inp -18.315743028606519 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kg (44 of 267) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw (55 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 39.37 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 37.38 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 56.13 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 39.65 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 39.39 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 31.01 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 28.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-2 (39 of 267) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rel (56 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360946098 OK ( 41.88 sec) H2O_H2_pbe_mp2.inp -18.317851232515260 OK ( 41.19 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676982213 OK ( 12.37 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805929041 OK ( 83.08 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711907 OK ( 12.47 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558172 OK ( 12.45 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 23.12 sec) H2O_H2_pbe_grid.inp -18.324624974105095 OK ( 36.61 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387279 OK ( 10.89 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378198 OK ( 9.34 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.92 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164087 OK ( 67.12 sec) H2O_H2_pbe_FAB.inp -18.382658542703886 OK ( 66.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-embed (19 of 267) done in 436.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-qps (57 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 2.38 sec) H2_H2O_ec.inp -18.464108628179215 OK ( 6.35 sec) H2_H2O_ecprim.inp -18.407102543305900 OK ( 4.75 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 19.45 sec) 2H2O_ecmao2.inp -34.502458683531422 OK ( 135.29 sec) H2O_ec.inp -17.262953794247277 OK ( 4.07 sec) HF_ec_dipole.inp -24.891706036834915 OK ( 10.63 sec) HF_ec_field.inp -24.890870603139049 OK ( 10.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ec (45 of 267) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-1 (58 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650712 OK ( 5.88 sec) si8_kerker.inp -31.15224294859111 OK ( 5.93 sec) si8_pulay.inp -31.16058546019485 OK ( 6.13 sec) si8_broy.inp -31.14863007620930 OK ( 5.83 sec) si8_pulay_md.inp -31.16148751713601 OK ( 24.33 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 10.29 sec) si8_pulay_reduce.inp -31.16058546019467 OK ( 6.00 sec) si8_pulay_restore.inp -31.16058546019485 OK ( 5.88 sec) si8_pulay_inverse.inp -31.16058546019449 OK ( 5.83 sec) si8_pulay_inv_dbcsr.inp -31.16058546018919 OK ( 5.88 sec) si8_pulay_off.inp -33.01431207828362 OK ( 5.78 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986717 OK ( 5.83 sec) si8_pulay_mocubes.inp -31.16058546019485 OK ( 6.00 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 7.53 sec) si7c_kerker_test4_nopmix.inp -32.96309487122828 OK ( 7.21 sec) si7c_pulay_gapw.inp -32.83710556026525 OK ( 9.97 sec) si7c_broy_gapw.inp -32.76991775845804 OK ( 11.11 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208413 OK ( 13.70 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739000 OK ( 2.73 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873956 OK ( 14.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-5 (50 of 267) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-1 (59 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 23.93 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606791 OK ( 28.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-1 (58 of 267) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-3 (60 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564065 OK ( 4.25 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855216 OK ( 6.11 sec) evGW_H2O_PBE.inp -17.052437673881890 OK ( 4.94 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855196741 OK ( 13.40 sec) evGW_OH_PBE.inp -16.414920515696249 OK ( 7.62 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185089297 OK ( 4.45 sec) G0W0_H2O_PBE_periodic.inp -17.144843116477812 OK ( 26.71 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.52 sec) evGW_OH_PBE_svd.inp -16.452864482320450 OK ( 7.45 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671258484 OK ( 4.44 sec) scGW0_H2O_PBE.inp -17.118441200805218 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw (55 of 267) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-slab (61 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861314 OK ( 4.79 sec) H2O-field-gopt-lsd.inp -16.84348812829861 OK ( 8.57 sec) H2O-field.inp -15.90320150373309 OK ( 1.31 sec) H2O-field-lsd.inp -15.92914916395210 OK ( 2.28 sec) HF-field.inp -24.70767796237133 OK ( 10.57 sec) HF-field-gopt.inp -24.70292863028892 OK ( 28.48 sec) HF-field-debug.inp - OK ( 48.93 sec) HF-dfilter-debug.inp - OK ( 27.78 sec) HF-dfield-gopt.inp -24.70417205608742 OK ( 20.37 sec) HF-dfield.inp -24.70404339826436 OK ( 10.03 sec) HF-dfield-debug.inp - OK ( 49.01 sec) HF-loc-field.inp -24.70412191165761 OK ( 11.12 sec) HF-loc-field-gopt.inp -24.72100063320944 OK ( 30.84 sec) HF-loc-field-debug.inp - OK ( 23.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-p-efield (41 of 267) done in 294.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-pseudo (62 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 60.34 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 60.65 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.31 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 4.63 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 5.66 sec) w512_pint_piglet.inp 218.99114652708553 OK ( 40.73 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 6.69 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 7.22 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 8.09 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.73 sec) he32_density.inp -2.1415575929544158E-005 OK ( 4.33 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 36.75 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 14.38 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 37.50 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 37.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Pimd/regtest-2 (35 of 267) done in 367.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-scc (63 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.99 sec) si8_broy_stm.inp -30.92831595126391 OK ( 5.67 sec) si8_broy_wc.inp 1902.3467482136 OK ( 4.78 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 8.50 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 8.01 sec) si8_broy_dav_t300.inp -30.97124289408364 OK ( 6.40 sec) si8_broy_dav_t300_r.inp -31.06536104796989 OK ( 8.92 sec) si8_broy_dav_t5000_r.inp -31.15851464103923 OK ( 6.46 sec) si8_broy_dav_t300_lsd.inp -30.97300207097169 OK ( 11.62 sec) si8_broy_std_md.inp -31.06548770703469 OK ( 16.70 sec) si8_broy_dav_md.inp -31.07283550686754 OK ( 16.77 sec) si8_broy_davsparse_md.inp -31.06607603274026 OK ( 15.95 sec) si8_broy_ch.inp -30.95911274385507 OK ( 11.31 sec) mao_1.inp -34.30168601758647 OK ( 20.75 sec) mao_2.inp -34.30168601758647 OK ( 21.02 sec) mao_3.inp -34.30168601758647 OK ( 20.83 sec) mao_4.inp -16.76483187199742 OK ( 22.68 sec) mao_5.inp -17.15424637321075 OK ( 5.98 sec) local_energy.inp -34.30165995965529 OK ( 7.26 sec) local_stress.inp -31.06560242697199 OK ( 20.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-8 (47 of 267) done in 262.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-scc-2 (64 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089238 OK ( 2.12 sec) H2O-hfx-2.inp -75.88215405089240 OK ( 2.39 sec) H2O-hfx-3.inp -75.90339016479435 OK ( 2.23 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.65 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 7.44 sec) H2O_pw.inp -3.7204188635 OK ( 6.45 sec) H2O_pw_a.inp -3.7270114713 OK ( 6.36 sec) H2O_pw_b.inp -1.9046706475 OK ( 5.82 sec) 4H2O-disk.inp -301.75610704463588 OK ( 8.93 sec) 4H2O-mix-disk-ram.inp -301.75610704463588 OK ( 8.95 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463588 OK ( 19.15 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 24.23 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 13.97 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 14.73 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 3.07 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.19 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 7.19 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 7.15 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.80 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx (51 of 267) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-debug (65 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.33 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.46 sec) h2o_pint_qs_nve.inp -17.137404051037052 OK ( 12.49 sec) h2o_pint_qs_nose.inp -17.129537082566628 OK ( 12.60 sec) h2o_pint_qs_nose_restart.inp -17.129536882732680 OK ( 12.66 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.29 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.28 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.32 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.33 sec) he32_only.inp -2.1415575929544158E-005 OK ( 64.03 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 62.14 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 63.24 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 63.14 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 61.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Pimd/regtest-1 (34 of 267) done in 413.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-3 (66 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 8.64 sec) hcn_ts_r.inp 0.0841824075 OK ( 8.56 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 7.81 sec) hcn_ts_fix_e.inp -0.0641023988 OK ( 17.26 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 16.88 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 17.28 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 17.14 sec) hcn_md.inp -16.50121471895453 OK ( 11.08 sec) hcn_meta_coord.inp -16.65113632013783 OK ( 12.78 sec) hcn_meta_chaincoord.inp -16.64019903493594 OK ( 12.97 sec) hcn_meta_chaincoord_kind.inp -16.64019903493594 OK ( 13.15 sec) H2O_meta_pop.inp -17.15519747816894 OK ( 11.40 sec) H2O_meta_langevin.inp -17.16840565049915 OK ( 13.47 sec) Au13ico_mtd.inp -433.32355790140309 OK ( 32.90 sec) Au12_rmsd_AB_mtd.inp -397.79481882173650 OK ( 23.78 sec) Au12_rmsd_A_mtd.inp -397.77606915972001 OK ( 23.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-3 (48 of 267) done in 268.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot (67 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328594 OK ( 2.59 sec) H2O_pao_exp.inp -17.202700832967736 OK ( 18.46 sec) H2O_pao_fock.inp -17.202700809208189 OK ( 42.61 sec) H2O_pao_rotinv.inp -17.202692125300928 OK ( 100.42 sec) H2O_pao_eq_prim.inp -17.202700829854230 OK ( 1.23 sec) H2O_pao_gth.inp -17.202684748185966 OK ( 40.41 sec) H2O_pao_exp_cluster.inp -17.202700830166606 OK ( 1.55 sec) H2O_pao_exp_cluster_sp.inp -17.202702680184771 OK ( 1.19 sec) H2O_pao_exp_sp.inp -17.202699850810532 OK ( 1.27 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 38.79 sec) H2O_pao_exp_hybrid.inp -17.202700830086552 OK ( 7.83 sec) H2O_pao_fock_hybrid.inp -17.202700806801037 OK ( 13.04 sec) H2O_pao_rotinv_hybrid.inp -17.202694075895220 OK ( 34.53 sec) H2O_pao_gth_hybrid.inp -17.202681595947020 OK ( 4.82 sec) H2O_ref2.inp -17.202822380855970 OK ( 2.41 sec) H2O_pao_rotinv_restart.inp -17.202811345582010 OK ( 2.51 sec) H2O_pao_check_grad.inp - OK ( 21.38 sec) H2O_pao_mixing.inp -17.204697953018176 OK ( 23.33 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-2 (38 of 267) done in 382.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-1 (68 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.81 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.74 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.09 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-debug (65 of 267) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-1 (69 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-3 cc1.inp -45.38964266770490 OK ( 52.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-3 (60 of 267) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-3 (70 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.95 sec) H2O-6.inp -17.14603641519599 OK ( 0.82 sec) H2-geo-1.inp -0.58531808518551 OK ( 1.29 sec) H2-geo-2.inp -1.12365243716354 OK ( 4.22 sec) H2-geo-3.inp -1.12364549811055 OK ( 3.60 sec) H2-geo-4.inp -1.09108573600829 OK ( 10.22 sec) H2-geo-5.inp -1.15154865139687 OK ( 27.71 sec) Cu.inp -64.51883502594865 OK ( 1.87 sec) H2O-debug-1.inp -8.12084591824403 OK ( 4.21 sec) H2O-debug-2.inp -16.00183627257295 OK ( 2.08 sec) H2O-debug-3.inp -15.74262975093200 OK ( 1.35 sec) H2O-debug-4.inp -15.74262975093200 OK ( 1.72 sec) H2O-debug-5.inp -0.535129866070E+00 OK ( 9.80 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 20.61 sec) H2O-debug-7.inp -34.01122049555200 OK ( 18.05 sec) C2H4-meta.inp -14.34735860769570 OK ( 1.90 sec) test-pdb.inp -115.77996962551737 OK ( 5.37 sec) H2O+SC.inp - OK ( 3.08 sec) spin_restraint.inp -4.63868802467959 OK ( 5.29 sec) H2O-meta_g.inp -17.16168353866064 OK ( 8.21 sec) H2O-meta_hydro.inp -77.65379785768965 OK ( 7.32 sec) H2O-7.inp -17.14737299451041 OK ( 3.04 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 2.43 sec) H2O_wavelet_free2.inp -16.58217277110836 OK ( 2.29 sec) H2O_wavelet_XZ.inp -16.58705134722993 OK ( 2.07 sec) NO2-EFG-1.inp 0.2895206349742363E+00 OK ( 1.70 sec) H2O-8.inp -16.99998002341154 OK ( 1.76 sec) H2O-9.inp -17.16151288984373 OK ( 11.91 sec) H.inp -0.40345508311902 OK ( 1.76 sec) basis_none_1.inp -17.10569678759908 OK ( 23.64 sec) basis_none_2.inp -17.11076726695866 OK ( 18.15 sec) cell-1.inp -21.0495583581 OK ( 1.81 sec) cell-2.inp -21.0496558677 OK ( 1.55 sec) He3_multi_ddapc.inp -7.33496694516747 OK ( 2.74 sec) N.inp -9.66927782045864 OK ( 1.03 sec) N_notfixedMM.inp -9.66080047890016 OK ( 1.04 sec) h2o-otdiag.inp -17.09951347030909 OK ( 5.21 sec) h2o-diag.inp -16.10105776251675 OK ( 0.73 sec) h2o-diag-sub.inp -17.10796281427758 OK ( 1.53 sec) h2o-otdiag-lsd.inp -12.43939517338359 OK ( 5.81 sec) H2O-extpot.inp -17.140002715568308 OK ( 6.32 sec) H-extpot.inp 0.367583149161672 OK ( 2.31 sec) H2O-analytic_vee.inp -17.165089831920287 OK ( 9.60 sec) H2O-read_cube.inp -17.165069594404308 OK ( 6.03 sec) 2H2O_meta_welltemp.inp -34.16302155139822 OK ( 5.26 sec) ND3_meta_welltemp.inp -11.80921591725143 OK ( 2.83 sec) H2O-gapw.inp -17.13880431623733 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-4 (46 of 267) done in 316.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-3 (71 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.92 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.82 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 3.03 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 4.48 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 4.38 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 3.23 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 3.25 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 3.26 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.30 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.53 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.55 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.47 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.38 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.46 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.52 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.52 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 3.38 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 3.17 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.63 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 3.42 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 3.52 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 3.44 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 5.24 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 3.25 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 3.15 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 3.25 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 3.17 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 3.09 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 3.12 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 3.54 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.41 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 3.48 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 3.38 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 3.51 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 3.39 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.93 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.87 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 7.51 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 7.58 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 5.64 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 13.13 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 5.34 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 5.59 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.57 sec) UO2-4x4x4-core-shell-debug.inp 0.000002483712 OK ( 2.25 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.62 sec) UO2-4x4x4-autofit.inp -948.240950199940926 OK ( 1.70 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.27 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.55 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.28 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.28 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.31 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.36 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-7-1 (53 of 267) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-opt (72 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 32.49 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 33.80 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 42.93 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 54.10 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 49.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mom-2 (54 of 267) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-block (73 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 88.50 sec) Ar_2.inp -1055.79170847234172 OK ( 7.75 sec) Ar_3.inp -1055.30526447111356 OK ( 7.42 sec) Al_1_4.inp -8.27931596226251 OK ( 41.14 sec) H_sym.inp - OK ( 3.12 sec) cc1.inp -45.64761389790340 OK ( 54.49 sec) cc2.inp -46.03625569798388 OK ( 57.95 sec) C_bs.inp -11.26359819446581 OK ( 4.38 sec) C_band1.inp -45.08915810850814 OK ( 16.06 sec) C_band2.inp -45.08915810850814 OK ( 15.30 sec) C_band3.inp -45.08903830921223 OK ( 20.41 sec) ccn1.inp 12.8455 OK ( 18.66 sec) ccn2.inp 12.8456 OK ( 24.24 sec) ccn3.inp 3.7586 OK ( 8.53 sec) ccn4.inp 3.7586 OK ( 12.15 sec) cc2_lri.inp -55.63725190861936 OK ( 44.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-2 (37 of 267) done in 442.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ls-rtp (74 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589268 OK ( 12.03 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460367 OK ( 34.08 sec) H2O-ADMMP-OPTX.inp -16.85527517093381 OK ( 4.43 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 5.84 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 39.27 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257214 OK ( 54.78 sec) O2-triplett-ADMMS.inp -31.21968910734036 OK ( 10.87 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-qps (57 of 267) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest-force-mixing (75 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rel h2o-1.inp -75.93975427735364 OK ( 10.56 sec) h2o-2.inp -75.93978939363110 OK ( 10.11 sec) h2o-3.inp -75.94409355376003 OK ( 34.79 sec) h2o-4.inp -75.95928403974020 OK ( 36.49 sec) h2o-5.inp -75.51398967234977 OK ( 34.31 sec) Hg_rel.inp -19596.66535594471861 OK ( 93.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rel (56 of 267) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-xc (76 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 32.76 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 33.01 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 32.93 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 34.05 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 30.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-slab (61 of 267) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-wfn-fitting (77 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672481 OK ( 64.67 sec) H2plus2_implicit_md.inp -0.480570779548552 OK ( 44.21 sec) Hplus_dbl_cstr_md.inp -0.240556884153795 OK ( 24.89 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 26.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-1 (69 of 267) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt (78 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418974 OK ( 18.67 sec) H2-block-02.inp -5.92585104418974 OK ( 18.62 sec) H2-block-03.inp -5.92585104418974 OK ( 18.31 sec) H2-block-04.inp -5.92585104418974 OK ( 17.74 sec) H2-block-05.inp -6.05772455352321 OK ( 4.51 sec) H2-block-06.inp -5.79943194410646 OK ( 38.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-block (73 of 267) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-stda (79 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395035 OK ( 1.30 sec) NO2_lsd.inp -41.80953286582680 OK ( 3.35 sec) Ar-2.inp -21.04944231395035 OK ( 1.48 sec) Ar-3.inp -21.04610871679216 OK ( 1.02 sec) H2O_tddfpt.inp - OK ( 7.67 sec) H2O-tddfpt-saop.inp -17.25120086999110 OK ( 15.21 sec) Ar-4.inp -21.02354170107169 OK ( 2.51 sec) Ar-5.inp -20.99356122927982 OK ( 1.20 sec) pyridine.inp -57.88808976772957 OK ( 2.73 sec) Ar-12.inp -20.98454527375588 OK ( 0.37 sec) Ar-6.inp -63.10192148105105 OK ( 0.93 sec) Ar-7.inp -63.10192148105122 OK ( 0.91 sec) Ar-8.inp -63.10192148105123 OK ( 0.92 sec) Ar-9.inp -63.29915444324045 OK ( 1.20 sec) Ar-10.inp -63.29916456439260 OK ( 1.07 sec) Ar-11.inp -63.29916456439261 OK ( 0.94 sec) Ar-13.inp -21.19887770475322 OK ( 2.75 sec) K2.inp -0.37652979317666 OK ( 2.16 sec) H2.inp -1.06345574964566 OK ( 0.48 sec) H2O-geoopt.inp -17.15265559026900 OK ( 2.95 sec) H2O-fixed.inp -17.15247383327695 OK ( 2.85 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.96 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.95 sec) H2-inpp.inp - OK ( 0.69 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.81 sec) core_pp_1.inp -17.06757316686467 OK ( 0.48 sec) core_pp_2.inp -16.52445511182570 OK ( 0.71 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.20 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.84 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.62 sec) H2O-none.inp -17.64549062000242 OK ( 0.49 sec) H2O-noheader.inp -17.64549062000242 OK ( 0.54 sec) h4.t1.inp -2.09271001057910 OK ( 0.65 sec) h4.t2.inp -1.16908577343932 OK ( 0.86 sec) h4.t3.inp -2.02728809228925 OK ( 0.81 sec) h4.t4.inp 2.20545334174380 OK ( 0.82 sec) h4.t5.inp -2.09271001057910 OK ( 0.65 sec) h2.t1.inp -1.13667556232084 OK ( 8.52 sec) h2.t2.inp -1.13667556232085 OK ( 8.30 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 33.09 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 1.33 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.29 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.30 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.34 sec) Ne_debug.inp -34.33457110264346 OK ( 5.08 sec) ghost_md.inp 0.00000000000000 OK ( 4.21 sec) hf.inp -19.51410572393339 OK ( 0.49 sec) He_PBE.inp -1.14398524502662 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-1 (68 of 267) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-libxc (80 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-1 c_1.inp -45.10384660417697 OK ( 15.26 sec) c_2.inp -45.68042106170503 OK ( 28.95 sec) c_3.inp -45.66762356227648 OK ( 17.98 sec) c_4.inp -45.66762356227648 OK ( 17.64 sec) c_5.inp -46.02680478899993 OK ( 11.23 sec) c_6.inp -45.65758013574231 OK ( 11.45 sec) c_gapw.inp -302.06260708591685 OK ( 29.59 sec) c_gapwxc.inp -45.66746891470722 OK ( 24.73 sec) cn_1.inp -49.27303752712959 OK ( 23.98 sec) c_dos.inp -45.65699752126601 OK ( 68.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kp-1 (59 of 267) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-2 (81 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903308 OK ( 9.66 sec) argon06.inp -85.18920856558694 OK ( 5.71 sec) argon07.inp -85.02497817793868 OK ( 12.04 sec) argon08.inp -85.02306261372489 OK ( 12.01 sec) argon09.inp -85.02787775598836 OK ( 7.15 sec) argon10.inp -85.02786470427093 OK ( 7.22 sec) argon11.inp -84.67837136855141 OK ( 11.89 sec) argon12.inp -84.67843111945272 OK ( 14.82 sec) argon13.inp -84.81673425599622 OK ( 7.67 sec) argon14.inp -84.69943317947231 OK ( 4.42 sec) argon-beef.inp -42.46387625350557 OK ( 20.34 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.62 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.26 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 11.12 sec) dftd3bj_t4.inp -84.2983390350 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-3 (71 of 267) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-1 (82 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 10.08 sec) wfn_mix_1.inp -16.04727679179156 OK ( 4.60 sec) wfn_mix_2.inp -17.19408422718476 OK ( 17.82 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 14.28 sec) wfn_mix_loc-1.inp -16.86459883779043 OK ( 5.42 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 14.75 sec) wfn_mix_loc_mark-1.inp -16.75084004876538 OK ( 3.77 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 12.17 sec) H2O-delta-01.inp -16.81088193411482 OK ( 22.54 sec) H2O-delta-02.inp -17.17819891050897 OK ( 11.56 sec) H2O-delta-03.inp -16.81088185881683 OK ( 22.23 sec) H2O-delta-04.inp -17.17819854564583 OK ( 10.81 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 11.71 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-3 (70 of 267) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-2 (83 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.84 sec) geo_opt_cg_2pnt.inp -35.282422123859661 OK ( 0.77 sec) geo_opt_cg_fit.inp -35.282422125840156 OK ( 1.77 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 1.34 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.46 sec) cell_opt_direct_bfgs.inp -35.644084205321619 OK ( 1.45 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340683 OK ( 1.52 sec) cell_opt_direct_cg_gold.inp -35.644084195146640 OK ( 4.02 sec) cell_opt_direct_lbfgs.inp -35.644084204264772 OK ( 0.75 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653564 OK ( 5.17 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151601717 OK ( 2.60 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939272 OK ( 6.30 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204606798 OK ( 5.14 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084196158886 OK ( 1.95 sec) cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 1.21 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241922 OK ( 0.86 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.92 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.96 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.37 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.97 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 1.24 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578641 OK ( 3.43 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.57 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.58 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395400491972 OK ( 1.51 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426083 OK ( 3.24 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862493197 OK ( 2.33 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395778916525 OK ( 1.53 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265730 OK ( 0.76 sec) cell_sym_cubic.inp -129.122479135876119 OK ( 2.79 sec) cell_sym_hexagonal.inp -129.052065335514726 OK ( 3.34 sec) cell_sym_monoclinic.inp -129.286370223810621 OK ( 3.38 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702924791 OK ( 3.19 sec) cell_sym_none.inp -129.286370226367836 OK ( 3.33 sec) cell_sym_orthorhombic.inp -129.286369453595199 OK ( 3.04 sec) cell_sym_rhombohedral.inp -129.034371050829463 OK ( 2.46 sec) cell_sym_tetragonal_ab.inp -129.236924333138518 OK ( 2.73 sec) cell_sym_tetragonal_ac.inp -129.221950279054965 OK ( 2.62 sec) cell_sym_tetragonal_bc.inp -129.123186086817554 OK ( 2.53 sec) cell_sym_tetragonal.inp -129.236924333138518 OK ( 2.66 sec) cell_sym_triclinic.inp -129.286370226367836 OK ( 3.19 sec) cell_opt_constraint_none.inp -1210.562919202088324 OK ( 2.39 sec) cell_opt_constraint_xy.inp -1210.460826328313715 OK ( 2.60 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-opt (72 of 267) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-12 (84 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 1.04 sec) H+.TI.inp 0.01842623370778 OK ( 0.94 sec) He2H-.inp -0.64219584186814 OK ( 0.82 sec) H+-bloechl.inp 0.01842328533401 OK ( 0.77 sec) He2H-bloechl-md.inp -0.53855807719498 OK ( 1.54 sec) He2H-bloechl.inp -0.33998448719781 OK ( 0.72 sec) H2O-bloechl.inp -17.15579833529079 OK ( 5.28 sec) H2O-bloechl-Spl.inp -17.15578542650801 OK ( 5.39 sec) H2O-bloechl-restraint.inp -17.14839328266481 OK ( 6.42 sec) CN.inp 0.751382 OK ( 0.92 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.89 sec) 2H2O_bsse.inp -0.000221 OK ( 2.38 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.63 sec) 3H2O_bsse.inp -1.271011 OK ( 4.32 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 4.95 sec) OH-H2O-bsse.inp -0.112213 OK ( 11.54 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 1.86 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.41 sec) H2O-ref-1.inp -17.14023455320291 OK ( 2.38 sec) H2O-ref-2.inp -17.14023455845743 OK ( 1.39 sec) H2O-ata.inp -17.14619636210265 OK ( 1.68 sec) CN-lowdin.inp 1.000000 OK ( 0.99 sec) H-ROKS.inp -0.47437344093798 OK ( 1.19 sec) N-ROKS.inp -9.72861898224380 OK ( 1.55 sec) O2-ROKS.inp -31.86289250218327 OK ( 5.01 sec) H+solv1.inp -0.10460403923650 OK ( 3.88 sec) H2O-solv.inp -14.76967241543186 OK ( 3.94 sec) H2O-solv2.inp -14.76967241543186 OK ( 3.83 sec) H2O-xc_none.inp -13.34544293762808 OK ( 3.17 sec) dynamics.inp -15.53408184282747 OK ( 0.75 sec) CH3OH.inp - OK ( 0.95 sec) rsgrid-dist-2.inp -17.15330028606847 OK ( 3.03 sec) rsgrid-dist-3.inp -16.47649111001164 OK ( 4.26 sec) dynamics-2.inp -17.19699427513590 OK ( 4.09 sec) ghost_overlap.inp -17.10554013359481 OK ( 2.80 sec) ghost_overlap_vdw.inp -17.10561530430211 OK ( 2.70 sec) NO2-mulliken.inp 1.000000 OK ( 3.74 sec) NO2-lowdin.inp 1.000000 OK ( 4.10 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 1.42 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242810 OK ( 10.49 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577838 OK ( 34.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-3 (66 of 267) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lvlshift (85 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.75 sec) C2H4.inp -13.40449179131765 OK ( 3.72 sec) He2_ddapc_constraint.inp -5.12409717641075 OK ( 4.79 sec) He2_ddapc_constraint-2.inp -45.93908125617366 OK ( 5.02 sec) He2_ddapc_constraint-3.inp -6.83736408113952 OK ( 6.24 sec) He2_none.inp -5.14307655580263 OK ( 2.44 sec) He2_none_full_all.inp -5.14633419449048 OK ( 6.05 sec) He2_none_full_single.inp -5.14635296460534 OK ( 5.11 sec) He2_none_full_inverse.inp -5.14635321494679 OK ( 4.78 sec) He2_lumos.inp - OK ( 16.36 sec) H2O-geo-ot-evals.inp -16.79779859561370 OK ( 2.23 sec) H2O-geo-ot-mols.inp -33.56384349082442 OK ( 3.96 sec) H2O-geo-ot-pdos.inp -17.11010057083340 OK ( 7.80 sec) H2O-geo-pdos.inp -17.11090886162148 OK ( 6.20 sec) H2O-geo-pdos_comp.inp -17.11090886166303 OK ( 11.09 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083340 OK ( 12.71 sec) H2O-geo-pdos_comp_list.inp -17.11090886166303 OK ( 10.55 sec) H2O-geo-ot-lumo-all.inp -17.08951226957493 OK ( 7.24 sec) sic_ddapc_rt.inp -13.49756236391684 OK ( 2.39 sec) He2_ddapc_constraint-4.inp -5.11306984458387 OK ( 4.79 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 19.98 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115973 OK ( 10.84 sec) sic_energy.inp -16.68885651353140 OK ( 1.03 sec) C2H4-elf.inp -13.40989428421631 OK ( 2.30 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.45 sec) He_a_xz.inp -2.79892418663801 OK ( 0.45 sec) He_a_yz.inp -2.79892418663801 OK ( 0.45 sec) He_a_xy.inp -2.79892418663801 OK ( 0.45 sec) He_a_x.inp -2.79892988624922 OK ( 0.47 sec) He_a_y.inp -2.79892988624922 OK ( 0.48 sec) He_a_z.inp -2.79892988624922 OK ( 0.52 sec) H2O-geo-dos-1.inp -17.11090886164505 OK ( 6.59 sec) H2O-geo-dos-2.inp -17.11090886164505 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot (67 of 267) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-plus_u (86 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.79 sec) ch2o-2.inp -5.75087368892707 OK ( 0.29 sec) ch2o-3.inp -5.75463060809440 OK ( 0.94 sec) H+.inp 0.23499952945092 OK ( 1.07 sec) ch2o-4.inp -5.75087369849488 OK ( 0.87 sec) ch2o-5.inp -5.75463063389099 OK ( 2.74 sec) ch2o.inp -5.75087391751537 OK ( 0.26 sec) ch2o-r.inp -5.75087391754637 OK ( 0.18 sec) ch2o-p.inp -5.75087391754637 OK ( 0.26 sec) co.inp -5.04980895105760 OK ( 0.17 sec) h2o-1.inp -130.55701160134808 OK ( 4.44 sec) h2o-2.inp -130.54671457543006 OK ( 3.32 sec) h2o-3.inp -130.53135445145836 OK ( 3.98 sec) h2o-4.inp -130.55701202522698 OK ( 4.46 sec) h2o.inp -130.41378131485655 OK ( 1.87 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 4.53 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.51 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.40 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.50 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.45 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.34 sec) h2o-5.inp -130.55701160134808 OK ( 4.93 sec) test-lsd.inp -5.75878702495209 OK ( 1.78 sec) fa_atprop.inp -5.75463073188988 OK ( 0.72 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.21 sec) h2o_atprop.inp -130.55609411129308 OK ( 13.87 sec) h2o_md.inp -130.43511524968508 OK ( 8.10 sec) h2o_emd.inp -4.06522754234819 OK ( 5.90 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.08 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 8.13 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 4.13 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.13 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.52 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.25 sec) h2o_disp3.inp -130.76542984866680 OK ( 9.83 sec) h2o-6.inp -131.25337252595827 OK ( 9.08 sec) h2o-7.inp -131.26536755467680 OK ( 13.16 sec) h2o-atprop1.inp -130.77763634728416 OK ( 13.45 sec) h2o-atprop2.inp -131.68099550861834 OK ( 13.40 sec) h2o-atprop3.inp -131.33465894123026 OK ( 9.60 sec) c_kp1.inp -13.76936383448731 OK ( 20.15 sec) c_kp2.inp -13.76786043591555 OK ( 14.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-scc (63 of 267) done in 239.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-3 (87 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.91 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.57 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 8.90 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 8.80 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.81 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.97 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 8.88 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.75 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.94 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 5.37 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 8.44 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt (78 of 267) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-4 (88 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055961 OK ( 8.00 sec) H2O-ls-emd-ewindow.inp 0.05293807927570 OK ( 5.83 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 2.82 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 3.09 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 5.35 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 1.42 sec) H2O-ls-emd-scf-restart.inp -17.08906866055961 OK ( 2.06 sec) H2O-ls-emd-mcweeny.inp -17.08906866055962 OK ( 6.92 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336604 OK ( 2.24 sec) emd-KG.inp -18.11820168769542 OK ( 4.03 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 3.84 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 3.54 sec) H2O-ls-emd-mixing.inp -17.08894042536581 OK ( 13.13 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816873 OK ( 100.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ls-rtp (74 of 267) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-1 (89 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.93 sec) base2.inp -4.08611630192435 OK ( 16.23 sec) base3.inp -4.08519715577319 OK ( 31.35 sec) str1.inp -4.08612900850098 OK ( 16.02 sec) str2.inp -32.67544573650540 OK ( 87.42 sec) str3.inp -4.08521550626912 OK ( 96.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-scc-2 (64 of 267) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw-ic-model (90 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 134.21 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 30.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest-force-mixing (75 of 267) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-md (91 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227502 OK ( 32.18 sec) C-HF-q4-semi.inp 7.4532330444 OK ( 14.36 sec) C-rsPBE-q4-semi.inp 7.3738759139 OK ( 15.22 sec) C-rsPBE-q4-num.inp 7.3738759904 OK ( 9.93 sec) C-rsPBE-q4-num-herm.inp 7.3738759238 OK ( 6.93 sec) H-B3LYP-q1.inp 2.5428629564 OK ( 26.66 sec) O-B97-q6.inp 30.4819187893 OK ( 23.24 sec) O-PBE0-q6.inp 2055.4451963789 OK ( 61.31 sec) O_KG.inp 0.9385716533E-01 OK ( 0.12 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.13 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.45 sec) C_nlcc_3.inp 21.5251200397 OK ( 9.59 sec) C_nlcc_4.inp 1463.9165946672 OK ( 51.51 sec) upf1.inp -5.352864657647 OK ( 0.77 sec) upf2.inp -5.363886120382 OK ( 0.61 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.14 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.60 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.62 sec) C_grb.inp -5.360945665362 OK ( 0.77 sec) Li_NLCC.inp 0.5527955347 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-pseudo (62 of 267) done in 281.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-1 (92 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.06 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.06 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443195051 OK ( 22.59 sec) 3H2_PBE.inp -0.79527067237614 OK ( 39.08 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 23.31 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 40.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-xc (76 of 267) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-mp2 (93 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 28.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw-ic-model (90 of 267) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-2 (94 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071326 OK ( 16.85 sec) CH3-PBE0.inp -7.36936246287974 OK ( 13.45 sec) CH3-PBE0_TC.inp -7.35880126707151 OK ( 27.38 sec) CH4-HSE06.inp -8.07752172778789 OK ( 10.92 sec) CH4-HSE06_2.inp -8.07752172778789 OK ( 11.14 sec) CH4-HSE06_TC_2.inp -8.07752172778789 OK ( 16.52 sec) CH4-rsLDA.inp -8.07876568953415 OK ( 12.34 sec) CH4-PBE0.inp -8.07859057522757 OK ( 8.71 sec) CH4-PBE0_TC.inp -8.06493647354305 OK ( 16.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-wfn-fitting (77 of 267) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nonortho (95 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 17.93 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 18.77 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 18.00 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783200 OK ( 19.83 sec) si8_lsd_broy_stm.inp -30.92831595126395 OK ( 9.28 sec) si8_lsd_broy_wc_ene.inp 1440.4655686114 OK ( 7.69 sec) si8_lsd_broy_wc.inp 2032.3788472502 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-2 (83 of 267) done in 108.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 9.00 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 22.88 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 6.07 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.42 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.52 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 5.08 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 10.47 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 4.77 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.74 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 5.65 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.47 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 6.04 sec) water_xTB.inp 0.185374E+00 OK ( 16.50 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 17.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-tddfpt-stda (79 of 267) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-4 (96 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest (97 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 15.02 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 14.99 sec) c2h2-gpw-off.inp -12.47387109223784 OK ( 14.66 sec) c2h2-gpw-off.inp 0.261219 OK ( 14.56 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 14.71 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 14.47 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 14.49 sec) c2h2-gpw-restore.inp 0.261219 OK ( 14.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lvlshift (85 of 267) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-7-2 (98 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887048 OK ( 51.27 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 55.61 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 29.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-2 (81 of 267) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-uks-1 (99 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 8.29 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826017 OK ( 6.14 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542262 OK ( 6.26 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826017 OK ( 5.81 sec) MD-1.inp -8.09070010111085 OK ( 23.32 sec) MD-2_OT.inp -8.08815690678412 OK ( 22.55 sec) MD-2_no_OT.inp -8.08817594713598 OK ( 23.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-4 (88 of 267) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-periodic (100 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314649 OK ( 0.75 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 10.46 sec) H2O-qmmm-gauss-2.inp -16.86188849952111 OK ( 1.69 sec) H2O-qmmm-gauss-3.inp -16.83342020737277 OK ( 1.93 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.28 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 1.52 sec) H2O-qmmm-gauss-6.inp -16.78375982393608 OK ( 1.59 sec) H2O-qmmm-gauss-7.inp -16.89896479548617 OK ( 1.56 sec) H2O-qmmm-gauss-8.inp -16.87501328403209 OK ( 1.57 sec) H2O-qmmm-gauss-9.inp -16.69361998788433 OK ( 1.35 sec) H2O-qmmm-gauss-10.inp -16.76034008277712 OK ( 1.11 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.03 sec) H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 1.55 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 3.72 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 2.48 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 7.11 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 1.58 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.98 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.91 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 4.94 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.97 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 27.54 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357937 OK ( 39.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-1 (82 of 267) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-4 (101 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581183 OK ( 6.10 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 7.94 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455466 OK ( 7.10 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 15.72 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581183 OK ( 4.60 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715268 OK ( 5.96 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 14.62 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 3.67 sec) diamond_br89_libxc_uks.inp -11.06581614908315 OK ( 47.16 sec) diamond_br89_libxc.inp -11.06581614908315 OK ( 23.75 sec) H2O-tpss_lsd.inp -34.34060245665611 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-libxc (80 of 267) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw (102 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 3.72 sec) H2O-rks-otcg.inp 0.00810424620524 OK ( 5.13 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 3.76 sec) H2O-uks-otcg.inp 0.00708256745101 OK ( 6.97 sec) H2O-rks-diag-mulliken.inp 0.04016461164771 OK ( 3.79 sec) H2O-rks-otcg-mulliken.inp 0.04016161480738 OK ( 5.44 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 3.88 sec) H2O-uks-otcg-mulliken.inp 0.04340807277317 OK ( 6.08 sec) H2O-rks-diag-lowdin.inp 0.03063888608613 OK ( 1.69 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.63 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 2.35 sec) H2O-uks-otcg-lowdin.inp 0.03279099850845 OK ( 2.86 sec) H2O-rks-u_ramping.inp 0.04016157906109 OK ( 11.29 sec) H2O-uks-u_ramping.inp 0.04016672562437 OK ( 18.67 sec) H2O-rks-u_ramping_reset.inp 0.04016030369888 OK ( 14.81 sec) H2O-uks-u_ramping_reset.inp 0.04016518519009 OK ( 24.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-plus_u (86 of 267) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-6 (103 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012311 OK ( 31.16 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 25.23 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 4.34 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 19.50 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 56.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-3 (87 of 267) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-1 (104 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361449 OK ( 21.68 sec) almo-md-full-x-then-scf.inp -136.986095054991978 OK ( 33.06 sec) almo-md-no-aspc.inp -136.473484272127507 OK ( 11.65 sec) xalmo-scf-md.inp -136.705599283542085 OK ( 22.71 sec) almo-md.inp -136.622582484208408 OK ( 12.64 sec) almo-md-wannier.inp -136.473478973445538 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-md (91 of 267) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-cdft (105 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.82 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.95 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.30 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.27 sec) water_massive.inp -0.643671130135E+01 OK ( 1.12 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.95 sec) acn-3.inp - OK ( 1.20 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.36 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.35 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.42 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.33 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.56 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.64 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.08 sec) test_pair.inp -0.138093943980071 OK ( 0.12 sec) test_ub1.inp 3.217393655177664 OK ( 0.06 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 2.25 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.82 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.85 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.70 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.34 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.37 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.66 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.63 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.73 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.70 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.40 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.37 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.35 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.36 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.42 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.66 sec) interface.inp -0.582242994901E+00 OK ( 0.24 sec) interface-2.inp - OK ( 0.23 sec) mfi_geo.inp 0.1229559807 OK ( 1.28 sec) mfi_geo2.inp 0.0119785072 OK ( 2.21 sec) mfi_geo3.inp 0.0000039863 OK ( 2.59 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.17 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.21 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.13 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.25 sec) argon_opt_cell.inp -0.1961398027 OK ( 35.28 sec) argon_opt_cell_ks.inp -0.1951724746 OK ( 28.71 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 2.25 sec) Si_tersoff.inp -4.9278652447 OK ( 3.95 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.86 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.91 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.38 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.33 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-12 (84 of 267) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-2-2 (106 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877234 OK ( 16.77 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 3.47 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399840525 OK ( 11.04 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 7.05 sec) opt_basis_O_ext_init.inp -0.09704622625774 OK ( 13.46 sec) opt_basis_O_auto_gen.inp -0.09700205226549 OK ( 14.80 sec) opt_basis_O_num_func.inp -0.09706605803030 OK ( 13.12 sec) RI_MP2_CH3_auto.inp -7.283986189880471 OK ( 7.12 sec) RI_MP2_H2O_svd.inp -17.049450979836426 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-mp2 (93 of 267) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-1 (107 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.14 sec) Ag.inp -5315.691187428911 OK ( 0.62 sec) Al.inp -242.815232497788 OK ( 0.37 sec) Am.inp -30427.792798441951 OK ( 0.73 sec) Ar.inp -526.694446799818 OK ( 0.34 sec) As.inp -2260.822276847688 OK ( 0.51 sec) At.inp -21838.167125322681 OK ( 0.11 sec) Au.inp -19017.203789898009 OK ( 0.23 sec) Ba.inp -8135.267022793061 OK ( 0.19 sec) Be.inp -12.028666750855 OK ( 0.10 sec) Bi.inp -21538.492056252599 OK ( 0.83 sec) B.inp -24.642996122822 OK ( 0.42 sec) Bk.inp -29092.102935137067 OK ( 0.40 sec) Br.inp -2573.230344502083 OK ( 0.11 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522528 OK ( 0.07 sec) Ce.inp -7580.953295739564 OK ( 0.34 sec) Cf.inp -32945.088998310450 OK ( 0.19 sec) C.inp -37.800453482379 OK ( 0.32 sec) Cl.inp -12.014421996940 OK ( 0.14 sec) Cm.inp -32145.587504855070 OK ( 0.18 sec) Co.inp -1380.064008932947 OK ( 0.33 sec) Cr.inp -1048.280115347612 OK ( 0.36 sec) Cs.inp -7783.852858866982 OK ( 0.53 sec) Cu.inp -1660.947580362264 OK ( 0.58 sec) Dy.inp -12424.359254432246 OK ( 0.46 sec) Er.inp -13365.376348109572 OK ( 0.38 sec) Es.inp -28975.418149043006 OK ( 0.07 sec) Eu.inp -11038.900942216102 OK ( 0.45 sec) Fe.inp -1269.185907354048 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344670 OK ( 0.38 sec) Fr.inp -24256.533496930373 OK ( 0.43 sec) Ga.inp -141.305136524845 OK ( 0.16 sec) Gd.inp -10382.687670791549 OK ( 0.35 sec) Ge.inp -2076.605271023541 OK ( 0.79 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084746 OK ( 0.26 sec) Hg.inp -18489.969415112224 OK ( 0.82 sec) H.inp -0.457648648451 OK ( 0.06 sec) Ho.inp -12061.463640656366 OK ( 0.43 sec) I.inp -6277.337937891361 OK ( 0.05 sec) In.inp -5742.002592064514 OK ( 0.47 sec) Ir.inp -16809.392853649275 OK ( 0.59 sec) K.inp -599.894767798057 OK ( 0.07 sec) Kr.inp -1202.238539503367 OK ( 0.15 sec) La.inp -8907.178393447972 OK ( 0.15 sec) Li.inp -7.448964316275 OK ( 0.06 sec) Lr.inp -33560.761446558667 OK ( 0.24 sec) Lu.inp -13847.754838319990 OK ( 0.18 sec) Md.inp -32034.920390459065 OK ( 0.25 sec) Mg.inp -199.838235999810 OK ( 0.07 sec) Mn.inp -1148.426745992359 OK ( 0.30 sec) Mo.inp -7.280764062212 OK ( 0.13 sec) Na.inp -162.164361900050 OK ( 0.85 sec) Nb.inp -3788.706944734592 OK ( 0.30 sec) Nd.inp -9285.360557295473 OK ( 0.85 sec) Ne.inp -128.741292431383 OK ( 0.63 sec) Ni.inp -1507.584369129007 OK ( 0.62 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846919 OK ( 0.17 sec) Np.inp -26324.227023421783 OK ( 0.17 sec) O.inp -74.916452218172 OK ( 0.14 sec) Os.inp -16293.593739778873 OK ( 0.33 sec) Pa.inp -25009.637645804218 OK ( 0.33 sec) Pb.inp -19523.620036653592 OK ( 0.58 sec) Pd.inp -4937.941493761919 OK ( 0.65 sec) P.inp -341.025422074612 OK ( 1.02 sec) Pm.inp -9651.249736044898 OK ( 0.40 sec) Po.inp -20670.502303047499 OK ( 0.37 sec) Pr.inp -8895.969300207915 OK ( 0.23 sec) Pt.inp -16995.855824396443 OK ( 0.23 sec) Pu.inp -27028.459891878887 OK ( 0.68 sec) Ra.inp -14723.104398983745 OK ( 0.13 sec) Rb.inp -2936.319637163682 OK ( 0.51 sec) Re.inp -15779.783125021531 OK ( 0.19 sec) Rh.inp -4682.991529519679 OK ( 0.12 sec) Rn.inp -21819.776384259407 OK ( 0.87 sec) Ru.inp -4438.882360361498 OK ( 0.35 sec) Sb.inp -6310.230407621431 OK ( 0.31 sec) Sc.inp -758.665287388327 OK ( 0.24 sec) Se.inp -2401.120959563858 OK ( 0.46 sec) Si.inp -289.360567005379 OK ( 0.31 sec) S.inp -398.093297681922 OK ( 0.35 sec) Sm.inp -10038.122558654821 OK ( 0.63 sec) Sn.inp -6019.814831869664 OK ( 0.34 sec) Sr.inp -3129.388218546491 OK ( 0.26 sec) Ta.inp -14795.474901677377 OK ( 0.41 sec) Tb.inp -11229.649115708398 OK ( 0.23 sec) Tc.inp -4206.714144398897 OK ( 0.19 sec) Te.inp -6614.277191170415 OK ( 0.48 sec) Th.inp -24362.665311389988 OK ( 0.61 sec) Ti.inp -849.069869775764 OK ( 0.42 sec) Tl.inp -18964.980392422698 OK ( 0.19 sec) Tm.inp -12943.673231341234 OK ( 0.64 sec) U.inp -25598.130377186135 OK ( 1.10 sec) V.inp -941.660675122607 OK ( 0.09 sec) W.inp -15283.018032218457 OK ( 0.40 sec) Xe.inp -5307.534782330827 OK ( 0.32 sec) Yb.inp -13395.794054369169 OK ( 0.22 sec) Y.inp -3333.557345854183 OK ( 0.18 sec) Zn.inp -1699.535304184785 OK ( 0.13 sec) Zr.inp -3536.662607697583 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-1 (89 of 267) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-1 (108 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nonortho graphite.inp -0.195249325153E+02 OK ( 2.15 sec) graphite2.inp -0.197272966931E+02 OK ( 2.17 sec) graphite3.inp -0.195249325153E+02 OK ( 2.10 sec) graphite-stm.inp - OK ( 16.25 sec) graphite-lumo.inp -15.517030 OK ( 4.22 sec) graph_b111.inp 2.15956187930E+01 OK ( 19.57 sec) graph_b111_gapw.inp 1.70660769660E+01 OK ( 43.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nonortho (95 of 267) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-4 (109 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 1.95 sec) H2_pao_exp.inp -1.160920889695268 OK ( 25.84 sec) H2_pao_fock.inp -1.160920879103025 OK ( 23.77 sec) H2_pao_rotinv.inp -1.160920882476551 OK ( 6.66 sec) H2_pao_gth.inp -1.160920853935901 OK ( 15.16 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 10.05 sec) H2_pao_exp_checkgrad.inp - OK ( 3.48 sec) H2_pao_fock_checkgrad.inp - OK ( 6.75 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.41 sec) H2_pao_gth_checkgrad.inp - OK ( 13.29 sec) H2_pao_fock_checkforces.inp - OK ( 6.68 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.65 sec) H2O_hybrid_ML.inp -17.187378917654708 OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-1 (92 of 267) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kind (110 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.32 sec) CH4-PBE0_TC.inp -7.94392207394997 OK ( 7.46 sec) CH3-PBE0_TC.inp -7.34351803811809 OK ( 9.03 sec) CH3-PBE0_TC_LRC.inp -7.35848767039030 OK ( 13.13 sec) CH4-PBE0_TC_LRC.inp -7.96099821193448 OK ( 9.36 sec) farming-1.inp - OK ( 14.95 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853352 OK ( 1.90 sec) Ne-periodic-shortrange.inp -772.98184640121087 OK ( 14.19 sec) wB97X-V.inp -1.11098988553847 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-4 (101 of 267) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-polar (111 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/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 ( 0.35 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.57 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.59 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.64 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.79 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.59 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.64 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.78 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.79 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.81 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788053 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.38 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.73 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.18 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.92 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220080 OK ( 1.60 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.54 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101262 OK ( 1.12 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.69 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.37 sec) UO2-2x2x2-cascade-1.inp -77.223324647984811 OK ( 3.02 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114723 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.59 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.18 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.35 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070651 OK ( 0.39 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853711 OK ( 6.14 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850187 OK ( 0.44 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854734 OK ( 0.38 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.15 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.70 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.97 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.69 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-7-2 (98 of 267) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-5 (112 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.36 sec) mol.inp -0.713831957463E+02 OK ( 26.79 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.61 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.57 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.09 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.15 sec) water_3_fdbg.inp -348.94150458005106 OK ( 3.49 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.92 sec) water_3_full.inp -12.8190719912 OK ( 2.06 sec) water_3_full_num.inp -12.8190719693 OK ( 2.02 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 9.65 sec) water_3_walls.inp -0.127764135533E+02 OK ( 9.23 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 9.73 sec) zwitt.inp -0.336338875788E+02 OK ( 7.84 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 9.99 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 10.28 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 10.88 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 11.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest (97 of 267) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-1 (113 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560477 OK ( 6.72 sec) almo-no-deloc.inp -137.557304847837116 OK ( 5.81 sec) s-almo-no-deloc.inp -376.100811039360394 OK ( 9.09 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340424 OK ( 10.03 sec) FH-chain.inp -98.108319996507873 OK ( 8.79 sec) ion-pair.inp -115.006279639495943 OK ( 67.21 sec) LiF.inp -127.539319485676941 OK ( 20.94 sec) zero-electron-frag.inp -98.728605260075298 OK ( 13.60 sec) matrix-iterate.inp -127.379124535160543 OK ( 26.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-2 (94 of 267) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-2 (114 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.62 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.56 sec) H2O-coul-0.inp -76.02314790926960 OK ( 2.70 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.77 sec) CH3-trunc-auto.inp -39.13005530524275 OK ( 5.77 sec) CH3-trunc-1.inp -39.36116309744165 OK ( 6.75 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 13.16 sec) CH3-coul-0.inp -39.39910229689070 OK ( 6.34 sec) h2o-respa.inp -76.02310918725244 OK ( 33.62 sec) h2o-respa_restart.inp -76.02267217093626 OK ( 22.38 sec) H2O-id-auto.inp -88.00800458675083 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-periodic (100 of 267) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-1 (115 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-4 CO.inp -111.98853660284671 OK ( 1.72 sec) CO_xastpxfh.inp -92.34078808074970 OK ( 4.87 sec) CO_xastpxfh_locall.inp -92.76703520816365 OK ( 6.39 sec) CO_xastpxfh_150Ry.inp -92.84739365620159 OK ( 7.59 sec) CO_xastpxfh_pdos.inp -92.34078808074970 OK ( 6.86 sec) H2O_gpw.inp -17.10774257570863 OK ( 7.16 sec) Ne-BP.inp -128.04346037104037 OK ( 6.56 sec) H2O_gpw_full_gapw.inp -17.10774257570863 OK ( 6.49 sec) H2O_Onopaw.inp -17.10774257570863 OK ( 6.58 sec) H2O_allnopaw.inp -16.14000416638185 OK ( 38.44 sec) H2O_Hnopaw_pp.inp -14.67461500144393 OK ( 1.14 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.03 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.29 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.47 sec) H2O_Onopaw_gop.inp -17.10699808931171 OK ( 5.78 sec) Fe.inp -1169.32261586006007 OK ( 1.41 sec) H2O_constant_extpot_GAPW.inp -17.15693243216118 OK ( 6.78 sec) H2O_uniform_efield_GAPW.inp -17.15696477358676 OK ( 8.85 sec) O2_xas_beta_spin.inp -20.79715367779685 OK ( 12.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-4 (96 of 267) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-4 (116 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/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 ( 11.14 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 10.05 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.37 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 10.72 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 11.14 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 11.05 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 10.92 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 10.25 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 10.96 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 11.53 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 10.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-uks-1 (99 of 267) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-4 (117 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942818 OK ( 4.45 sec) HeH-water-cdft-state-1.inp - OK ( 21.57 sec) HeH-water-cdft-state-2.inp - OK ( 14.28 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 6.28 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 9.04 sec) HeH-water-mixed-cdft-3.inp -2.564762048322885 OK ( 16.34 sec) HeH-water-mixed-cdft-4.inp -2.564762047969820 OK ( 23.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-cdft (105 of 267) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-3 (118 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.15 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.12 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.32 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.06 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.14 sec) no-gapw-1.inp 0.239535E+04 OK ( 10.45 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.54 sec) no-gapw-3.inp 0.135134E+05 OK ( 5.68 sec) no-gapw-4.inp 0.329471E+03 OK ( 9.36 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.27 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.17 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.25 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 11.20 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 11.15 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.56 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.90 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.80 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.69 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 2.33 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.98 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.94 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-6 (103 of 267) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-2 (119 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725426708 OK ( 12.30 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266038 OK ( 13.93 sec) Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 27.44 sec) Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 26.71 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 3.64 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 3.31 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550850 OK ( 8.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-1 (108 of 267) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-3 (120 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005919 OK ( 13.49 sec) H2_dist_0.9_pao.inp -1.153696829899785 OK ( 14.59 sec) H2_dist_1.2_pao.inp -1.105593015895767 OK ( 12.44 sec) H2_dist_0.9_GP.inp -1.153605590905807 OK ( 1.11 sec) H2_dist_0.9_NN.inp -1.153602373736987 OK ( 3.88 sec) H2_dist_0.9_LAZY.inp -1.153510619361520 OK ( 1.09 sec) H2_GP_pot_checkforces.inp - OK ( 8.21 sec) H2_GP_overlap_checkforces.inp - OK ( 7.40 sec) H2_GP_r12_checkforces.inp - OK ( 7.77 sec) H2_LAZY_checkforces.inp - OK ( 8.01 sec) H2_NN_r12_checkforces.inp - OK ( 10.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-4 (109 of 267) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hole-funct (121 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-1 H2O.inp -17.13993294347299 OK ( 2.23 sec) H2O-print.inp -17.13993294347299 OK ( 6.10 sec) H2O-OT-1.inp -17.13993288711865 OK ( 2.85 sec) H2O-OT-2.inp -17.13993271169242 OK ( 2.45 sec) H2O-OT-3.inp -17.14010565296124 OK ( 8.00 sec) H2O-OT-4.inp -17.13983663796174 OK ( 1.54 sec) H2O-OT-5.inp -17.14028120016565 OK ( 0.84 sec) H2O-OT-6.inp -17.14023441038936 OK ( 4.42 sec) H2-1.inp -0.81434928939898 OK ( 3.47 sec) H2-2.inp -0.80551808334131 OK ( 2.66 sec) H2-3.inp -0.81893458480549 OK ( 3.30 sec) Ar-14.inp -20.95260103651522 OK ( 0.53 sec) Ar-15.inp -20.94915328744420 OK ( 0.78 sec) Ar-16.inp -20.95260103651522 OK ( 0.53 sec) Ar-17.inp -20.94915310647788 OK ( 0.63 sec) Ar-18.inp -20.95260103651522 OK ( 0.58 sec) Ar-19.inp -20.94915329488905 OK ( 0.74 sec) Ar-20.inp -20.95260103651522 OK ( 0.55 sec) Ar-21.inp -20.94915329581137 OK ( 0.73 sec) H2O-7.inp -16.61131960956055 OK ( 0.76 sec) H2O-8.inp -16.81098263922691 OK ( 3.15 sec) H2O-9.inp -16.81101028393628 OK ( 1.80 sec) H2O-10.inp -16.81101154661029 OK ( 1.99 sec) H2O-OT-ASPC-1.inp -17.13993294752108 OK ( 4.38 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 3.46 sec) H2O-OT-ASPC-3.inp -17.13994199189046 OK ( 4.78 sec) H2O-OT-ASPC-4.inp -17.13994198373834 OK ( 4.47 sec) H2O-OT-ASPC-5.inp -17.13993068768178 OK ( 2.57 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 2.32 sec) H2O-bs_input.inp -17.13993294347299 OK ( 2.20 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 5.06 sec) H2O-broyden-2.inp -17.16049547839554 OK ( 4.00 sec) H2O-inverse_up.inp -17.14017488222620 OK ( 3.96 sec) H2O-magnetic.inp 0.00000000 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-1 (104 of 267) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/MC/regtest (122 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kind ch2o_1.inp -22.56644338703115 OK ( 1.08 sec) ch2o_2.inp -22.56644338703115 OK ( 1.08 sec) ch2o_3.inp -59.93603129436962 OK ( 1.14 sec) ch2o_4.inp -59.93603129436962 OK ( 1.06 sec) ch2o_5.inp -22.56644338703115 OK ( 1.07 sec) ch2o_6.inp -59.93603129436962 OK ( 1.14 sec) ch2o_7.inp -22.56644338703115 OK ( 1.11 sec) ch2o_8.inp -22.56644338703115 OK ( 1.09 sec) ch2o_9.inp -22.56644338703115 OK ( 1.01 sec) H2_upf.inp -1.13501867061727 OK ( 13.92 sec) H2O_upf.inp -17.11482869862516 OK ( 23.45 sec) CH2O_upf.inp -22.74201145775044 OK ( 29.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-kind (110 of 267) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-2 (123 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488256950 OK ( 4.66 sec) ZrF2-PM6.inp -986.05934590967706 OK ( 1.85 sec) Hg_cat.inp -17.60873200000000 OK ( 0.40 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.12 sec) Fe2.inp -841.18110698087833 OK ( 0.49 sec) FeC.inp -545.05816363206486 OK ( 0.63 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.63 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.40 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.58 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341988 OK ( 4.39 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488256950 OK ( 4.73 sec) CH3Cl2.inp -675.24590158166939 OK ( 2.91 sec) c2h5cl.inp -567.95662868872773 OK ( 25.43 sec) sio2.inp -655.26147156431955 OK ( 8.26 sec) stp1.inp -1789.84713338782808 OK ( 0.40 sec) stp2.inp -1866.80999960499707 OK ( 0.63 sec) stp3.inp -1830.57737362865964 OK ( 0.51 sec) stp4.inp -1855.59205973407984 OK ( 0.45 sec) stp6.inp -1789.84713338782808 OK ( 0.45 sec) scan_zn_1w_cp2k.inp -282.31129947389377 OK ( 4.86 sec) zn_1w_debug.inp -329.29454943701990 OK ( 24.66 sec) H2O-32.inp -10178.11028409525898 OK ( 8.11 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.83 sec) 2h2o_disp1.inp -649.05174548613320 OK ( 0.34 sec) 2h2o_disp2.inp -649.05174548613320 OK ( 0.34 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-2-2 (106 of 267) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-bs (124 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 22.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sccs-2 (119 of 267) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-filtermat (125 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276505 OK ( 11.68 sec) CH3_GPW.inp -7.299545357478634 OK ( 19.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-3 (118 of 267) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-4 (126 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.95 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 20.43 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 4.17 sec) H2O_md_polar.inp 0.635317998131 OK ( 44.88 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.43 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.47 sec) h2o_LRraman_LRI.inp 0.004262544886 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-polar (111 of 267) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-7 (127 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414023 OK ( 1.49 sec) H2O-gapw-all.inp -75.88129901177506 OK ( 1.80 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.72 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.84 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.69 sec) H2O-gapwxc-gth.inp -17.16421780562360 OK ( 3.35 sec) H2S-gapw.inp -11.26886317831729 OK ( 1.25 sec) HF_gapw_all_LB.inp -98.78814781392668 OK ( 2.11 sec) OF_gapw_all_lsd_LB.inp -174.10093734929279 OK ( 4.13 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.82 sec) He2-all.inp -5.00398521082512 OK ( 1.33 sec) He2-all-md.inp -5.02915069982151 OK ( 7.75 sec) H2O-gapw-gth-pvh.inp -17.16034506414023 OK ( 1.66 sec) H2O-gapw-all_noortho.inp -75.88145710711734 OK ( 2.76 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.95 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.15 sec) Be_GAPW.inp -14.78558413889586 OK ( 0.99 sec) Na_atom.inp -154.80563563673749 OK ( 17.25 sec) h2o_dist.inp -17.10541211309398 OK ( 3.78 sec) H2S-gapw-gop.inp -11.25667348799458 OK ( 3.30 sec) H2S-gapw-ot.inp -11.03318649928837 OK ( 1.48 sec) H2S-gapw-gop-ot.inp -11.25777225805304 OK ( 3.69 sec) xrd.inp - OK ( 2.12 sec) HF_gapw_TPSS.inp -100.48684877591552 OK ( 89.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw (102 of 267) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-pol (128 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 17.62 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.25 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.76 sec) arginine.inp 0.109450724370E+00 OK ( 0.67 sec) arginine0.inp 0.115267385339E+00 OK ( 0.52 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.47 sec) water_reord.inp 0.183700943310E-02 OK ( 1.65 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.70 sec) liquid.inp -0.857747949868E+02 OK ( 1.74 sec) wat125.inp -0.201482786158E+01 OK ( 0.76 sec) wat125_Tanneal.inp 125.766658 OK ( 0.61 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.60 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.72 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.25 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.26 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.53 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.18 sec) acn-2.inp - OK ( 1.19 sec) H2OFe-5_75-2.inp - OK ( 0.56 sec) I3.inp 0.130398739829E+02 OK ( 0.32 sec) water_tip4p.inp -0.111390529409E-01 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-5 (112 of 267) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-6 (129 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-1 CO.inp -110.24233125201292 OK ( 0.90 sec) CO_xastphh.inp -100.25171072116412 OK ( 1.91 sec) CO_xastphh_r.inp -90.51322995242269 OK ( 3.75 sec) CO_xastpfh.inp -79.09997117400121 OK ( 4.80 sec) CH3SH_xastpfh_overlap.inp -430.51912534155133 OK ( 36.80 sec) CH3SH_xastpfh_list.inp -430.51907934798231 OK ( 10.77 sec) c8_pmix_gapw_all.inp -302.63376739633344 OK ( 13.92 sec) c8_pmix_gapw_all_xashh.inp -297.77088288743829 OK ( 10.70 sec) c8_broy_gapw_all.inp -303.76231051467425 OK ( 3.01 sec) c8_broy_gapw_all_xashh.inp -296.95066303778907 OK ( 27.20 sec) CO_xastpfh_gsot.inp -79.09997113686438 OK ( 7.24 sec) CO_xastpflex.inp -104.77564814878409 OK ( 20.43 sec) CO_xastpflex_c0.3l0.7.inp -96.35021312089465 OK ( 3.08 sec) CO_xastpflex_c0.3.inp -96.24333752598197 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-1 (107 of 267) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-2 (130 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.75 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.79 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.24 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.49 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 5.08 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.22 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 5.28 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.76 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.08 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.52 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.57 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.09 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.72 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.63 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 18.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-1 (113 of 267) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-2-1 (131 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844039 OK ( 5.23 sec) almo-guess.inp -137.653042892982597 OK ( 12.60 sec) almo-scf.inp -137.652214083391272 OK ( 13.32 sec) almo-d.inp -85.963944793059099 OK ( 24.98 sec) almo-fullx.inp -137.653899517152865 OK ( 6.42 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 9.68 sec) almo-then-wannier.inp -137.653091045559250 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-1 (115 of 267) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-2 (132 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167741 OK ( 0.67 sec) N3-2.inp -29.65932125325990 OK ( 3.20 sec) N3-3.inp -29.49104040641625 OK ( 3.63 sec) N3-4.inp -29.21393266859003 OK ( 3.77 sec) N3-5.inp -29.50636857433600 OK ( 6.51 sec) N3-6.inp -29.47155900748951 OK ( 3.70 sec) N3-7.inp -29.34245996480455 OK ( 4.58 sec) N3-8.inp -27.49588880552322 OK ( 3.18 sec) N3-9.inp -29.51855562076346 OK ( 2.82 sec) N3-10.inp -29.76885496566740 OK ( 2.07 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 1.08 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 1.34 sec) H-1.inp -0.48747822927139 OK ( 0.60 sec) H-2.inp -0.48747588716603 OK ( 0.55 sec) H2O-1.inp -15.42239209735924 OK ( 0.55 sec) H2O.inp -17.16150637179267 OK ( 2.54 sec) H2O-dist-1.inp -34.28553811389403 OK ( 1.14 sec) H2O-dist-2.inp -34.28553811389403 OK ( 1.13 sec) H2O-dist-3.inp -34.28553811389403 OK ( 1.12 sec) H2O-dist-4.inp -34.28553811389403 OK ( 1.09 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.44 sec) H2_trip.inp -0.71619563505474 OK ( 1.25 sec) C-sic-1.inp -5.25260234791284 OK ( 2.74 sec) C-sic-2.inp -5.28420620593522 OK ( 1.74 sec) C_ot.inp -5.33746454516260 OK ( 0.84 sec) C_fermi.inp -5.34109284627949 OK ( 0.79 sec) Al_fermi.inp -8.17296838739046 OK ( 3.88 sec) H2O-plan-2.inp - OK ( 2.56 sec) H2O-plan-3.inp - OK ( 3.48 sec) H2O-broy.inp -15.92280592863555 OK ( 1.03 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-2 (114 of 267) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sparsity (133 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 8.02 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832580 OK ( 8.58 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.70 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 1.60 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.61 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730177 OK ( 3.26 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 1.29 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835352 OK ( 7.80 sec) CH_GV09_1.0.inp -4.43307760725275 OK ( 12.31 sec) H2O_GV09_1.0.inp -13.36025091212552 OK ( 14.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hole-funct (121 of 267) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-2 (134 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668979034 OK ( 11.61 sec) Al2O3.inp -202.455703790502184 OK ( 4.83 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 7.83 sec) Co_complex.inp -134.129933982047078 OK ( 2.70 sec) N3_rp_md.inp -270.165560049582723 OK ( 21.84 sec) N3_dp_md.inp -270.165693708853496 OK ( 22.08 sec) N3_rp_dp_md.inp -270.165612978419688 OK ( 22.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-4 (117 of 267) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-2 (135 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641289968 OK ( 14.17 sec) Si_bulk8-2.inp -31.297821641289968 OK ( 14.34 sec) Si_bulk8-3.inp -31.297821641297009 OK ( 14.20 sec) Si_bulk8-4.inp -31.297821641287001 OK ( 14.29 sec) Si_bulk8-5.inp -31.297821641893400 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-filtermat (125 of 267) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest (136 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.14 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.60 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.53 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.71 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.53 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.60 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 4.16 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.35 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 7.79 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.93 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.52 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 3.58 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 2.75 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 2.44 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.53 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 2.58 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 3.44 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 5.11 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.23 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.31 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 2.13 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 2.04 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.78 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.66 sec) argon_atprop.inp -0.211229963864E+00 OK ( 4.07 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.06 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 8.28 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-4 (116 of 267) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-1 (137 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507716 OK ( 7.13 sec) H2O_DSD-BLYP.inp -76.311305833142114 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-2 (135 of 267) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-dm (138 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833918373 OK ( 14.50 sec) cu2cl6_m3_std.inp -169.43148332496634 OK ( 14.58 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851532 OK ( 14.61 sec) cu2cl6_m3_clp6cud9.inp -183.76051965979954 OK ( 14.61 sec) o2.inp -31.67129696552877 OK ( 19.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-bs (124 of 267) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-md-extrap (139 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.44 sec) MC_QS_restart.inp -51.34909000 OK ( 4.31 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.45 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 4.33 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.85 sec) canonical.inp 0.55333815 OK ( 0.27 sec) canonical_bias.inp 0.38566238 OK ( 0.94 sec) virial.inp -.723498E+03 OK ( 1.09 sec) hmc.inp -2.49775342 OK ( 22.97 sec) MC_QS_cluster.inp -123.50714373283111 OK ( 57.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/MC/regtest (122 of 267) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-3 (140 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587656 OK ( 2.25 sec) Ar-ref-2.inp -42.09263109461507 OK ( 2.83 sec) Ar-ref-3.inp -42.11488990470009 OK ( 10.87 sec) Ar-ref-4.inp -42.28547136845739 OK ( 13.41 sec) Ar-ref-5.inp -42.11488990470006 OK ( 4.78 sec) Ar-ref-6.inp -42.28547136845744 OK ( 5.92 sec) Ar-ref-7.inp -42.28547136845744 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sparsity (133 of 267) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-3 (141 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400338 OK ( 6.39 sec) si8_broy_kry.inp -31.06534449793181 OK ( 10.34 sec) si8_broy_kry_r.inp -31.06537126808207 OK ( 24.03 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 7.02 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 7.79 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 10.71 sec) md-01.inp -0.116386167897E+01 OK ( 14.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-7 (127 of 267) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-2 (142 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743417 OK ( 5.02 sec) H2O-3.inp -23.374149178307519 OK ( 17.14 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 19.90 sec) Periclase.inp -44.998481897028569 OK ( 6.04 sec) Periclase_2.inp -42.823082214803890 OK ( 13.45 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 6.17 sec) LM-KSDO.inp -5270.28169316255571 OK ( 9.03 sec) LM-KSDO-D.inp -5270.37710158086793 OK ( 14.00 sec) SiO2.inp -2190.75485623782060 OK ( 18.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-2 (123 of 267) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-epr-1 (143 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.66 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.02 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.19 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.45 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.56 sec) c2h2_list-1.inp 0.287950E+03 OK ( 6.20 sec) no_list-1.inp 0.105739E+04 OK ( 10.73 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 9.14 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 13.08 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 6.15 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 3.21 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.46 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 12.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-4 (126 of 267) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-4 (144 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.85 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.80 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.68 sec) H2_curvy-1.inp -27.808687287776756 OK ( 3.29 sec) H2_curvy-2.inp -27.808687287776742 OK ( 8.93 sec) H2_curvy-3.inp -27.808687287776756 OK ( 3.49 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.33 sec) H2O-ewindow-01.inp -17.178459065026129 OK ( 12.65 sec) H2O-dft-ecube.inp -51.496123149380814 OK ( 8.67 sec) H2O-dipole.inp 0.48621123 OK ( 6.25 sec) H2O-restart-write.inp -51.496123149380814 OK ( 6.37 sec) H2O-restart-read.inp -51.496123418413525 OK ( 2.75 sec) H2O-restart-read-curvy.inp -51.496124073690225 OK ( 3.80 sec) H2O-curvy-prop.inp -17.163926787928460 OK ( 7.18 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.72 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 0.75 sec) ch4_DIIS-TRS4.inp -7.995026750654165 OK ( 1.36 sec) cho_DIIS-TRS4.inp -22.137028020221500 OK ( 2.25 sec) C_TRS4.inp -5.308481886173517 OK ( 38.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-3 (120 of 267) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-3 (145 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.18 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 25.23 sec) deca_cg.inp -0.710872118265618 OK ( 0.68 sec) deca_sc.inp -0.252779471272457 OK ( 1.08 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.10 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.19 sec) nacl_cg.inp -160.303854183954797 OK ( 3.34 sec) nacl_sc.inp -160.303854183864075 OK ( 6.75 sec) quartz_cg.inp 0.110910625643E+02 OK ( 18.42 sec) quartz_sc.inp 0.110910625668E+02 OK ( 17.43 sec) flibe.inp -0.117512040363E+01 OK ( 0.34 sec) fli_small1.inp 1.310083443876858 OK ( 0.06 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-pol (128 of 267) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-3 (146 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797681 OK ( 14.24 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672597 OK ( 15.81 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209146 OK ( 16.79 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230289 OK ( 2.89 sec) Ar_neumann.inp -21.07453252008573 OK ( 28.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-1-2 (130 of 267) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-excl-R (147 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319557 OK ( 6.94 sec) CH3_B2PLYP_allelec.inp -39.834792818663772 OK ( 18.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-3 (140 of 267) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287974 OK ( 10.49 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 12.28 sec) CH3-BP-CAUCHY.inp -7.36936246287974 OK ( 10.65 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 13.37 sec) CH4-BP-MO_DIAG.inp -8.07859057522757 OK ( 6.43 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522757 OK ( 6.23 sec) CH4-BP-NONE.inp -8.07630758920440 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-2 (134 of 267) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-3 (148 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-excl-G (149 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.53 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.65 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.47 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.51 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.24 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 2.12 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 1.02 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 7.97 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.41 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.31 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.21 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.40 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.46 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.42 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.75 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.84 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.79 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.76 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.71 sec) cubane_15.inp 0.1143720633 OK ( 0.96 sec) cubane_0.inp 0.1143720633 OK ( 0.94 sec) cf_genpot_debug.inp - OK ( 0.48 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.88 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.70 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.69 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.20 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.21 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.21 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.76 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.72 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.55 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.55 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-6 (129 of 267) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-2 (150 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523579 OK ( 12.62 sec) CH3-BP-NONE_DM.inp -7.36784986947978 OK ( 10.98 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 12.58 sec) CH4-BP-NONE_DM.inp -8.07630758920458 OK ( 6.29 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 7.17 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826017 OK ( 5.65 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-dm (138 of 267) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lrigpw (151 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021498 OK ( 2.45 sec) extrap-2.inp -34.29743946995599 OK ( 2.95 sec) extrap-3.inp -34.29743946992094 OK ( 2.67 sec) extrap-4.inp -23.96815293123438 OK ( 2.91 sec) extrap-5.inp -34.29743946992094 OK ( 2.76 sec) extrap-6.inp -34.29743970376096 OK ( 2.61 sec) extrap-7.inp -24.76638357918303 OK ( 3.18 sec) extrap-8.inp -34.29743792262853 OK ( 2.17 sec) extrap-9.inp -34.29743942804919 OK ( 3.17 sec) extrap-10.inp -34.29743946992094 OK ( 2.67 sec) extrap-1-far.inp -34.03789069166166 OK ( 2.39 sec) extrap-2-far.inp -34.03789067208656 OK ( 2.25 sec) extrap-3-far.inp -34.03789067213825 OK ( 2.31 sec) extrap-4-far.inp -34.03789067214960 OK ( 2.38 sec) extrap-5-far.inp -34.03789067213825 OK ( 2.35 sec) extrap-6-far.inp -34.03789055570339 OK ( 2.48 sec) extrap-7-far.inp -34.03789064672605 OK ( 2.67 sec) extrap-8-far.inp -34.03789067213739 OK ( 2.35 sec) extrap-9-far.inp -34.03789088339540 OK ( 3.05 sec) extrap-10-far.inp -34.03789067213825 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-md-extrap (139 of 267) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lrigpw-2 (152 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039291 OK ( 2.41 sec) H2-big-2.inp -27.808422055526421 OK ( 2.36 sec) H2-big-3.inp -27.808586398678528 OK ( 2.26 sec) H2-big-4.inp -27.808505168773547 OK ( 2.25 sec) H2-big-5.inp -18.233645147453323 OK ( 1.05 sec) H2-big-6.inp -18.233645147453323 OK ( 0.93 sec) H2-big-7.inp -27.808422055039298 OK ( 4.34 sec) H2-big-8.inp -27.808422055039291 OK ( 4.19 sec) H2-big-9.inp -27.808395635729624 OK ( 2.19 sec) H2-big-10.inp -27.861567705657457 OK ( 10.32 sec) H2-big-11.inp -27.861590847839885 OK ( 18.20 sec) H2-big-12.inp -27.808422055039291 OK ( 2.36 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 2.74 sec) H2-big-nimages.inp -27.808422055039301 OK ( 2.36 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.68 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 2.44 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-1 (137 of 267) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-3 (153 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.17 sec) c2h4.inp -311.78373390456733 OK ( 0.20 sec) ch2o.inp -475.58698781898659 OK ( 0.27 sec) ch4.inp -180.05471494670982 OK ( 0.18 sec) ch4-restart.inp -180.05471494670988 OK ( 0.10 sec) h2o.inp -348.56201315272017 OK ( 0.58 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.95 sec) h2op.inp -325.35457974557710 OK ( 0.24 sec) hcn.inp -346.49686119222844 OK ( 0.16 sec) hf.inp -499.98506659307861 OK ( 0.66 sec) nh4.inp -256.98965446201584 OK ( 0.36 sec) st.inp -2068.33296097918992 OK ( 1.57 sec) ch4-ot.inp -180.05385433112988 OK ( 0.70 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 13.42 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.93 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.84 sec) hf_z.inp -499.28113628477752 OK ( 0.79 sec) h2o_meta.inp -0.127588615393E+02 OK ( 7.69 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.18 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.69 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.57 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.61 sec) md.inp -233.396761017515246 OK ( 4.44 sec) O2-ROKS-PM6.inp -580.14588779285623 OK ( 1.08 sec) hcl.inp -279.22122951626665 OK ( 10.67 sec) hcl_ot.inp -279.22471953348963 OK ( 26.29 sec) hcl_z.inp -279.21403016786422 OK ( 9.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-2-1 (131 of 267) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-3 (154 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 3.26 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.44 sec) dftd3_t6.inp -84.2986351038 OK ( 7.16 sec) dftd3_t7.inp -84.2986244998 OK ( 7.31 sec) dftd3_t8.inp -0.00115782786021 OK ( 10.74 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.82 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.90 sec) dftd3_t11.inp -84.2986400085 OK ( 7.57 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.83 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.09 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.09 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.05 sec) argon-vdW-DF1.inp -85.04054534692298 OK ( 1.90 sec) argon-vdW-DF2.inp -85.20254545255041 OK ( 1.88 sec) argon-vdW-DF-cx.inp -84.54205188165942 OK ( 1.86 sec) argon-vdW-DF1-C09.inp -84.50117957603449 OK ( 1.86 sec) argon-vdW-DF-optB88.inp -84.83650261177553 OK ( 3.78 sec) argon-vdW-DF-optPBE.inp -84.83934531956028 OK ( 3.93 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.93 sec) argon-vdW-DF-cx0p.inp -42.30331559084034 OK ( 30.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-2 (132 of 267) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw-cubic (155 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223338 OK ( 8.37 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401889 OK ( 3.65 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312718 OK ( 3.74 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702215 OK ( 12.41 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245474377 OK ( 3.67 sec) Li-hybrid-MCY3.inp -7.46323602712949 OK ( 15.95 sec) Ne-hybrid-MCY3.inp -128.86159937471425 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-3 (146 of 267) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-1 (156 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842994 OK ( 7.79 sec) H2O-meta.inp -17.16168353866064 OK ( 7.84 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 3.36 sec) H2O-meta_res1.inp -17.16200759021130 OK ( 1.93 sec) H2O-meta_res2.inp -17.16019189141389 OK ( 4.87 sec) H2O-meta_res3.inp -17.16211383662704 OK ( 4.77 sec) H2O-tpss.inp -34.47564039700802 OK ( 3.26 sec) H2O-tpss_new.inp -34.47564039700802 OK ( 2.85 sec) farming.inp - OK ( 6.64 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 8.28 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.49 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 4.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-2 (142 of 267) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-4 (157 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 49.30 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042426 OK ( 23.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ps-implicit-2-3 (141 of 267) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-3 (158 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.21 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.38 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.24 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.59 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.23 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.38 sec) al2o3.inp -0.281494799779E+03 OK ( 0.93 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.50 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.64 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.66 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.76 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.82 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.41 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.48 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.54 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.59 sec) NaCl.inp -0.754271873807E+02 OK ( 0.84 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.68 sec) water_2_TS.inp -0.0007023080 OK ( 6.35 sec) water_2_TS_CG.inp -0.0034700359 OK ( 14.23 sec) argon.inp -0.0001787063 OK ( 2.67 sec) 2d_pot.inp -0.3565466437 OK ( 0.10 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.88 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.81 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.13 sec) agpt.inp -0.292077327941E+01 OK ( 1.66 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.25 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.06 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-3 (145 of 267) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-4 (159 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.18 sec) c2h4.inp -311.78373390456733 OK ( 0.17 sec) ch2o.inp -475.58698781898704 OK ( 0.28 sec) ch4.inp -180.05471494670982 OK ( 0.16 sec) ch4-restart.inp -180.05471494670988 OK ( 0.10 sec) h2o.inp -348.56201315272023 OK ( 0.63 sec) h2o_lsd.inp -348.56201315083587 OK ( 1.00 sec) h2op.inp -325.35457974557710 OK ( 0.26 sec) hcn.inp -346.49686119222844 OK ( 0.16 sec) hf.inp -499.98506659307861 OK ( 0.75 sec) nh4.inp -256.98965446201527 OK ( 0.36 sec) st.inp -2068.33296097613356 OK ( 1.70 sec) ch4-ot.inp -180.05385433112988 OK ( 0.72 sec) h2o_lsd-ot.inp -348.56201309940292 OK ( 14.02 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509807 OK ( 1.01 sec) NO2-ROKS.inp -746.41195754911553 OK ( 0.92 sec) c2h4_rm1.inp -306.76506723639000 OK ( 0.16 sec) h2op_2.inp -329.25843413935570 OK ( 2.43 sec) h2po4.inp -2630.34613336683014 OK ( 7.35 sec) geom.inp -5484.98115383714867 OK ( 10.12 sec) b2h6_pm6.inp -191.26932146375555 OK ( 0.62 sec) ch2o_pm6.inp -440.23051289700982 OK ( 0.61 sec) hcn_pm6.inp -314.52868313880975 OK ( 0.51 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.84 sec) hcl.inp -277.98253318495534 OK ( 0.32 sec) brcl.inp -421.70439235431593 OK ( 0.26 sec) sih_x.inp -96.26092844300443 OK ( 0.21 sec) sih_y.inp -96.26092844300447 OK ( 0.20 sec) tio.inp -349.24954119989445 OK ( 0.27 sec) tio_noheader.inp -349.24954119989445 OK ( 0.26 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.18 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.15 sec) h2o_gks.inp -312.50238362395942 OK ( 0.15 sec) h2o_gks_p.inp -312.50255232278477 OK ( 2.69 sec) h2o_gks_e.inp -312.28506268669889 OK ( 2.91 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.90 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.89 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.85 sec) dimer_atprop.inp -697.08211512093612 OK ( 2.51 sec) h2o_vib.inp 1922.908914 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest (136 of 267) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/LIBTEST (160 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.54 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.51 sec) nh3-meta-ref.inp - OK ( 0.89 sec) nh3-meta-ref2.inp - OK ( 0.31 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.45 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.30 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.39 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.37 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.33 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.42 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.15 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.18 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.42 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.44 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.43 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.41 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.19 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.42 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.42 sec) loop.inp -0.110975214201E+01 OK ( 0.71 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.43 sec) cyhex.inp 0.334467445119E-01 OK ( 0.53 sec) cycbut.inp 0.146699955633E+00 OK ( 0.50 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.24 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.24 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.24 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.22 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.19 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.33 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.23 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.22 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.41 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.98 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.42 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.38 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.35 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.38 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.35 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.35 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.32 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.39 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.56 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.50 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.43 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.39 sec) lewis.inp -25.423499443424980 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-4 (144 of 267) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-5-vib (161 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 14.96 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 20.37 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 20.44 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 14.14 sec) H2Om.inp -75.90112324269107 OK ( 12.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-epr-1 (143 of 267) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-stress (162 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346236910642 OK ( 13.55 sec) H2O_B2PLYP.inp -76.294872753304546 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-double-hybrid-1 (156 of 267) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-1 (163 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.39 sec) He_1.inp -1.399307796698 OK ( 0.07 sec) He_2.inp -1.336212351224 OK ( 0.07 sec) He_3.inp -1.416270865184 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.14 sec) F_2.inp -24.171954774816 OK ( 0.15 sec) F_3.inp -24.171954774816 OK ( 0.16 sec) F_4.inp -23.517790822115 OK ( 0.11 sec) F_5.inp -23.437623684262 OK ( 0.11 sec) U.inp -25598.253318868865 OK ( 9.40 sec) Ru.inp -15.9518066199 OK ( 3.58 sec) Ru_basis.inp -15.951806619855 OK ( 0.10 sec) Ru_conf.inp -15.9897774741 OK ( 6.14 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.09 sec) atom_3.inp -0.462506882641 OK ( 0.08 sec) atom_4.inp -0.146531730136 OK ( 0.11 sec) atom_5.inp -0.462506882641 OK ( 0.09 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.07 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 ( 0.03 sec) slater_2.inp -24.243036046114 OK ( 0.41 sec) slater_3.inp -2.838751324071 OK ( 0.05 sec) slater_4.inp 8.063992740899 OK ( 0.06 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0625573313 OK ( 0.19 sec) slater_7.inp -2.8616551247 OK ( 1.34 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.42 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751011 OK ( 4.33 sec) C.inp -37.799871796427 OK ( 0.34 sec) C_ADMM.inp -37.758721798836 OK ( 0.28 sec) C_tpss.inp -37.801438870459 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-2 (150 of 267) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-4 (164 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.26 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.27 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.23 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.19 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.22 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-2020-12-05_11-21-30/tests/Fist/regtest-excl-R (147 of 267) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-2 (165 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.32 sec) C4H10-qmmm-gauss-1.inp -27.99615935897853 OK ( 0.93 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.38 sec) C4H10-qmmm-gauss-3.inp -16.28646466174891 OK ( 2.52 sec) C4H10-qmmm-gauss-4.inp -14.20640099563079 OK ( 2.45 sec) C4H10-qmmm-gauss-5.inp -14.20640099563037 OK ( 2.38 sec) C4H10-qmmm-gauss-6.inp -14.20640099562938 OK ( 2.51 sec) C4H10-qmmm-gauss-7.inp -14.93841856837108 OK ( 2.53 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.27 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 1.60 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 3.23 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 3.29 sec) sio2-qmmm-gauss-1.inp -487.25602648636431 OK ( 3.17 sec) sio2-qmmm-gauss-2.inp -487.31898448595393 OK ( 3.24 sec) sio2-qmmm-gauss-3.inp -488.02714102071292 OK ( 1.75 sec) constr.inp -28.2314151411 OK ( 6.32 sec) C4H10-qmmm-gauss-12.inp -14.20640099562986 OK ( 2.39 sec) constr_hb_mm.inp -30.72831524249867 OK ( 4.36 sec) constr_hb_qm.inp -30.55019251858446 OK ( 4.44 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-3 (148 of 267) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-3 (166 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.21 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.23 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.19 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 ( 0.20 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.24 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.22 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.20 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.21 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.19 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-2020-12-05_11-21-30/tests/Fist/regtest-excl-G (149 of 267) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-5 (167 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462251 OK ( 16.91 sec) H2O_ADMM_MP2.inp -17.098151921336726 OK ( 17.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-4 (157 of 267) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-laplace-mp2 (168 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 3.19 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 4.27 sec) HeH-cdft-state-2.inp 1.819391902442 OK ( 4.58 sec) HeH-mixed-cdft-1.inp 509.054275706868 OK ( 0.92 sec) HeH-mixed-cdft-2.inp 509.054275706868 OK ( 0.99 sec) HeH-mixed-cdft-3.inp 544.950180205143 OK ( 0.92 sec) HeH-mixed-cdft-11.inp 616.641603572300 OK ( 0.92 sec) HeH-mixed-cdft-4.inp -2.432588089627034 OK ( 1.33 sec) HeH-mixed-cdft-5.inp -2.432588089627034 OK ( 1.30 sec) HeH-mixed-cdft-6.inp -2.438344396867465 OK ( 4.19 sec) HeH-mixed-cdft-7.inp -2.438344396867465 OK ( 4.25 sec) HeH-mixed-cdft-12.inp -2.84548287253472 OK ( 0.90 sec) HeH-mixed-cdft-8.inp 509.054275706870 OK ( 1.25 sec) HeH-mixed-cdft-9.inp -2.432588089627033 OK ( 1.69 sec) HeH-mixed-cdft-10.inp -2.438344396867496 OK ( 5.91 sec) HeH-mixed-cdft-13.inp -2.84548287253473 OK ( 1.24 sec) HeH-mixed-cdft-14.inp -2.432588089627033 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-3 (154 of 267) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pexsi (169 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 7.42 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522757 OK ( 6.40 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 7.16 sec) CH4-BP-CAUCHY.inp -8.07859057522757 OK ( 6.33 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 7.19 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 8.39 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003719355 OK ( 8.65 sec) admm_dbcsr_thread_dist.inp -217.92580754868328 OK ( 16.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-3 (153 of 267) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-1 (170 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679298E+00 OK ( 16.13 sec) ch3.inp 2.83902802187E+01 OK ( 9.97 sec) ch4-admm.inp -7.10695196356E+00 OK ( 13.13 sec) h2o.inp 1.26297506350E+01 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-stress (162 of 267) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rpa-cubic-scaling (171 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283031 OK ( 14.62 sec) H2_tz2p_lri_diag.inp -1.05776908391431 OK ( 4.35 sec) H2_tz2p_lri_ot.inp -1.10263848158090 OK ( 4.11 sec) O2_opt_lribas.inp 0.0001055025 OK ( 5.56 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 5.18 sec) O2_debug_ints.inp - OK ( 5.16 sec) H2O_lri_stress.inp -17.14960221355761 OK ( 4.60 sec) H2O_lri_inv_autoselect.inp -17.14529622380547 OK ( 2.27 sec) H2O_lri_shg.inp -10.25090613732675 OK ( 3.64 sec) H2O_lri_molopt.inp -17.16068973316494 OK ( 17.29 sec) H2O_lri_ppl.inp 0.00096169 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lrigpw (151 of 267) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-3 (172 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664190 OK ( 3.30 sec) c8_broy.inp -43.77621008751743 OK ( 2.84 sec) c8_broy_gop.inp -44.22132785400963 OK ( 5.79 sec) c8_broy_gapw.inp -41.31719460954799 OK ( 6.11 sec) c8_broy_gapw_gop.inp -41.82739236900904 OK ( 13.81 sec) Ne_nlcc_md.inp -70.15254024270618 OK ( 9.67 sec) c8_broy_elpa.inp -43.77621008751743 OK ( 2.81 sec) Ne_GAPW_nlcc_md.inp -70.17028025545689 OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-4 (159 of 267) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-2 (173 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.08 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.13 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.15 sec) c_27_CrB.inp - OK ( 0.10 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.08 sec) c_27_Fe2C.inp - OK ( 0.08 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.10 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.09 sec) c_27_HgCl2.inp - OK ( 0.10 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.10 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.10 sec) c_27_MoPt2.inp - OK ( 0.10 sec) c_27_PbCl2.inp - OK ( 0.11 sec) c_27_PtSn4.inp - OK ( 0.07 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.14 sec) c_27_Sb2S3.inp - OK ( 0.11 sec) c_27_sGa.inp - OK ( 0.07 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.07 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 ( 0.06 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.08 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.13 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.14 sec) c_29_aN2.inp - OK ( 0.07 sec) c_29_BC8.inp - OK ( 0.08 sec) c_29_bixbyite.inp - OK ( 0.25 sec) c_29_SC16.inp - OK ( 0.11 sec) c_29_skutterudite.inp - OK ( 0.11 sec) c_2_aPu.inp - OK ( 0.11 sec) c_2_Cf.inp - OK ( 0.09 sec) c_2_P2I4.inp - OK ( 0.08 sec) c_31_aMn.inp - OK ( 0.22 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.15 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.15 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.10 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.10 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-3 (158 of 267) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-3 (174 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.28 sec) wat_freq_norot.inp 1736.710173 OK ( 0.27 sec) wat_freq_freeze.inp -37.593284 OK ( 0.24 sec) wat_mode_sel.inp - OK ( 0.23 sec) wat_mode_sel_range.inp - OK ( 0.23 sec) wat_md_vib_init.inp 167.335749 OK ( 0.17 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.74 sec) N3dye_geoopt.inp 0.5616272352 OK ( 30.62 sec) N3dye_vib_bfgs.inp 1503.825736 OK ( 4.94 sec) N3dye_vib_bfgs2.inp 1721.151836 OK ( 1.89 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.15 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.96 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.56 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.80 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-5-vib (161 of 267) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-2 (175 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483167 OK ( 11.37 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 13.95 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493822 OK ( 13.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-laplace-mp2 (168 of 267) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-3 (176 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.11 sec) c_17_sCrFe.inp - OK ( 0.23 sec) c_17_SeTl.inp - OK ( 0.10 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.09 sec) c_17_TCC.inp - OK ( 0.10 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.12 sec) c_17_zircon.inp - OK ( 0.14 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.06 sec) c_22_BN.inp - OK ( 0.07 sec) c_22_moissanite4.inp - OK ( 0.11 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.08 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.16 sec) c_24_aLa.inp - OK ( 0.08 sec) c_24_AlB4Mg.inp - OK ( 0.12 sec) c_24_AlCCr2.inp - OK ( 0.12 sec) c_24_AlN3Ti4.inp - OK ( 0.14 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.08 sec) c_24_CaCu5.inp - OK ( 0.07 sec) c_24_CaIn2.inp - OK ( 0.07 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.10 sec) c_24_Cu2Te.inp - OK ( 0.09 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.09 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.10 sec) c_24_lavesC14.inp - OK ( 0.12 sec) c_24_lavesC36.inp - OK ( 0.16 sec) c_24_Li3N.inp - OK ( 0.10 sec) c_24_LiBC.inp - OK ( 0.11 sec) c_24_londsalite.inp - OK ( 0.10 sec) c_24_MoS2.inp - OK ( 0.09 sec) c_24_Na3As.inp - OK ( 0.08 sec) c_24_Ni3Sn.inp - OK ( 0.10 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.12 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.10 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.07 sec) c_27_aNp.inp - OK ( 0.11 sec) c_27_aS.inp - OK ( 0.16 sec) c_27_aU.inp - OK ( 0.05 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.24 sec) c_27_CaCl2.inp - OK ( 0.09 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-2 (165 of 267) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-15 (177 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/LIBTEST test_01.inp - OK ( 7.95 sec) test_02.inp - OK ( 2.01 sec) test_pw.inp - OK ( 0.30 sec) test_pw_02.inp - OK ( 0.07 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 2.07 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 1.83 sec) test_cp_fm_gemm_02.inp - OK ( 1.24 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.25 sec) dbcsr_types.inp - OK ( 0.26 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.43 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.41 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.36 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.38 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.34 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 5.90 sec) test_eri_mme_accuracy.inp - OK ( 2.50 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.88 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.44 sec) test_eri_mme_performance.inp - OK ( 3.56 sec) test_minimax.inp - OK ( 0.85 sec) test_shg_integrals_01.inp - OK ( 4.26 sec) test_shg_integrals_02.inp - OK ( 1.93 sec) grid_ref_backend_ortho.inp -21.04944231395035 OK ( 1.35 sec) grid_validate_ortho.inp -21.04944231395035 OK ( 1.37 sec) grid_ref_backend_nonortho.inp -18.04976254477319 OK ( 0.57 sec) grid_validate_nonortho.inp -18.04976254477319 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/LIBTEST (160 of 267) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-2 (178 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.10 sec) c_8_gSe.inp - OK ( 0.08 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.10 sec) c_9_NiS.inp - OK ( 0.07 sec) c_s24_CrCl3.inp - OK ( 0.12 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.07 sec) G_C2.inp - OK ( 0.04 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.04 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.08 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.06 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.08 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.06 sec) G_C7h.inp - OK ( 0.08 sec) G_C7.inp - OK ( 0.06 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.07 sec) G_C8.inp - OK ( 0.06 sec) G_C8v.inp - OK ( 0.07 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.05 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.05 sec) G_D2.inp - OK ( 0.07 sec) G_D3d.inp - OK ( 0.05 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.07 sec) G_D4d.inp - OK ( 0.06 sec) G_D4h.inp - OK ( 0.06 sec) G_D4.inp - OK ( 0.06 sec) G_D5d.inp - OK ( 0.07 sec) G_D5h.inp - OK ( 0.06 sec) G_D5.inp - OK ( 0.07 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.05 sec) G_D6.inp - OK ( 0.06 sec) G_D7d.inp - OK ( 0.06 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.04 sec) G_I.inp - OK ( 0.14 sec) G_Kh.inp - OK ( 0.06 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.07 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.05 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.09 sec) G_T.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-5 (167 of 267) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-2 (179 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.28 sec) c_32_B6Cu.inp - OK ( 0.10 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.10 sec) c_32_bcristobalite.inp - OK ( 0.23 sec) c_32_Ca33Ge.inp - OK ( 0.21 sec) c_32_Ca7Ge.inp - OK ( 0.35 sec) c_32_causterite.inp - OK ( 0.20 sec) c_32_cferrite.inp - OK ( 0.73 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.09 sec) c_32_Cu2Mg.inp - OK ( 0.24 sec) c_32_Cu3Au.inp - OK ( 0.09 sec) c_32_diamond.inp - OK ( 0.19 sec) c_32_F3W3C.inp - OK ( 0.36 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.25 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.40 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.28 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.33 sec) c_32_Si46.inp - OK ( 0.25 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.07 sec) c_4_PbZrO3.inp - OK ( 0.10 sec) c_5_AgAuTe4.inp - OK ( 0.11 sec) c_5_AlCl3.inp - OK ( 0.09 sec) c_5_AsCu3S4.inp - OK ( 0.10 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.08 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.13 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.08 sec) c_5_CeNiC2.inp - OK ( 0.08 sec) c_5_CuO.inp - OK ( 0.10 sec) c_5_FeCaSi2O6.inp - OK ( 0.13 sec) c_5_GeS2.inp - OK ( 0.10 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.08 sec) c_5_NiTi.inp - OK ( 0.07 sec) c_5_O2.inp - OK ( 0.08 sec) c_5_P84.inp - OK ( 0.53 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.09 sec) c_7_BiI3.inp - OK ( 0.06 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.18 sec) c_8_AlF3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-4 (164 of 267) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-2 (180 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599885517291 OK ( 15.64 sec) 2H2O_dpa_2.inp -34.38595019504332 OK ( 15.81 sec) 2H2O_dpa_3.inp -34.38555806966062 OK ( 16.40 sec) 2H2O_dpa_4.inp -34.32111656974791 OK ( 15.20 sec) 2H2O_dpa_5.inp -34.38555788418174 OK ( 24.63 sec) 2H2O_dpa_6.inp -34.32111648099431 OK ( 23.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lrigpw-2 (152 of 267) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-nonscc (181 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-3 CO.inp -113.27555193628857 OK ( 8.59 sec) CO_xastpxhh.inp -103.60211898341140 OK ( 23.26 sec) CO_xastpval.inp -113.27555193676112 OK ( 1.38 sec) CO_xastpxhh_loclist.inp -89.94440214380622 OK ( 4.76 sec) CO_xes_core1homo0.inp -112.77416154443696 OK ( 11.28 sec) CO_xes_core0.5.inp -103.51266887220298 OK ( 21.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-3 (166 of 267) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-2 (182 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287974 OK ( 10.30 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287973 OK ( 10.48 sec) CH3-BP-NONE.inp -7.36784986947978 OK ( 10.34 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 12.01 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702649 OK ( 9.92 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348348 OK ( 16.90 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 8.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-admm-1 (163 of 267) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-4 (183 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 3.04 sec) HeH-cdft-newton-fd1.inp -2.432124886000536 OK ( 11.16 sec) HeH-cdft-md-newton-1-1.inp -2.438122049312450 OK ( 6.26 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488566 OK ( 6.75 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488566 OK ( 6.56 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302598 OK ( 8.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-3 (172 of 267) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-5 (184 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.06 sec) c_10_BaPtSb.inp - OK ( 0.09 sec) c_10_bB.inp - OK ( 0.70 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.06 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.08 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.06 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 ( 0.08 sec) c_12_Al2CdS4.inp - OK ( 0.10 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.08 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.11 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.11 sec) c_17_Al2Cu.inp - OK ( 0.09 sec) c_17_Al3Ti.inp - OK ( 0.12 sec) c_17_Al3Zr.inp - OK ( 0.10 sec) c_17_Al4Ba.inp - OK ( 0.09 sec) c_17_anatase.inp - OK ( 0.11 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.08 sec) c_17_B50.inp - OK ( 0.31 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.09 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.10 sec) c_17_CuTi3.inp - OK ( 0.07 sec) c_17_Ga2Hf.inp - OK ( 0.13 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.16 sec) c_17_In.inp - OK ( 0.08 sec) c_17_Ir3Si.inp - OK ( 0.11 sec) c_17_Mn12Th.inp - OK ( 0.11 sec) c_17_Mn3O4.inp - OK ( 0.11 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.09 sec) c_17_N2.inp - OK ( 0.10 sec) c_17_NbNi8.inp - OK ( 0.11 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.07 sec) c_17_PPr4.inp - OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sym-1 (170 of 267) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-shell-pol (185 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137082905 OK ( 7.52 sec) si8_lsd_broy_wc_list.inp 992.1693045425 OK ( 7.50 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823490 OK ( 7.37 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 7.22 sec) c8_kerker.inp -44.11857062837738 OK ( 1.56 sec) c8_pmix.inp -43.56688833744249 OK ( 1.54 sec) c8_pmix_gapw.inp -41.11266625407773 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-6-3 (176 of 267) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-stress (186 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340847 OK ( 12.58 sec) test_pexsi.inp -103.006481136741229 OK ( 8.86 sec) test_entropic_pexsi.inp -31.161826985126272 OK ( 21.11 sec) rho_mixing_pexsi.inp -43.839713739185925 OK ( 36.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pexsi (169 of 267) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hirshfeld (187 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.74 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.63 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.62 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.42 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.61 sec) ethene.inp 0.300193181240E-02 OK ( 0.62 sec) butane.inp 0.465913117368E-01 OK ( 2.13 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.66 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.74 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.04 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.75 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.55 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.53 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.56 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.50 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.27 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.59 sec) h2po4.inp -0.793833783008E+01 OK ( 0.87 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.15 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.56 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.25 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.27 sec) water_intern.inp 0.326709021725E-02 OK ( 0.15 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.29 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.26 sec) h2.inp 0.0031286159 OK ( 0.06 sec) h2_parse.inp 0.0031286159 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-2 (173 of 267) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-image (188 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.69 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.01 sec) H+.inp 0.016349647995117 OK ( 0.67 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.37 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.14 sec) multipole_charge.inp -15.287642442896628 OK ( 0.08 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.05 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.06 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.04 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.06 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.88 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.44 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.78 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 5.07 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.07 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.84 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.59 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 7.51 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.39 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.27 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-3 (174 of 267) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-4 (189 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581182 OK ( 3.73 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728272 OK ( 5.83 sec) CH3-hybrid-handh-lsd.inp -39.50416074421339 OK ( 5.58 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535535 OK ( 5.41 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303186 OK ( 5.42 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 5.23 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-2 (178 of 267) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-meta (190 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.97 sec) HeH-cdft-newton-fd1backward.inp -2.80099070038961 OK ( 2.97 sec) HeH-cdft-newton-fd2.inp -2.71319899180563 OK ( 3.78 sec) HeH-cdft-newton-fd1central.inp -2.76357563562652 OK ( 3.63 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852539921855 OK ( 9.70 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516552 OK ( 2.10 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831941798 OK ( 12.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-2 (180 of 267) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-2 (191 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.32 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.49 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.51 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 2.22 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 2.26 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.61 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.25 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 2.29 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.93 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 3.27 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.72 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.61 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 4.32 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 2.17 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469013 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-2 (175 of 267) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine-2 (192 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 8.76 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 8.99 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 9.95 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 9.44 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 17.88 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005373986 OK ( 9.84 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644233630 OK ( 9.03 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 21.16 sec) G0W0_OH_PBE.inp 11.80 OK ( 15.83 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.94 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 15.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gw-cubic (155 of 267) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-1 (193 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.90 sec) ace_ala_nme_pm6_01.inp -67.527159993652504 OK ( 2.85 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.10 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.17 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.91 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.00 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.08 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 2.82 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.94 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 3.09 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.05 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.12 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.04 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.57 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.75 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-2 (179 of 267) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-1 (194 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.15 sec) ch2o-2.inp -5.82159061359820 OK ( 0.27 sec) ch2o-3.inp -5.81373413468792 OK ( 0.31 sec) ch2o-r.inp -5.81373413468792 OK ( 0.32 sec) h2-1.inp -0.70875565358819 OK ( 0.09 sec) h2-2.inp -0.70875565358819 OK ( 0.10 sec) h2-3.inp -0.70875565358819 OK ( 0.11 sec) h2-4.inp -0.71042952969307 OK ( 0.31 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.25 sec) h2o-32_2.inp -131.07999691054349 OK ( 1.25 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.92 sec) h2o-32_4.inp -131.07520911521178 OK ( 5.46 sec) MoS.inp -2.99616182900092 OK ( 0.45 sec) n2.inp -4.86560729572790 OK ( 1.73 sec) s2.inp -4.83731808711857 OK ( 0.55 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.15 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.46 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.40 sec) co2_1.inp -8.55586246566686 OK ( 0.14 sec) co2_2.inp -8.55586246566686 OK ( 0.13 sec) co2_3.inp -8.55586246566686 OK ( 0.14 sec) si_kp1.inp -10.06358203475393 OK ( 2.26 sec) si_kp2.inp - OK ( 13.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/DFTB/regtest-nonscc (181 of 267) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/DFTB/regtest (195 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429537572 OK ( 18.23 sec) input_shell.inp -178.836492433085084 OK ( 18.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-shell-pol (185 of 267) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/xTB/regtest (196 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.40 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.52 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.51 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 ( 0.21 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.17 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.43 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.19 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.41 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.20 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.21 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.38 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.94 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.80 sec) sod.inp 0.119421504330E+02 OK ( 0.49 sec) sod2.inp 0.119421504330E+02 OK ( 0.51 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.36 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.42 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.97 sec) H2O-ST_debug.inp 0.000001978113 OK ( 5.59 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.57 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.56 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.92 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.95 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-2 (182 of 267) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 3.12 sec) 2gly_IT-NEB-CV.inp -1.78745287537804 OK ( 6.20 sec) 2gly_IT-NEB-CV-res.inp -1.79824935493042 OK ( 2.47 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294882041 OK ( 7.17 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84464286960116 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-4 (189 of 267) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-9 (197 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-gapw (198 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-4 4ring1.inp -596.99320472938962 OK ( 4.92 sec) 4ring2.inp -596.99253708764297 OK ( 5.08 sec) 5ring1.inp -747.21035426293304 OK ( 4.56 sec) 5ring2.inp -747.21035426293247 OK ( 4.62 sec) 5ring3.inp -747.20965558442686 OK ( 4.70 sec) 6ring1.inp -896.90110401255595 OK ( 4.45 sec) 6ring2.inp -896.90118006226896 OK ( 4.46 sec) 6ring3.inp -896.90058084917496 OK ( 4.60 sec) 6ring4.inp -896.90057395775955 OK ( 4.27 sec) 6ring5.inp -896.90289451062029 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-4 (183 of 267) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-1 (199 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519599 OK ( 0.70 sec) htest_2.inp -17.14603641519599 OK ( 0.69 sec) htest_3.inp -17.14603641519599 OK ( 0.78 sec) htest_4.inp -17.14603641519599 OK ( 0.73 sec) htest_5.inp -17.14603641519599 OK ( 0.72 sec) htest_6.inp -17.14603641519599 OK ( 0.92 sec) htest_7.inp -17.13771713041177 OK ( 0.89 sec) htest_8.inp -17.13771713041177 OK ( 0.93 sec) htest_9.inp -17.13771713041177 OK ( 1.11 sec) hlsd_1.inp -16.81101156813312 OK ( 1.19 sec) hlsd_2.inp -16.81101156813312 OK ( 1.62 sec) hlsd_3.inp -16.81101156813312 OK ( 1.20 sec) hlsd_4.inp -16.81101156813312 OK ( 1.24 sec) hlsd_5.inp -16.81101156813312 OK ( 1.44 sec) hlsd_6.inp -16.80070757658131 OK ( 1.66 sec) hlsd_7.inp -16.80070757658131 OK ( 1.60 sec) hlsd_8.inp -16.80070757658131 OK ( 1.93 sec) hlsd_9.inp -16.80070757658131 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hirshfeld (187 of 267) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-4 (200 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.88 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.80 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.65 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.79 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 12.50 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 8.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-5 (184 of 267) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TMC/regtest (201 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 7.63 sec) H2-vib_tc.inp -5.75138548 OK ( 7.82 sec) H2O-2.inp -17.14619644944921 OK ( 1.56 sec) H2O-3.inp -17.14553123442905 OK ( 1.72 sec) H2O-4.inp -17.14677584577016 OK ( 1.77 sec) ZrO.inp -62.20520122490161 OK ( 1.12 sec) Ar-12.inp -21.04251999575884 OK ( 1.68 sec) Ar-13.inp -21.12624107439688 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-2-1 (193 of 267) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-1 (202 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 30.09 sec) acid_water_meta.inp -79.84585655596939 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-meta (190 of 267) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-chi-1 (203 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.57 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.61 sec) h2o_ot_lwdn_1.inp -17.09607220197873 OK ( 0.58 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 0.61 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.76 sec) o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.88 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 0.74 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.90 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.27 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.30 sec) h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.29 sec) h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.30 sec) h2o_ot_precond_7.inp -15.97103079420195 OK ( 0.31 sec) h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.31 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.31 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.30 sec) no_ot_precond_2.inp -24.42342773822941 OK ( 0.42 sec) no_ot_precond_3.inp -24.42342773822941 OK ( 0.41 sec) no_ot_precond_5.inp -24.52785846600650 OK ( 0.45 sec) no_ot_precond_6.inp -24.52785846600650 OK ( 0.47 sec) no_ot_precond_7.inp -24.50843741735982 OK ( 0.50 sec) no_ot_precond_8.inp -24.50843741735982 OK ( 0.50 sec) no_ot_precond_10.inp -24.51330398781545 OK ( 0.43 sec) no_ot_precond_11.inp -24.51330398781545 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine-2 (192 of 267) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-14 (204 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976292 OK ( 8.08 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 8.71 sec) Cu-H2-qmmm-image-2.inp -1.15440438005047 OK ( 8.16 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 13.65 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-image (188 of 267) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-10 (205 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494426 OK ( 18.10 sec) H2O-02.inp -17.157097357546640 OK ( 19.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-2 (191 of 267) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine (206 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113950 OK ( 4.35 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.49 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.15 sec) dftd2_t4.inp -0.02785607360072 OK ( 3.07 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.59 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.31 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.94 sec) dftd3src1.inp -0.02610167828267 OK ( 6.19 sec) dftd3src2.inp -0.01190472610032 OK ( 15.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dft-vdw-corr-1 (194 of 267) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-1 (207 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.81 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.76 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.79 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.84 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.80 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.88 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.84 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.84 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452884E-02 OK ( 14.63 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 15.26 sec) mtd_test0_cuthill.inp -0.876148634947E-02 OK ( 15.07 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 15.06 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 14.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-15 (177 of 267) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest_2 (208 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.24 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.24 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.23 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.22 sec) epc_1.inp -4.07357205844602 OK ( 0.28 sec) epc_2.inp -4.07355023693330 OK ( 0.20 sec) epc_3.inp -4.10500910796087 OK ( 0.32 sec) epc_4.inp -4.07358020377115 OK ( 0.32 sec) fdeb_1.inp - OK ( 2.50 sec) fdeb_2.inp - OK ( 2.62 sec) fdeb_3.inp - OK ( 2.62 sec) fdeb_4.inp - OK ( 3.06 sec) fdeb_5.inp - OK ( 2.48 sec) fdeb_6.inp - OK ( 3.16 sec) fdeb_7.inp - OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/DFTB/regtest (195 of 267) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-1 (209 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.97 sec) HeH-cdft-secant.inp -2.43380161367011 OK ( 4.42 sec) HeH-cdft-broyden-bt1.inp -2.43247404298243 OK ( 7.31 sec) HeH-cdft-broyden-bt2.inp -2.43226496743164 OK ( 7.04 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788891478 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-4-1 (199 of 267) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-2 (210 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.04 sec) TMC_1pot_H2ONH4.inp 0.20328768924022134 OK ( 0.19 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.95 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.38 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.27 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.84 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.93 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.92 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.39 sec) TMC_sub_box.inp - OK ( 1.83 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.16 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TMC/regtest (201 of 267) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-2-erf (211 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730785 OK ( 4.41 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 4.54 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475014 OK ( 14.94 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-gapw (198 of 267) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-md-lgvregion (212 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.39 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.39 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.35 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.37 sec) epc_1.inp -5.77019903377017 OK ( 0.41 sec) epc_2.inp -5.77017237051011 OK ( 0.31 sec) epc_3.inp -5.77019903377017 OK ( 0.45 sec) epc_4.inp -5.77021119370205 OK ( 0.55 sec) fdeb_1.inp - OK ( 2.80 sec) fdeb_2.inp - OK ( 2.86 sec) fdeb_3.inp - OK ( 2.68 sec) fdeb_4.inp - OK ( 3.18 sec) fdeb_5.inp - OK ( 2.64 sec) fdeb_6.inp - OK ( 3.34 sec) fdeb_7.inp - OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/xTB/regtest (196 of 267) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-2-swave (213 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316827E-02 OK ( 4.02 sec) LiH-stress-lda-uks.inp -5.41331233594E-02 OK ( 6.57 sec) LiH-stress-pbe-rks.inp 3.10592428842E-01 OK ( 5.89 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 11.58 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.34 sec) SiC-stress-tpss.inp 1.33145056114E+00 OK ( 25.05 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490020E-01 OK ( 11.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-stress (186 of 267) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-8 (214 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 4.40 sec) crys_per_qmmm_anal.inp -0.03306937253981 OK ( 4.27 sec) crys_per_qmmm_spln.inp -0.03306936689281 OK ( 4.41 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 2.49 sec) acn-qmmm-re.inp -14.78512402428063 OK ( 1.56 sec) acn-conn-1.inp -291.98859224833785 OK ( 5.40 sec) wat_nacl.inp -16.691503876245214 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-4 (200 of 267) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-2 (215 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.43 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.53 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 10.73 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 10.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-chi-1 (203 of 267) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-eda (216 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.38 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 ( 0.16 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.15 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.16 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.17 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.16 sec) gmax.inp -0.108299222629E+01 OK ( 0.19 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.25 sec) argon_muc.inp -0.417066334171E+00 OK ( 2.07 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.89 sec) argon.inp -0.211229963864E+00 OK ( 1.69 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.65 sec) water_1.inp 0.374760458659E-02 OK ( 2.17 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.34 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.32 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.32 sec) water_2.inp 0.268336530288E-02 OK ( 2.00 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-1-1 (202 of 267) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-gauss (217 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566766 OK ( 27.72 sec) C2H4_GRRM.inp -13.92453880694734 OK ( 0.58 sec) h2o_GRRM.inp 1465.664690 OK ( 3.85 sec) C2H4_frozen_GRRM.inp -13.92453880694734 OK ( 0.58 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.62 sec) C2H4_SCINE.inp -13.13721155240694 OK ( 0.80 sec) h2o_SCINE.inp 1465.664690 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gpw-9 (197 of 267) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-3 (218 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.71 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.82 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.80 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.92 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.87 sec) water_mm3.inp 0.003534941656640 OK ( 0.04 sec) lamol.inp 0.808816509404E+00 OK ( 2.83 sec) imp_test_11.inp 0.804574647188983 OK ( 0.07 sec) imp_test_12.inp 0.804574647188983 OK ( 0.07 sec) imp_test_21.inp 0.804574647188983 OK ( 0.06 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.07 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.06 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.05 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.08 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.08 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.06 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 ( 0.05 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.06 sec) ignore.inp -0.911636536623E-06 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-14 (204 of 267) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-epr-2 (219 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 1.46 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 1.41 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 1.69 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 1.65 sec) o2_ot_refine_1.inp -31.50322326962602 OK ( 2.46 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 2.35 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 2.93 sec) o2_ot_refine_diis_2.inp -31.26277230138912 OK ( 2.82 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.41 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine (206 of 267) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-1-vib (220 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668600 OK ( 3.51 sec) water-cdft-1.inp 7.980507208154 OK ( 0.77 sec) water-cdft-2.inp 7.980507208154 OK ( 0.80 sec) water-cdft-3.inp 7.980507208154 OK ( 0.78 sec) water-cdft-4.inp 7.980507208154 OK ( 0.73 sec) water-cdft-5.inp 7.980507208154 OK ( 0.73 sec) water-cdft-6.inp 7.980507208154 OK ( 0.77 sec) water-cdft-9.inp 9.993315307080 OK ( 11.03 sec) water-cdft-7.inp 7.895327942825 OK ( 0.73 sec) water-cdft-8.inp 7.980463707323 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-1 (207 of 267) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa-qr (221 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006868 OK ( 10.09 sec) Li.inp -7.442887463667537 OK ( 15.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mp2-1 (209 of 267) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-all-electron (222 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/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 ( 0.38 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.37 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.39 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.43 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.48 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.43 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.45 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.36 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.73 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 3.19 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 3.15 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.42 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.46 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.57 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-10 (205 of 267) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-1 (223 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.70 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.90 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 2.05 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.30 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.84 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.45 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.85 sec) Si_tersoff_qmmm.inp -3418.06809308966194 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/SE/regtest_2 (208 of 267) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FARMING/regtest-1 (224 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994159 OK ( 2.38 sec) NO2-ROKS.inp -203.77833570926859 OK ( 5.58 sec) C-levelshift.inp -37.44694658478029 OK ( 2.70 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 8.44 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-gapw-2 (210 of 267) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TMC/regtest_ana_post_proc (225 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030263 OK ( 2.40 sec) langevin_regions-2.inp -34.29678091855057 OK ( 2.46 sec) langevin_regions-3.inp -34.28350497030263 OK ( 2.44 sec) langevin_regions-4.inp -34.28727330165457 OK ( 2.50 sec) langevin_regions-5.inp -34.36743843099323 OK ( 3.89 sec) langevin_regions-6.inp -34.36335813030975 OK ( 3.88 sec) langevin_regions-7.inp -34.37404120268168 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-md-lgvregion (212 of 267) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-1 (226 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 3.04 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.81 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.90 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.65 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.76 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.66 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.72 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.82 sec) HeH-cdft-5.inp 0.1451730892979 OK ( 1.62 sec) HeH-cdft-6.inp 0.1451730892979 OK ( 1.54 sec) HeH-cdft-7.inp 0.1451730892979 OK ( 1.60 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.59 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-2 (215 of 267) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-9 (227 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.67 sec) G87_2.inp -0.145433971013E+01 OK ( 3.74 sec) G96.inp -0.136974966200E+01 OK ( 3.81 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.88 sec) water.inp -0.217671791224E-04 OK ( 2.24 sec) water_vel.inp 0.326955141886E-03 OK ( 2.21 sec) water_2.inp 0.210987116850E-02 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-8 (214 of 267) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine-3 (228 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053351 OK ( 22.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-eda (216 of 267) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-11 (229 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.56 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.14 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.18 sec) TMC_ana_dip_cl.inp - OK ( 0.13 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.22 sec) TMC_ana_extend_trajectory.inp - OK ( 0.59 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TMC/regtest_ana_post_proc (225 of 267) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-as (230 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/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 ( 0.03 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.05 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.05 sec) pnt-gss.inp -0.191065289715061 OK ( 0.04 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 ( 0.04 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.05 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.03 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.03 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-gauss (217 of 267) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-1 (231 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088645 OK ( 3.64 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104218 OK ( 3.71 sec) H2O-hybrid-pbe0.inp -76.31995335312718 OK ( 3.69 sec) H2O-hybrid-b3lyp.inp -76.37338940401889 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hybrid-1 (223 of 267) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-13 (232 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 6.71 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 6.66 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa-qr (221 of 267) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-3 (233 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.96 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.06 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-all-electron (222 of 267) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-2 (234 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.72 sec) farming-2.inp - OK ( 1.71 sec) farming-3.inp - OK ( 1.04 sec) farming-4.inp - OK ( 1.66 sec) farming-5.inp - OK ( 2.21 sec) farming-6.inp - OK ( 0.82 sec) farming-7.inp - OK ( 1.97 sec) farming-8.inp - OK ( 1.82 sec) farming-9.inp - OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FARMING/regtest-1 (224 of 267) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-3-1 (235 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 15.16 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.19 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-epr-2 (219 of 267) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mom-1 (236 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881088 OK ( 4.42 sec) wfn_ex2.inp -636.12635360967431 OK ( 4.16 sec) wfn_ex3.inp -636.12635356502938 OK ( 4.58 sec) wfn_ex4.inp -636.12635359100341 OK ( 4.92 sec) H2O-4.inp -636.04298707893372 OK ( 7.21 sec) LiH.inp 1.04528094398E+01 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-3 (218 of 267) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-1 (237 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.56 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.73 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-1 (226 of 267) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-3 (238 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.66 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.51 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.54 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-9 (227 of 267) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/optimize_input/regtest-1 (239 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683765 OK ( 0.82 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.84 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232904 OK ( 1.47 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232904 OK ( 1.42 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.63 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.56 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.91 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 0.80 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.32 sec) h2o_ot_precond_2.inp -16.06790080254980 OK ( 0.27 sec) h2o_ot_precond_3.inp -16.02559849783377 OK ( 0.34 sec) h2o_ot_precond_4.inp -15.85782186391539 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-refine-3 (228 of 267) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-11 (229 of 267) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-spin-spin-1 (240 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-properties/resp (241 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.65 sec) check_ex_14.inp 0.005020140884419 OK ( 0.12 sec) test_ex_14.inp 0.005020140884419 OK ( 0.13 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.11 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-13 (232 of 267) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-2 (242 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 3.12 sec) be.inp -14.49107600944470 OK ( 13.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-as (230 of 267) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-1 (243 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329368 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744068 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990624 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.86 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 1.69 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601990 OK ( 2.55 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799045 OK ( 22.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-2-swave (213 of 267) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-field (244 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.74 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.75 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.73 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-1 (237 of 267) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-3 (245 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153416 OK ( 1.40 sec) He_pao_initguess_exp.inp -2.888972913350859 OK ( 0.80 sec) He_pao_initguess_fock.inp -2.888972913350859 OK ( 0.80 sec) He_pao_initguess_rotinv.inp -2.888972913350859 OK ( 0.82 sec) He_pao_initguess_gth.inp -2.888972913350859 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-pao-3 (238 of 267) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-optbas (246 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.15 sec) driver.inp 0.1072347063760515E+03 OK ( 0.69 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.24 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/optimize_input/regtest-1 (239 of 267) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa (247 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 3.18 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 1.35 sec) H2-rtp.inp -0.90223968349592 OK ( 2.18 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.75 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.92 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rtp-1 (231 of 267) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-linearscaling (248 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.90 sec) 2gly_DIIS-NEB.inp -2.62726002520184 OK ( 1.76 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.32 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 1.79 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 1.77 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-2 (234 of 267) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SWARM/regtest-glbopt-1 (249 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa H2O-6.inp -17.14603641519599 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-elpa (247 of 267) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TAMC/regtest (250 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 3.08 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 3.96 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 4.40 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572301 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-cdft-3-1 (235 of 267) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS (251 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 7.90 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.65 sec) no-gapw-nics.inp 0.165144E+05 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-3 (233 of 267) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-3 (252 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 1.43 sec) h2o_pbe_mom_s1.inp -16.95846444426307 OK ( 1.40 sec) h2o_pbe_mom_s2.inp -16.85959056543660 OK ( 1.47 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 1.34 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 1.64 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 1.38 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-mom-1 (236 of 267) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lsroks (253 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-field efield.inp - OK ( 0.28 sec) dfield.inp - OK ( 0.21 sec) efield_md.inp 0.374760458659E-02 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-field (244 of 267) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-lrigpw (254 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.52 sec) H-0.inp -0.319258384771667 OK ( 0.16 sec) H2-0.inp -0.993280881213762 OK ( 0.39 sec) H2.inp -0.037305167769230 OK ( 0.25 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SE/regtest-3-1 (243 of 267) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.92 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 7.98 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 7.85 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 8.35 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 11.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-2-erf (211 of 267) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-2 (255 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-fftw (256 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.01 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-3 (245 of 267) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-quip (257 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.08 sec) w3-filter.inp -51.14051793253799 OK ( 1.76 sec) w3-filter-2.inp -78.30555080313485 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-linearscaling (248 of 267) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-libxc (258 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.30 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NEB/regtest-3 (252 of 267) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-plumed2 (259 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-quip (257 of 267) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sto (260 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.79 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.53 sec) LJ10_mincrawl_1.inp -0.28422284E-01 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/SWARM/regtest-glbopt-1 (249 of 267) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lsroks O2.inp -31.43642997434299 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-lsroks (253 of 267) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097532 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QMMM/QS/regtest-lrigpw (254 of 267) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-laplace-mp2-cubic (261 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-4 (262 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.90 sec) CH3OH_periodic.inp 2.456029 OK ( 0.84 sec) graphite.inp -1.073313 OK ( 2.38 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.85 sec) graphite_REPEAT.inp 0.006058 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-properties/resp (241 of 267) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-trustr (263 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nlmo (264 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.69 sec) he2_bug_disp.inp 0.144732E+03 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nmr-2 (242 of 267) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-ri (265 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983233 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-fftw (256 of 267) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 2.65 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 2.70 sec) vib-mixed.inp 2160.693948 OK ( 7.76 sec) dip-mixed.inp -17.248506334912918 OK ( 1.91 sec) vib-int-mixed.inp 2284.489403 OK ( 31.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ot-1-vib (220 of 267) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-gal19 (266 of 267) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NNP/regtest-1 (267 of 267) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-plumed2 (259 of 267) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.07 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/ATOM/regtest-libxc (258 of 267) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/FE/regtest-2 (255 of 267) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TAMC/regtest dimer.inp -31.336010785435196 OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/TAMC/regtest (250 of 267) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.72 sec) ch4-gapw-issc-2.inp 0.1124132863261977E+01 OK ( 1.98 sec) no-gapw-issc-1.inp 0.2411285287376843E+03 OK ( 2.61 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.85 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.67 sec) he-polar-1.inp 0.136258E+02 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-spin-spin-1 (240 of 267) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/Fist/regtest-gal19 (266 of 267) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS C.inp -5.33863059845552 OK ( 8.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS (251 of 267) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845299 OK ( 2.12 sec) opt-1.inp -.46916008E+03 OK ( 10.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-optbas (246 of 267) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sto H2O_t1.inp -75.65968909944453 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-sto (260 of 267) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 4.88 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.39 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 5.14 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 5.12 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/NNP/regtest-1 (267 of 267) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 1.19 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 1.12 sec) H2O-dft-ls-PROOT3.inp -17.031737715858107 OK ( 1.30 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 0.93 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.93 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154342 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154342 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.93 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 0.94 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 0.91 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.91 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.89 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154342 OK ( 0.90 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.92 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154342 OK ( 0.92 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154342 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-dm-ls-scf-4 (262 of 267) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 16.61 sec) Si-nlmos.inp 118.5296581662 OK ( 11.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-nlmo (264 of 267) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720032 OK ( 11.69 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943383 OK ( 13.28 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943382 OK ( 12.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-ri-laplace-mp2-cubic (261 of 267) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782870 OK ( 11.19 sec) FHchain-dogleg.inp -99.282984855903976 OK ( 40.52 sec) water-ionic-md-cauchy.inp -33.942337065602878 OK ( 5.52 sec) ice-block-diag-trustr.inp -137.557304501038260 OK ( 18.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-almo-trustr (263 of 267) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524361958 OK ( 9.03 sec) H2O-hfx-identity.inp -75.70775582872345 OK ( 8.19 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303446523 OK ( 14.59 sec) H2O-hybrid-b3lyp.inp -76.15358900493986 OK ( 1.51 sec) CH-hfx-ri-mo.inp -37.91967383840100 OK ( 1.53 sec) CH-hfx-ri-rho.inp -38.26006228355281 OK ( 11.45 sec) CH3-ADMM.inp -7.36918928538578 OK ( 7.74 sec) CH3-hfx-converged.inp -7.21317273072682 OK ( 28.37 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949204614 OK ( 35.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-hfx-ri (265 of 267) done in 125.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596749 OK ( 9.17 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840162816 OK ( 9.33 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269154 OK ( 5.85 sec) Cubic_RPA_CH3.inp -7.414901056475481 OK ( 12.96 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952342 OK ( 8.04 sec) RPA_kpoints_H2O.inp -17.384612021186545 OK ( 108.96 sec) RPA_kpoints_H2O_batched.inp -17.384612021323541 OK ( 137.60 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519552 OK ( 35.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/tests/QS/regtest-rpa-cubic-scaling (171 of 267) done in 336.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-12-05_11-21-30 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=137.6, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=61.00929999999992, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=41.92379999999996, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=24.962999999999994, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=15.747000000000018, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.452000000000007, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3398 Total number of tests 3398 GREPME 0 0 3398 0 3398 X Summary: correct: 3398 / 3398; 27min Status: OK -------------------------------------------------------------------------- Regtest took 1618.00 seconds. -------------------------------------------------------------------------- Sat Dec 5 11:48:27 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-12-05 11:48:28+00:00