StartDate: 2020-02-19 19:42:51+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: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test 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-d3691ee-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 2d9cade4039a Step 3/9 : WORKDIR /workspace ---> Running in e6ab4c1ce69d Removing intermediate container e6ab4c1ce69d ---> 3e05fa911344 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 287d59f91425 Step 5/9 : RUN ./install_basics.sh ---> Running in 1d7475943a0b debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13917 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container 1d7475943a0b ---> a0cd5ed0c553 Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 9eb3df4cac0b Step 7/9 : RUN ./install_regtest.sh local pdbg ---> Running in 22ba140b495e './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './local_valgrind.popt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.popt' './local_valgrind.sopt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.sopt' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container 22ba140b495e ---> 56dc221e679d Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> f7c200cbf2b7 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "pdbg"] ---> Running in 393ae1514e69 Removing intermediate container 393ae1514e69 ---> 794e0feb4b7f Successfully built 794e0feb4b7f Successfully tagged gcr.io/cp2k-org-project/img_cp2k-pdbg-arch-132:gittree-6fc539c-buildargs-93a4719 Pushing image cp2k-pdbg... done. #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test ========== Running Test ========== ========== 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 Wed Feb 19 19:55:51 UTC 2020 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51 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 --------------------------- GIT ------------------------------------------ CommitSHA: 26675c831e1a8448c8cd6ab0d75aa144c42e8967 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 63b74ea040356b22c545a7e76e4c29f7079a0f9a Commmit SHA of submodule in exts/dbcsr: 68b4e4889133aaa46a62b19cf6dc083bac5acf92 CommitTime: 2020-02-19 14:47:33 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: docker: Set OMP_NUM_THREADS in i-PI test --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115610 115610 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SPFFT -D__SIRIUS -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fsanitize=leak -fcheck=all -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-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/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/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.4.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.4/lib' LIBS = -lsirius -lspfft -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -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 -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -llapack -lblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc2 (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-2020-02-19_19-55-51/make.out) make -j 32 ARCH=local VERSION=pdbg went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg : linux-vdso.so.1 (0x00007ffd04739000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/liblsan.so.0 (0x00007f11eb587000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f11eb355000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f11eae0c000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f11eabe8000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f11ea99e000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f11ea52f000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f11ea2f5000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f11ea0ee000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f11e9eea000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f11e9b0b000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f11e98ee000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f11e96cf000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f11e94bb000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f11e9098000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f11e8e91000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f11e897e000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f11e875b000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f11e84dd000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f11e804d000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f11e7caf000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f11e7a79000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f11e7861000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f11e761a000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f11e7229000) /lib64/ld-linux-x86-64.so.2 (0x00007f11ec072000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f11e7021000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f11e664c000) -------------------------------------------------------------------------- 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-2020-02-19_19-55-51/test/UNIT/parallel_rng_types_unittest (1 of 260) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/test/UNIT/libcp2k_unittest (2 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/UNIT/parallel_rng_types_unittest (1 of 260) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-corr_dipm (3 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-gapw (4 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rs-dhft (5 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sos-mp2-lr (6 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rpa-lr (7 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-lr (8 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-xastdp (9 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/UNIT/libcp2k_unittest (2 of 260) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-negf (10 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-negf-fft (11 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa-axk (12 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa-rse (13 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-hirshfeld-2 (14 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-hirshfeld (15 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SIRIUS/regtest-1 (16 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-embed (17 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pod (18 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 3.55 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.86 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.97 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.72 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.86 sec) HeH-cdft-3.inp 1.197176187909 OK ( 0.83 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-hirshfeld (15 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-1 (19 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143381 OK ( 9.21 sec) H2O-srLDAlrMP2.inp -14.953293495365852 OK ( 11.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rs-dhft (5 of 260) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-2 (20 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 3.46 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 2.02 sec) HeH-cdft-state-2.inp 1.849710969900 OK ( 4.12 sec) HeH-mixed-cdft-1.inp 204.357138289191 OK ( 1.36 sec) HeH-mixed-cdft-2.inp 154.149819064026 OK ( 1.49 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.55 sec) HeH-mixed-cdft-8.inp 204.357138289191 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-hirshfeld-2 (14 of 260) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-3 (21 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775046 OK ( 19.55 sec) Cubic_RPA_RSE_H2.inp -1.174786326067126 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa-rse (13 of 260) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-diag (22 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455485 OK ( 17.14 sec) H2O-sos-mp2-lr.inp -16.861066997408088 OK ( 16.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sos-mp2-lr (6 of 260) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-1 (23 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 8.03 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 30.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-corr_dipm (3 of 260) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-2 (24 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411406304 OK ( 18.69 sec) RPA_AXK_H2O_svd.inp -17.230359328505134 OK ( 19.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa-axk (12 of 260) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-3 (25 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621623 OK ( 12.14 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018873 OK ( 6.25 sec) H2O-rpa-axk-lr.inp -16.840956522837313 OK ( 13.96 sec) H2O-rpa-cubic-lr.inp -16.867724874163745 OK ( 15.66 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482555740 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rpa-lr (7 of 260) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-4 (26 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-negf li_chain.inp - OK ( 62.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-negf (10 of 260) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-5 (27 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265772 OK ( 10.79 sec) H2O-mp2-gpw-lr.inp -16.964068900743445 OK ( 6.89 sec) H2O-ri-mp2-lr.inp -16.861821881785843 OK ( 12.26 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033281 OK ( 34.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-lr (8 of 260) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-strong (28 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 76.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-negf-fft (11 of 260) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa-2 (29 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225575 OK ( 0.73 sec) H2O-elpa-redistribute-forced.inp -16.973327967225575 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa-2 (29 of 260) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-5 (30 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 3.12 sec) H2O-32-xtb-ls-2.inp -46.150675466684632 OK ( 1.05 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 1.07 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 1.41 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 1.41 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 1.27 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 1.36 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 1.41 sec) H2O-xtb-tc2-1.inp -92.315984177974570 OK ( 1.34 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 1.49 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.87 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.88 sec) h2o_vib.inp 1465.664690 OK ( 4.10 sec) tmol.inp -41.908538858132452 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-4 (26 of 260) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Pimd/regtest-1 (31 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.42 sec) h2o_rtp.inp -5.76549019125161 OK ( 10.50 sec) h2o_emd.inp -5.76683221361974 OK ( 6.87 sec) si8_wan.inp -14.36403406798007 OK ( 2.88 sec) si_kp.inp -14.75266668089119 OK ( 5.62 sec) tmol.inp -41.90853885813242 OK ( 1.46 sec) ch2o.inp -7.84456570305607 OK ( 0.49 sec) ch2o_print.inp -7.84456570305607 OK ( 0.65 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.95 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.58 sec) ch2o_loc.inp -13.55045387785821 OK ( 2.55 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.35 sec) si_print.inp -14.75266668088230 OK ( 5.89 sec) si_band.inp -14.75266668088230 OK ( 4.34 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.63 sec) graphite-stm.inp -7.91352193418531 OK ( 8.12 sec) si_dos.inp -14.75266668088230 OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-3 (25 of 260) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Pimd/regtest-2 (32 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 1.81 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 3.77 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 7.12 sec) He2H-cdft-state-2a.inp 1.994632273687 OK ( 6.60 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 3.27 sec) He2H-mixed-cdft-1.inp -6.84813719587779 OK ( 2.87 sec) He2H-mixed-cdft-2.inp -7.90368524090223 OK ( 2.74 sec) He2H-mixed-cdft-3.inp -5.78009324693000 OK ( 2.08 sec) He2H-mixed-cdft-4.inp -6.73674733851754 OK ( 11.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-5 (30 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-grad (33 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 2.91 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 5.53 sec) H2O-field.inp - OK ( 19.02 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.29 sec) HF-field.inp -5.62817044142932 OK ( 2.99 sec) HF-field-gopt.inp -5.66007154583819 OK ( 1.98 sec) HF-field-debug.inp - OK ( 17.13 sec) HF-dfilter-debug.inp - OK ( 9.48 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 3.52 sec) HF-dfield.inp -5.66099020967573 OK ( 1.38 sec) HF-dfield-debug.inp - OK ( 9.11 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.29 sec) HF-loc-field-gopt.inp -5.66976248348038 OK ( 3.06 sec) HF-loc-field-debug.inp - OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-2 (24 of 260) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-2 (34 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 22.44 sec) bn.inp -50.599959228858154 OK ( 23.78 sec) BNH2-sheet.inp -13.641848381243715 OK ( 19.23 sec) FH-chain.strong.inp -98.638850796080746 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-strong (28 of 260) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-2 (35 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 62.47 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 62.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-3 (21 of 260) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-2 (36 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.68 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.72 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.38 sec) ch2o_smear.inp -7.19650182424156 OK ( 3.70 sec) tmol.inp -41.90853885813242 OK ( 1.27 sec) h2.inp -1.03458111733093 OK ( 0.76 sec) h2o-md.inp -185.14802701318166 OK ( 18.51 sec) h2o_str.inp -5.76547341028093 OK ( 7.30 sec) h2o-atprop.inp -185.16704903931222 OK ( 19.55 sec) h2o-atprop0.inp -187.45499307089005 OK ( 2.98 sec) si_geo.inp -14.55678348854956 OK ( 3.88 sec) si_kp.inp -14.75431646498811 OK ( 50.63 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-1 (23 of 260) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-3 (37 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 4.14 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 4.90 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 4.65 sec) He2-mixed-cdft-diag-1.inp 444.493157682005 OK ( 2.51 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.56 sec) He2-mixed-cdft-diag-3.inp 444.493471275983 OK ( 2.50 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 2.49 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 2.58 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 2.67 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112583557 OK ( 4.00 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417733836 OK ( 3.87 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790102911 OK ( 2.58 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520055 OK ( 27.09 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492487 OK ( 23.88 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423330 OK ( 31.58 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178878 OK ( 29.69 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401446 OK ( 16.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-diag (22 of 260) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-p-efield (38 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 24.43 sec) hellium-pbe-4A.inp -4.96152027219956 OK ( 49.19 sec) hellium-pbe-5A.inp -4.96149931118753 OK ( 34.81 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 26.94 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 70.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pod (18 of 260) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-stress (39 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 61.37 sec) ice.inp -46.31849039679943 OK ( 17.61 sec) ice2.inp -46.30633640977951 OK ( 36.41 sec) Ru_geo.inp -7.01246011345379 OK ( 30.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/xTB/regtest-5 (27 of 260) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa (40 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 21.02 sec) h2o_polar.inp 0.164538039001E+02 OK ( 25.25 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 14.54 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 19.65 sec) h2o_gga.inp 0.163373158129E+02 OK ( 53.15 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 64.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-1 (19 of 260) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kg (41 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SIRIUS/regtest-1 Au.inp -147.225566687889739 OK ( 28.57 sec) Fe.inp -253.637351912144226 OK ( 24.80 sec) Fe_dos.inp -253.637351912144226 OK ( 24.47 sec) He-full-potential.inp -2.834735462881005 OK ( 97.78 sec) SrVO.inp -156.376729563931974 OK ( 36.30 sec) LiF.inp -36.658529561211097 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SIRIUS/regtest-1 (16 of 260) done in 226.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ec (42 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918460 OK ( 19.54 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918460 OK ( 20.66 sec) CH3-BP-CAUCHY.inp -7.34857884918460 OK ( 19.66 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959500 OK ( 11.23 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 17.34 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 5.76 sec) O2-triplet-ADMMS.inp -31.32005439209948 OK ( 49.91 sec) MD-1.inp -8.05212222318350 OK ( 39.52 sec) H2-geo-ALL.inp -1.15504228285267 OK ( 22.18 sec) MD-2-ALL.inp -8.05318571872217 OK ( 30.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-gapw (4 of 260) done in 246.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-4 (43 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331268006E+02 OK ( 64.31 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 63.19 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 21.93 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 71.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-debug-2 (20 of 260) done in 226.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-8 (44 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 44.19 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.43 sec) H2O-B3LYP-full.inp 519.570612 OK ( 18.27 sec) H2O-B3LYP-full-restart.inp - OK ( 1.84 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 30.36 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.40 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 6.27 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.43 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 7.84 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 50.29 sec) CH3-PBE-uks.inp 265.243216 OK ( 53.37 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.62 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 7.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-xastdp (9 of 260) done in 252.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-3 (45 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 21.84 sec) ch2o_t2.inp 0.241502E+00 OK ( 32.41 sec) ch2o_t3.inp 0.183087E+00 OK ( 18.04 sec) ch2o_t4.inp 0.241502E+00 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-3 (37 of 260) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-3 (46 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034531 OK ( 14.52 sec) H2O_grad_gpw.inp -16.990049509892916 OK ( 16.25 sec) H2_H2_no_freeHFX.inp -2.307711033963854 OK ( 9.28 sec) O2_dyn.inp -31.519145469519430 OK ( 10.21 sec) O2_dyn_mme.inp 0.50585916 OK ( 23.80 sec) CH_dyn_screen.inp -5.700371305154061 OK ( 11.33 sec) MOM_MP2_geoopt.inp -13.969020171908037 OK ( 14.30 sec) H2O_MD_mme.inp -17.056807611794603 OK ( 19.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-grad (33 of 260) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-5 (47 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50933926E+00 OK ( 10.40 sec) H2O_stress_numdiag_mme.inp 7.69739708E-02 OK ( 11.73 sec) H2_stress_num.inp -3.92969741E+00 OK ( 14.47 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 10.28 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 14.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-stress (39 of 260) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx (48 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 20.79 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890010 OK ( 25.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-3 (46 of 260) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-2 (49 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.50 sec) H2O-sl.inp -16.68704759380182 OK ( 2.20 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.75 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.25 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.72 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-2 (49 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-7-1 (50 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376172 OK ( 13.24 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244193 OK ( 11.07 sec) RI_RPA_CH3.inp -7.415612316023350 OK ( 16.14 sec) RI_RPA_H2O_SYRK.inp -17.145691221376172 OK ( 12.81 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 6.14 sec) RI_RPA_H2O_minimax.inp -17.145691263471374 OK ( 12.46 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 13.10 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055682 OK ( 17.25 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745323 OK ( 6.84 sec) RI_RPA_H2O_svd.inp -17.145632690184978 OK ( 13.13 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844236 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-rpa (40 of 260) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mom-2 (51 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kg H2_MD.inp -3.154885003528268 OK ( 24.02 sec) H2_MD-2.inp -3.154887180613954 OK ( 19.24 sec) H2_MD-3.inp -2.128219426342941 OK ( 13.30 sec) H2-libxc.inp -3.045352311648390 OK ( 1.31 sec) H2-libxc-ot.inp -3.045352311439545 OK ( 4.70 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 2.41 sec) geo-phase-1.inp -2.229629660830025 OK ( 29.51 sec) geo-phase-2.inp - OK ( 0.23 sec) H2_KG-1.inp -3.085715086489010 OK ( 1.52 sec) H2_KG-2.inp -3.226998640609392 OK ( 6.12 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 2.73 sec) H2_H2O-xcLLP.inp -18.143534964747047 OK ( 2.57 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 2.77 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 2.57 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 2.64 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 4.82 sec) H2_H2O_lsks.inp -18.130225854904936 OK ( 3.93 sec) H2-none.inp -3.359679553105920 OK ( 3.76 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 2.64 sec) H2_H2O-lri.inp 0.00011458 OK ( 11.25 sec) H2_H2O-kglri.inp -18.315743089780177 OK ( 11.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kg (41 of 260) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw (52 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 37.82 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 36.05 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 54.56 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 40.50 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 42.77 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 32.31 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 31.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-2 (36 of 260) done in 283.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rel (53 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387629 OK ( 2.93 sec) H2_H2O_ec.inp -18.464108628166418 OK ( 6.75 sec) H2_H2O_ecprim.inp -18.407102543305747 OK ( 5.04 sec) 2H2O_ecmao.inp -34.083890171064482 OK ( 18.23 sec) 2H2O_ecmao2.inp -34.502458683342930 OK ( 142.46 sec) H2O_ec.inp -17.262953794246034 OK ( 5.96 sec) HF_ec_dipole.inp -24.891706036835426 OK ( 10.09 sec) HF_ec_field.inp -24.890870603139522 OK ( 9.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ec (42 of 260) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-qps (54 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089234 OK ( 2.46 sec) H2O-hfx-2.inp -75.88215405089232 OK ( 2.77 sec) H2O-hfx-3.inp -75.90339016479435 OK ( 2.63 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 8.42 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 8.27 sec) H2O_pw.inp -3.7204188635 OK ( 5.90 sec) 4H2O-disk.inp -301.75610704461644 OK ( 9.38 sec) 4H2O-mix-disk-ram.inp -301.75610704461644 OK ( 10.25 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461644 OK ( 21.25 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 22.95 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 13.80 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 17.63 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 3.08 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.33 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 7.55 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 7.46 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 11.43 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 15.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx (48 of 260) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-1 (55 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 58.25 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 58.67 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.32 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 4.57 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 5.72 sec) w512_pint_piglet.inp 218.99114652708548 OK ( 40.45 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 6.61 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 7.21 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 8.28 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.76 sec) he32_density.inp -2.1415575929544158E-005 OK ( 4.50 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 36.25 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 13.90 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 40.95 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 38.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Pimd/regtest-2 (32 of 260) done in 365.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-1 (56 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 7.29 sec) si8_kerker.inp -31.15224294850920 OK ( 7.30 sec) si8_pulay.inp -31.16058546016069 OK ( 7.39 sec) si8_broy.inp -31.14863007616837 OK ( 7.62 sec) si8_pulay_md.inp -31.16148751725107 OK ( 28.29 sec) si8_pulay_skip.inp -31.16145405088855 OK ( 13.31 sec) si8_pulay_reduce.inp -31.16058546016056 OK ( 7.72 sec) si8_pulay_restore.inp -31.16058546016069 OK ( 7.78 sec) si8_pulay_inverse.inp -31.16058546016067 OK ( 7.39 sec) si8_pulay_inv_dbcsr.inp -31.16058546015544 OK ( 7.30 sec) si8_pulay_off.inp -33.01431207828865 OK ( 7.29 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 7.40 sec) si8_pulay_mocubes.inp -31.16058546016069 OK ( 7.20 sec) si7c_kerker_test4.inp -32.89092890918084 OK ( 8.89 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 12.03 sec) si7c_pulay_gapw.inp -32.83710556023757 OK ( 11.95 sec) si7c_broy_gapw.inp -32.76991775855260 OK ( 13.35 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205779 OK ( 16.79 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 3.11 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 18.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-5 (47 of 260) done in 226.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-3 (57 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360946936 OK ( 53.06 sec) H2O_H2_pbe_mp2.inp -18.317851232515356 OK ( 50.93 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664746342 OK ( 12.72 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805910414 OK ( 77.98 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711927 OK ( 14.79 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558194 OK ( 14.21 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 27.03 sec) H2O_H2_pbe_grid.inp -18.324624974105525 OK ( 45.66 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387299 OK ( 12.52 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 11.21 sec) H_H_given_embed.inp -0.490806789474797 OK ( 3.50 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164720 OK ( 89.89 sec) H2O_H2_pbe_FAB.inp -18.382658542703926 OK ( 73.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-embed (17 of 260) done in 500.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-slab (58 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.29 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.41 sec) h2o_pint_qs_nve.inp -17.137404051108650 OK ( 14.32 sec) h2o_pint_qs_nose.inp -17.129537082523921 OK ( 14.67 sec) h2o_pint_qs_nose_restart.inp -17.129536882957883 OK ( 14.87 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.30 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.28 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.29 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.31 sec) he32_only.inp -2.1415575929544158E-005 OK ( 59.95 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 58.63 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 63.55 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 65.89 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 61.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Pimd/regtest-1 (31 of 260) done in 414.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-pseudo (59 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860950 OK ( 4.85 sec) H2O-field-gopt-lsd.inp -16.84348812829989 OK ( 8.65 sec) H2O-field.inp -15.90320150373295 OK ( 1.32 sec) H2O-field-lsd.inp -15.92914916395195 OK ( 2.37 sec) HF-field.inp -24.70767796237112 OK ( 10.48 sec) HF-field-gopt.inp -24.70292863028892 OK ( 30.36 sec) HF-field-debug.inp - OK ( 52.10 sec) HF-dfilter-debug.inp - OK ( 28.43 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 21.69 sec) HF-dfield.inp -24.70404339826413 OK ( 10.75 sec) HF-dfield-debug.inp - OK ( 49.31 sec) HF-loc-field.inp -24.70412191165739 OK ( 11.50 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 34.05 sec) HF-loc-field-debug.inp - OK ( 25.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-p-efield (38 of 260) done in 305.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-scc (60 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.97 sec) si8_broy_stm.inp -30.92831595105482 OK ( 6.95 sec) si8_broy_wc.inp 1902.3470385289 OK ( 5.23 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 6.21 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 6.35 sec) si8_broy_dav_t300.inp -30.97124289400494 OK ( 7.91 sec) si8_broy_dav_t300_r.inp -31.06536104800007 OK ( 11.25 sec) si8_broy_dav_t5000_r.inp -31.15851464347423 OK ( 7.78 sec) si8_broy_dav_t300_lsd.inp -30.97300207092933 OK ( 14.36 sec) si8_broy_std_md.inp -31.06548770704133 OK ( 19.70 sec) si8_broy_dav_md.inp -31.07283550679361 OK ( 19.71 sec) si8_broy_davsparse_md.inp -31.06607603272771 OK ( 18.06 sec) si8_broy_ch.inp -30.95911274380950 OK ( 14.38 sec) mao_1.inp -34.30168601782006 OK ( 23.37 sec) mao_2.inp -34.30168601782006 OK ( 19.84 sec) mao_3.inp -34.30168601782006 OK ( 19.29 sec) mao_4.inp -16.76483187199731 OK ( 22.16 sec) mao_5.inp -17.15424637319673 OK ( 6.16 sec) local_energy.inp -34.30165995964965 OK ( 7.22 sec) local_stress.inp -31.06560242710608 OK ( 24.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-8 (44 of 260) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-scc-2 (61 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764180 OK ( 8.54 sec) hcn_ts_r.inp 0.0841824090 OK ( 8.50 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 7.84 sec) hcn_ts_fix_e.inp -0.0641025071 OK ( 17.54 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 17.22 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 17.68 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 18.09 sec) hcn_md.inp -16.50121471893113 OK ( 11.14 sec) hcn_meta_coord.inp -16.65113632018281 OK ( 12.99 sec) hcn_meta_chaincoord.inp -16.64019903523851 OK ( 12.86 sec) hcn_meta_chaincoord_kind.inp -16.64019903523851 OK ( 15.09 sec) H2O_meta_pop.inp -17.15519747839729 OK ( 14.71 sec) H2O_meta_langevin.inp -17.16840560321165 OK ( 15.82 sec) Au13ico_mtd.inp -433.32355790139383 OK ( 26.87 sec) Au12_rmsd_AB_mtd.inp -397.79481882167386 OK ( 20.88 sec) Au12_rmsd_A_mtd.inp -397.77606915974752 OK ( 20.67 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 10.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-3 (45 of 260) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-3 (62 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 21.19 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 26.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-1 (55 of 260) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot (63 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.71 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.73 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.88 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 4.39 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 4.30 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 3.19 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 3.29 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.93 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.25 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.56 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.53 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.30 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.34 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.40 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.28 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.34 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.86 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.99 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.20 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.96 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 3.13 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 3.12 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.50 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.81 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.87 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 3.76 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.31 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 3.28 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 3.09 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 3.24 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.31 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 3.21 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 3.37 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 3.46 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 3.27 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.42 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.57 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 7.21 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 8.48 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 5.48 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 12.38 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 5.05 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.92 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.05 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 2.36 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.94 sec) UO2-4x4x4-autofit.inp -948.240950199940926 OK ( 2.23 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.33 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.57 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.31 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.36 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.41 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-7-1 (50 of 260) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-1 (64 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-3 cc1.inp -45.38964266770503 OK ( 62.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-3 (57 of 260) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-1 (65 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 2.63 sec) H2O_pao_exp.inp -17.202700832965462 OK ( 19.93 sec) H2O_pao_fock.inp -17.202700809205808 OK ( 45.80 sec) H2O_pao_rotinv.inp -17.202692125273014 OK ( 103.11 sec) H2O_pao_eq_prim.inp -17.202700829851953 OK ( 1.35 sec) H2O_pao_gth.inp -17.202684748183714 OK ( 46.16 sec) H2O_pao_exp_cluster.inp -17.202700830164332 OK ( 1.76 sec) H2O_pao_exp_cluster_sp.inp -17.202701605923277 OK ( 1.29 sec) H2O_pao_exp_sp.inp -17.202700328567978 OK ( 1.33 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 44.36 sec) H2O_pao_exp_hybrid.inp -17.202700830084257 OK ( 8.07 sec) H2O_pao_fock_hybrid.inp -17.202700806798699 OK ( 13.48 sec) H2O_pao_rotinv_hybrid.inp -17.202694076103061 OK ( 38.35 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 4.77 sec) H2O_ref2.inp -17.202822380853696 OK ( 2.83 sec) H2O_pao_rotinv_restart.inp -17.202811345550447 OK ( 2.88 sec) H2O_pao_check_grad.inp - OK ( 22.28 sec) H2O_pao_mixing.inp -17.204697953022404 OK ( 24.75 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-2 (35 of 260) done in 406.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-3 (66 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413119 OK ( 14.44 sec) evGW_H2O_PBE.inp -17.052375554376042 OK ( 16.79 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203857657695 OK ( 18.93 sec) evGW_OH_PBE.inp -16.414924714824075 OK ( 15.65 sec) evGW_H2O_PBE_RI_HFX.inp -13.112415607697610 OK ( 14.84 sec) G0W0_H2O_PBE_periodic.inp -17.143194693993166 OK ( 20.90 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 13.24 sec) evGW_OH_PBE_svd.inp -16.414906390693162 OK ( 15.16 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.112371113775307 OK ( 13.87 sec) scGW0_H2O_PBE.inp -17.118381127539774 OK ( 13.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw (52 of 260) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-3 (67 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 2.04 sec) H2O-6.inp -17.14603641576940 OK ( 0.89 sec) H2-geo-1.inp -0.58531808517431 OK ( 1.65 sec) H2-geo-2.inp -1.12365243716354 OK ( 5.11 sec) H2-geo-3.inp -1.12364549811056 OK ( 4.32 sec) H2-geo-4.inp -1.09108573590439 OK ( 11.88 sec) H2-geo-5.inp -1.15154865140785 OK ( 28.24 sec) Cu.inp -64.51883502592328 OK ( 1.84 sec) H2O-debug-1.inp -8.12084591824419 OK ( 5.35 sec) H2O-debug-2.inp -16.00183627256370 OK ( 2.47 sec) H2O-debug-3.inp -15.74262975087414 OK ( 1.64 sec) H2O-debug-4.inp -15.74262975087414 OK ( 1.88 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 9.91 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 21.59 sec) H2O-debug-7.inp -34.01122049553707 OK ( 18.16 sec) C2H4-meta.inp -14.34735860769278 OK ( 2.08 sec) test-pdb.inp -115.77996962493067 OK ( 5.38 sec) H2O+SC.inp - OK ( 3.56 sec) spin_restraint.inp -4.63868802469334 OK ( 5.24 sec) H2O-meta_g.inp -17.16168353864566 OK ( 8.71 sec) H2O-meta_hydro.inp -77.65379785725769 OK ( 11.67 sec) H2O-7.inp -17.14737299477587 OK ( 3.08 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 2.36 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 2.36 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 2.00 sec) NO2-EFG-1.inp 0.2895206349773041E+00 OK ( 1.81 sec) H2O-8.inp -16.99998002341023 OK ( 1.65 sec) H2O-9.inp -17.16151288983609 OK ( 11.57 sec) H.inp -0.40345508311902 OK ( 1.87 sec) basis_none_1.inp -17.10569678703752 OK ( 23.47 sec) basis_none_2.inp -17.11076726662861 OK ( 17.46 sec) cell-1.inp -21.0495583581 OK ( 1.66 sec) cell-2.inp -21.0496558677 OK ( 1.52 sec) He3_multi_ddapc.inp -7.33496694520624 OK ( 3.03 sec) N.inp -9.66927782045851 OK ( 1.12 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.16 sec) h2o-otdiag.inp -17.09951347001578 OK ( 5.38 sec) h2o-diag.inp -16.10105776220371 OK ( 0.82 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 1.71 sec) h2o-otdiag-lsd.inp -12.43939517292074 OK ( 6.15 sec) H2O-extpot.inp -17.140002715561568 OK ( 7.01 sec) H-extpot.inp 0.367583149161544 OK ( 2.30 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 9.79 sec) H2O-read_cube.inp -17.165069594465507 OK ( 5.54 sec) 2H2O_meta_welltemp.inp -34.16302155141446 OK ( 5.29 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 2.81 sec) H2O-gapw.inp -17.13880431623734 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-4 (43 of 260) done in 321.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-opt (68 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 31.24 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 35.07 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144971 OK ( 41.25 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 54.95 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 44.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mom-2 (51 of 260) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-block (69 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 95.01 sec) Ar_2.inp -1055.79170847233854 OK ( 8.60 sec) Ar_3.inp -1055.30526447111015 OK ( 8.24 sec) Al_1_4.inp -8.27931596226338 OK ( 44.18 sec) H_sym.inp - OK ( 3.03 sec) cc1.inp -45.64761389790358 OK ( 58.84 sec) cc2.inp -46.03625569798401 OK ( 63.14 sec) C_bs.inp -11.26359819449280 OK ( 5.11 sec) C_band1.inp -45.08915810859661 OK ( 19.10 sec) C_band2.inp -45.08915810859661 OK ( 17.95 sec) C_band3.inp -45.08903830930010 OK ( 25.47 sec) ccn1.inp 12.8455 OK ( 20.75 sec) ccn2.inp 12.8456 OK ( 27.59 sec) ccn3.inp 3.7586 OK ( 9.80 sec) ccn4.inp 3.7586 OK ( 13.26 sec) cc2_lri.inp -55.63725191008513 OK ( 43.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-2 (34 of 260) done in 478.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ls-rtp (70 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291518 OK ( 13.92 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157077 OK ( 39.88 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 4.70 sec) H2O-ADMMS.inp -16.85334183947308 OK ( 6.38 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 41.63 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257254 OK ( 58.56 sec) O2-triplett-ADMMS.inp -31.21968910683277 OK ( 11.36 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-qps (54 of 260) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest-force-mixing (71 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 58.13 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 40.89 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 23.63 sec) H2O_dbl_cstr_otcg.inp -17.21985837788913 OK ( 24.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-1 (65 of 260) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-xc (72 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rel h2o-1.inp -75.93975427736078 OK ( 10.69 sec) h2o-2.inp -75.93978939365050 OK ( 10.29 sec) h2o-3.inp -75.94409355515000 OK ( 37.68 sec) h2o-4.inp -75.95928403953344 OK ( 38.14 sec) h2o-5.inp -75.51398967155998 OK ( 35.14 sec) Hg_rel.inp -19596.66535592695072 OK ( 130.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rel (53 of 260) done in 269.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-wfn-fitting (73 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414310 OK ( 19.94 sec) H2-block-02.inp -5.92585104414309 OK ( 20.19 sec) H2-block-03.inp -5.92585104414310 OK ( 20.02 sec) H2-block-04.inp -5.92585104414310 OK ( 20.17 sec) H2-block-05.inp -6.05772455347395 OK ( 5.30 sec) H2-block-06.inp -5.79943194406133 OK ( 40.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-block (69 of 260) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt (74 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 39.37 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 40.08 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 40.29 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 40.07 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 35.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-slab (58 of 260) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-stda (75 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.78 sec) geo_opt_cg_2pnt.inp -35.282422123859703 OK ( 0.77 sec) geo_opt_cg_fit.inp -35.282422125840135 OK ( 1.56 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 1.41 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.44 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.45 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 1.55 sec) cell_opt_direct_cg_gold.inp -35.644084195146654 OK ( 4.11 sec) cell_opt_direct_lbfgs.inp -35.644084204264580 OK ( 0.76 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653543 OK ( 4.46 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084166318606 OK ( 2.44 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938235 OK ( 5.95 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084198184416 OK ( 4.33 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084185901789 OK ( 1.76 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.17 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.85 sec) cs_geo_opt_cg_fit.inp -34.165775838192253 OK ( 2.26 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.97 sec) cs_geo_opt_lbfgs.inp -34.165775670048291 OK ( 0.40 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.82 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 1.22 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578690 OK ( 3.56 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212128 OK ( 0.57 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.16 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395704244345 OK ( 1.62 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426331 OK ( 3.05 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866208277 OK ( 2.60 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395746760338 OK ( 1.66 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266327 OK ( 0.94 sec) cell_sym_cubic.inp -129.122479135292110 OK ( 3.05 sec) cell_sym_hexagonal.inp -129.052065327597489 OK ( 3.92 sec) cell_sym_monoclinic.inp -129.286370318838294 OK ( 3.54 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702953070 OK ( 3.41 sec) cell_sym_none.inp -129.286370353391675 OK ( 3.39 sec) cell_sym_orthorhombic.inp -129.286369453596762 OK ( 3.31 sec) cell_sym_rhombohedral.inp -129.034371050829151 OK ( 2.78 sec) cell_sym_tetragonal_ab.inp -129.236924344669035 OK ( 3.09 sec) cell_sym_tetragonal_ac.inp -129.221950278988857 OK ( 2.89 sec) cell_sym_tetragonal_bc.inp -129.123186086819572 OK ( 2.71 sec) cell_sym_tetragonal.inp -129.236924344669035 OK ( 2.92 sec) cell_sym_triclinic.inp -129.286370353391675 OK ( 3.48 sec) cell_opt_constraint_none.inp -1210.562919202088324 OK ( 2.29 sec) cell_opt_constraint_xy.inp -1210.460826328313715 OK ( 2.73 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-opt (68 of 260) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-libxc (76 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 1.35 sec) NO2_lsd.inp -41.80953286582599 OK ( 3.87 sec) Ar-2.inp -21.04944232945006 OK ( 1.42 sec) Ar-3.inp -21.04610871679238 OK ( 0.91 sec) H2O_tddfpt.inp - OK ( 7.65 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 16.10 sec) Ar-4.inp -21.02354170107187 OK ( 2.49 sec) Ar-5.inp -20.99356122928000 OK ( 1.10 sec) pyridine.inp -57.88808977114639 OK ( 2.76 sec) Ar-12.inp -20.98454527375585 OK ( 0.37 sec) Ar-6.inp -63.10192148105189 OK ( 0.89 sec) Ar-7.inp -63.10192148105186 OK ( 0.82 sec) Ar-8.inp -63.10192148105186 OK ( 0.78 sec) Ar-9.inp -63.29915444324065 OK ( 1.38 sec) Ar-10.inp -63.29916456439324 OK ( 1.26 sec) Ar-11.inp -63.29916456439325 OK ( 1.13 sec) Ar-13.inp -21.19887771998746 OK ( 2.88 sec) K2.inp -0.37652979291129 OK ( 2.22 sec) H2.inp -1.06345574964568 OK ( 0.55 sec) H2O-geoopt.inp -17.15265558923488 OK ( 3.10 sec) H2O-fixed.inp -17.15247383311389 OK ( 3.01 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.96 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.90 sec) H2-inpp.inp - OK ( 0.67 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.94 sec) core_pp_1.inp -17.06757316657721 OK ( 0.53 sec) core_pp_2.inp -16.52445511125475 OK ( 0.83 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.22 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.89 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.64 sec) H2O-none.inp -17.64549062021280 OK ( 0.59 sec) H2O-noheader.inp -17.64549062021280 OK ( 0.57 sec) h4.t1.inp -2.09271001057167 OK ( 0.75 sec) h4.t2.inp -1.16908577342979 OK ( 0.88 sec) h4.t3.inp -2.02728809228231 OK ( 0.87 sec) h4.t4.inp 2.20545334176722 OK ( 0.84 sec) h4.t5.inp -2.09271001057167 OK ( 0.67 sec) h2.t1.inp -1.13667556231480 OK ( 9.11 sec) h2.t2.inp -1.13667556231480 OK ( 8.93 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 35.20 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 1.32 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 1.32 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.33 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 1.32 sec) Ne_debug.inp -34.33457110273915 OK ( 5.00 sec) ghost_md.inp 0.00000000000000 OK ( 4.00 sec) hf.inp -19.51410572340709 OK ( 0.54 sec) He_PBE.inp -1.14398524502663 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-1 (64 of 260) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-2 (77 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863462 OK ( 9.50 sec) argon06.inp -85.15930663357967 OK ( 4.78 sec) argon07.inp -84.99398235205152 OK ( 12.36 sec) argon08.inp -85.02799062154810 OK ( 12.34 sec) argon09.inp -85.03363749232177 OK ( 7.26 sec) argon10.inp -85.03362446785528 OK ( 7.25 sec) argon11.inp -84.67837136853495 OK ( 12.99 sec) argon12.inp -84.67843111943685 OK ( 17.43 sec) argon13.inp -84.82011187219250 OK ( 9.71 sec) argon14.inp -84.69943317947251 OK ( 4.47 sec) argon-beef.inp -42.46387625350550 OK ( 19.63 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.75 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.39 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 10.95 sec) dftd3bj_t4.inp -84.2983390350 OK ( 7.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-3 (67 of 260) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-1 (78 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.98 sec) H+.TI.inp 0.01842623370778 OK ( 0.93 sec) He2H-.inp -0.64219584186817 OK ( 0.84 sec) H+-bloechl.inp 0.01842328533378 OK ( 0.67 sec) He2H-bloechl-md.inp -0.53855807719409 OK ( 1.60 sec) He2H-bloechl.inp -0.33998448719936 OK ( 0.74 sec) H2O-bloechl.inp -17.15579833538223 OK ( 4.85 sec) H2O-bloechl-Spl.inp -17.15578542659972 OK ( 5.13 sec) H2O-bloechl-restraint.inp -17.14839328274116 OK ( 5.83 sec) CN.inp 0.751382 OK ( 0.96 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 4.32 sec) 2H2O_bsse.inp -0.000221 OK ( 2.88 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.79 sec) 3H2O_bsse.inp -1.271091 OK ( 5.17 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 5.16 sec) OH-H2O-bsse.inp -0.112213 OK ( 12.28 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.94 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 1.44 sec) H2O-ref-1.inp -17.14023455321826 OK ( 2.86 sec) H2O-ref-2.inp -17.14023455852142 OK ( 1.62 sec) H2O-ata.inp -17.14619638529464 OK ( 1.78 sec) CN-lowdin.inp 1.000000 OK ( 0.95 sec) H-ROKS.inp -0.47437344090953 OK ( 1.22 sec) N-ROKS.inp -9.72861898224371 OK ( 1.52 sec) O2-ROKS.inp -31.86289250210089 OK ( 5.44 sec) H+solv1.inp -0.10460403923648 OK ( 3.40 sec) H2O-solv.inp -14.76967241572270 OK ( 3.97 sec) H2O-solv2.inp -14.76967241572270 OK ( 3.87 sec) H2O-xc_none.inp -13.34544335665425 OK ( 3.01 sec) dynamics.inp -15.53408184194565 OK ( 0.94 sec) CH3OH.inp - OK ( 0.97 sec) rsgrid-dist-2.inp -17.15330028497963 OK ( 3.59 sec) rsgrid-dist-3.inp -16.47649111001170 OK ( 4.32 sec) dynamics-2.inp -17.19699427513456 OK ( 4.29 sec) ghost_overlap.inp -17.10554013166117 OK ( 2.89 sec) ghost_overlap_vdw.inp -17.10561530236846 OK ( 2.74 sec) NO2-mulliken.inp 1.000000 OK ( 4.69 sec) NO2-lowdin.inp 1.000000 OK ( 4.61 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 1.65 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 9.80 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 34.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-3 (62 of 260) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-2 (79 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.62 sec) ch2o-2.inp -5.75087368892707 OK ( 0.25 sec) ch2o-3.inp -5.75463060809440 OK ( 0.82 sec) H+.inp 0.23499952945092 OK ( 1.02 sec) ch2o-4.inp -5.75087369849487 OK ( 0.76 sec) ch2o-5.inp -5.75463063389093 OK ( 2.56 sec) ch2o.inp -5.75087391751536 OK ( 0.23 sec) ch2o-r.inp -5.75087391754637 OK ( 0.18 sec) ch2o-p.inp -5.75087391754637 OK ( 0.27 sec) co.inp -5.04980895105760 OK ( 0.17 sec) h2o-1.inp -130.55701160134805 OK ( 3.95 sec) h2o-2.inp -130.54671457543003 OK ( 3.05 sec) h2o-3.inp -130.53135445145830 OK ( 3.63 sec) h2o-4.inp -130.55701202522692 OK ( 4.09 sec) h2o.inp -130.41378131485655 OK ( 1.72 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 3.73 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.46 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.36 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.43 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.44 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.34 sec) h2o-5.inp -130.55701160134805 OK ( 4.48 sec) test-lsd.inp -5.75878702495208 OK ( 1.88 sec) fa_atprop.inp -5.75463073188988 OK ( 0.69 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.20 sec) h2o_atprop.inp -130.55609411129296 OK ( 12.23 sec) h2o_md.inp -130.43511524968497 OK ( 7.34 sec) h2o_emd.inp -4.06522754234819 OK ( 5.86 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.17 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 7.12 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 3.71 sec) h2o_hb_corr_2.inp -12.22963138587385 OK ( 3.82 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.23 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.11 sec) h2o_disp3.inp -130.76542984866683 OK ( 9.17 sec) h2o-6.inp -131.25337252595799 OK ( 9.16 sec) h2o-7.inp -131.26536755467666 OK ( 13.99 sec) h2o-atprop1.inp -130.77763634728419 OK ( 13.48 sec) h2o-atprop2.inp -131.68099550861834 OK ( 13.31 sec) h2o-atprop3.inp -131.33465894123023 OK ( 8.80 sec) c_kp1.inp -13.76936383448731 OK ( 19.75 sec) c_kp2.inp -13.76786043591554 OK ( 14.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-scc (60 of 260) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-12 (80 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 9.54 sec) wfn_mix_1.inp -16.04727679179481 OK ( 4.43 sec) wfn_mix_2.inp -17.19408422718462 OK ( 17.69 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 13.98 sec) wfn_mix_loc-1.inp -16.86459883778650 OK ( 6.20 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 14.55 sec) wfn_mix_loc_mark-1.inp -16.75084004876594 OK ( 4.19 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 12.91 sec) H2O-delta-01.inp -16.81088193411193 OK ( 27.99 sec) H2O-delta-02.inp -17.17819891050783 OK ( 13.74 sec) H2O-delta-03.inp -16.81088185881393 OK ( 25.73 sec) H2O-delta-04.inp -17.17819854564469 OK ( 13.07 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 12.81 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 7.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-3 (66 of 260) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lvlshift (81 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.81 sec) C2H4.inp -13.40449179372095 OK ( 4.26 sec) He2_ddapc_constraint.inp -5.12409717641061 OK ( 5.38 sec) He2_ddapc_constraint-2.inp -45.93926164471550 OK ( 5.24 sec) He2_ddapc_constraint-3.inp -6.83736408149125 OK ( 6.74 sec) He2_none.inp -5.14307655580282 OK ( 2.71 sec) He2_none_full_all.inp -5.14633419449010 OK ( 6.51 sec) He2_none_full_single.inp -5.14635296460525 OK ( 5.48 sec) He2_none_full_inverse.inp -5.14635321482557 OK ( 5.58 sec) He2_lumos.inp - OK ( 16.43 sec) H2O-geo-ot-evals.inp -16.79779859561371 OK ( 2.28 sec) H2O-geo-ot-mols.inp -33.56384349082010 OK ( 4.04 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 8.00 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 6.50 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 10.69 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 13.26 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 12.05 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 7.26 sec) sic_ddapc_rt.inp -13.49756230182727 OK ( 2.79 sec) He2_ddapc_constraint-4.inp -5.11306984458347 OK ( 5.42 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 26.18 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 14.38 sec) sic_energy.inp -16.68885651350377 OK ( 1.23 sec) C2H4-elf.inp -13.40989428665442 OK ( 2.72 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.52 sec) He_a_xz.inp -2.79892418663782 OK ( 0.51 sec) He_a_yz.inp -2.79892418663782 OK ( 0.51 sec) He_a_xy.inp -2.79892418663782 OK ( 0.49 sec) He_a_x.inp -2.79892988624903 OK ( 0.49 sec) He_a_y.inp -2.79892988624903 OK ( 0.48 sec) He_a_z.inp -2.79892988624903 OK ( 0.55 sec) H2O-geo-dos-1.inp -17.11090886164505 OK ( 6.60 sec) H2O-geo-dos-2.inp -17.11090886164505 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot (63 of 260) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-plus_u (82 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.63 sec) base2.inp -4.08611630192435 OK ( 14.22 sec) base3.inp -4.08519715577319 OK ( 28.08 sec) str1.inp -4.08612900850098 OK ( 13.25 sec) str2.inp -32.67544573650540 OK ( 80.01 sec) str3.inp -4.08521550626912 OK ( 85.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-scc-2 (61 of 260) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-3 (83 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 2.21 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.85 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 9.98 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 9.73 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 2.23 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 2.38 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 10.21 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 2.32 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 2.59 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 6.22 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 10.16 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 4.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt (74 of 260) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-4 (84 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 17.56 sec) c_2.inp -45.68042106170803 OK ( 31.39 sec) c_3.inp -45.66762356228018 OK ( 20.58 sec) c_4.inp -45.66762356228018 OK ( 20.25 sec) c_5.inp -46.02680478900361 OK ( 12.06 sec) c_6.inp -45.65758013574609 OK ( 12.36 sec) c_gapw.inp -302.06260708401368 OK ( 30.68 sec) c_gapwxc.inp -45.66746891705026 OK ( 27.05 sec) cn_1.inp -49.27303752712360 OK ( 28.70 sec) c_dos.inp -45.65699752126763 OK ( 86.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kp-1 (56 of 260) done in 297.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-1 (85 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055455 OK ( 8.09 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 5.21 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 2.90 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 3.10 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 5.95 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 1.46 sec) H2O-ls-emd-scf-restart.inp -17.08906866055455 OK ( 2.42 sec) H2O-ls-emd-mcweeny.inp -17.08906866055456 OK ( 7.35 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336025 OK ( 2.67 sec) emd-KG.inp -18.11820168793887 OK ( 4.61 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 4.25 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.76 sec) H2O-ls-emd-mixing.inp -17.08894042535702 OK ( 13.87 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 89.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ls-rtp (70 of 260) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw-ic-model (86 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227595 OK ( 32.03 sec) C-HF-q4-semi.inp 7.4532331399 OK ( 15.78 sec) C-rsPBE-q4-semi.inp 7.3738759180 OK ( 17.34 sec) C-rsPBE-q4-num.inp 7.3738759515 OK ( 10.17 sec) C-rsPBE-q4-num-herm.inp 7.3738759276 OK ( 7.03 sec) H-B3LYP-q1.inp 2.5428629884 OK ( 27.61 sec) O-B97-q6.inp 30.4819187605 OK ( 25.70 sec) O-PBE0-q6.inp 2055.4451183245 OK ( 56.84 sec) O_KG.inp 0.9385716529E-01 OK ( 0.12 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.15 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.50 sec) C_nlcc_3.inp 21.5262169274 OK ( 9.38 sec) C_nlcc_4.inp 1463.9093962978 OK ( 49.57 sec) upf1.inp -5.352864657647 OK ( 0.97 sec) upf2.inp -5.363886120382 OK ( 0.82 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.14 sec) ecp3.inp -14.882766372377 OK ( 0.16 sec) C_basis1.inp -37.747721651890 OK ( 0.52 sec) C_basis2.inp -37.728835366125 OK ( 0.14 sec) C_basis3.inp -13.923782735900 OK ( 0.68 sec) C_grb.inp -5.360945665362 OK ( 0.88 sec) Li_NLCC.inp 0.5527955347 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-pseudo (59 of 260) done in 279.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-md (87 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 139.82 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 31.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest-force-mixing (71 of 260) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-1 (88 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072618 OK ( 18.71 sec) CH3-PBE0.inp -7.36936246289269 OK ( 13.71 sec) CH3-PBE0_TC.inp -7.35880126708411 OK ( 31.41 sec) CH4-HSE06.inp -8.07752172778401 OK ( 11.76 sec) CH4-PBE0.inp -8.07859057522393 OK ( 9.30 sec) CH4-PBE0_TC.inp -8.06493647353920 OK ( 18.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-wfn-fitting (73 of 260) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-mp2 (89 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 29.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw-ic-model (86 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-2 (90 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 10.04 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 25.58 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 6.44 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.45 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.52 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 4.82 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 10.39 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 4.90 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 6.12 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 6.06 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.66 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 6.97 sec) water_xTB.inp 0.185374E+00 OK ( 15.04 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 16.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-tddfpt-stda (75 of 260) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nonortho (91 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/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 ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.06 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.07 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.07 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443194966 OK ( 22.42 sec) 3H2_PBE.inp -0.79527067237464 OK ( 38.89 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 22.61 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 40.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-xc (72 of 260) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-4 (92 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 46.69 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 52.27 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 29.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-2 (77 of 260) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest (93 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 23.26 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 25.21 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272541 OK ( 23.63 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189350 OK ( 24.55 sec) si8_lsd_broy_stm.inp -30.92831595105481 OK ( 11.24 sec) si8_lsd_broy_wc_ene.inp 1440.4657846784 OK ( 8.95 sec) si8_lsd_broy_wc.inp 2032.3804968800 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-2 (79 of 260) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-7-2 (94 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270867 OK ( 0.70 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 11.41 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 1.68 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.90 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.54 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 1.65 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 1.66 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 1.79 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 1.61 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 1.36 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.22 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.06 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 1.54 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 3.37 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 2.57 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 7.49 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.72 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.36 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.13 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 5.20 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 5.42 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134168 OK ( 30.37 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359778 OK ( 43.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-1 (78 of 260) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-uks-1 (95 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 15.20 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 14.97 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 14.99 sec) c2h2-gpw-off.inp 0.261219 OK ( 14.70 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 14.73 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 14.68 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 14.65 sec) c2h2-gpw-restore.inp 0.261219 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lvlshift (81 of 260) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-periodic (96 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581173 OK ( 6.60 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 8.24 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 7.86 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 17.27 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581175 OK ( 4.97 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997514 OK ( 5.75 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 15.57 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 4.57 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 58.78 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 29.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-libxc (76 of 260) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-4 (97 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 8.59 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 6.40 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540838 OK ( 6.39 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 6.41 sec) MD-1.inp -8.09070010079877 OK ( 24.20 sec) MD-2_OT.inp -8.08815690665699 OK ( 23.64 sec) MD-2_no_OT.inp -8.08817594704163 OK ( 24.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-4 (84 of 260) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw (98 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 26.24 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 24.32 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 4.09 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 19.13 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 51.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-3 (83 of 260) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-6 (99 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.66 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.63 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.34 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.30 sec) water_massive.inp -0.643671130135E+01 OK ( 1.25 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.80 sec) acn-3.inp - OK ( 1.27 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.35 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.33 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.38 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.34 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.48 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.69 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.00 sec) test_pair.inp -0.138093943980071 OK ( 0.15 sec) test_ub1.inp 3.217393655177664 OK ( 0.06 sec) test_ub2.inp 2.580760859555949 OK ( 0.07 sec) mfi.inp 0.433855168086E+00 OK ( 1.98 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.57 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.72 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.64 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.34 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.38 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.66 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.67 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.59 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.60 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.40 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.34 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.43 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.39 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.36 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.54 sec) interface.inp -0.582242994901E+00 OK ( 0.26 sec) interface-2.inp - OK ( 0.20 sec) mfi_geo.inp 0.1229559807 OK ( 1.33 sec) mfi_geo2.inp 0.0119785072 OK ( 2.53 sec) mfi_geo3.inp 0.0000039863 OK ( 2.69 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.19 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.22 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.23 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.22 sec) argon_opt_cell.inp -0.1961398081 OK ( 30.01 sec) argon_opt_cell_ks.inp -0.1951725995 OK ( 22.76 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 2.10 sec) Si_tersoff.inp -4.9278652447 OK ( 3.33 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.83 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.84 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.35 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.38 sec) ch4legendre.inp 0.000337730329915 OK ( 0.05 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-12 (80 of 260) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-1 (100 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133890 OK ( 3.89 sec) H2O-rks-otcg.inp 0.00810424612717 OK ( 5.30 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 4.25 sec) H2O-uks-otcg.inp 0.00708256762477 OK ( 8.08 sec) H2O-rks-diag-mulliken.inp 0.04016461184286 OK ( 4.06 sec) H2O-rks-otcg-mulliken.inp 0.04016161500421 OK ( 5.94 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 4.44 sec) H2O-uks-otcg-mulliken.inp 0.04340807278358 OK ( 6.90 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.83 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.57 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 2.59 sec) H2O-uks-otcg-lowdin.inp 0.03279099851057 OK ( 3.21 sec) H2O-rks-u_ramping.inp 0.04016157927344 OK ( 13.03 sec) H2O-uks-u_ramping.inp 0.04016672582903 OK ( 20.84 sec) H2O-rks-u_ramping_reset.inp 0.04016030390379 OK ( 15.79 sec) H2O-uks-u_ramping_reset.inp 0.04016518529483 OK ( 26.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-plus_u (82 of 260) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-cdft (101 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-1 Ac.inp -24338.791030113953 OK ( 0.14 sec) Ag.inp -5315.691187428914 OK ( 0.61 sec) Al.inp -242.815232497788 OK ( 0.37 sec) Am.inp -30427.792798442024 OK ( 0.72 sec) Ar.inp -526.694446799818 OK ( 0.34 sec) As.inp -2260.822276847683 OK ( 0.54 sec) At.inp -21838.167125322674 OK ( 0.12 sec) Au.inp -19017.203789897958 OK ( 0.23 sec) Ba.inp -8135.267022793084 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.10 sec) Bi.inp -21538.492056252628 OK ( 0.81 sec) B.inp -24.642996122822 OK ( 0.43 sec) Bk.inp -29092.102935137129 OK ( 0.36 sec) Br.inp -2573.230344502086 OK ( 0.13 sec) Ca.inp -36.624348718726 OK ( 0.16 sec) Cd.inp -4755.162250522528 OK ( 0.08 sec) Ce.inp -7580.953295739564 OK ( 0.35 sec) Cf.inp -32945.088998310341 OK ( 0.18 sec) C.inp -37.800453482379 OK ( 0.34 sec) Cl.inp -12.014421996940 OK ( 0.17 sec) Cm.inp -32145.587504854808 OK ( 0.17 sec) Co.inp -1380.064008932946 OK ( 0.35 sec) Cr.inp -1048.280115347612 OK ( 0.37 sec) Cs.inp -7783.852858866980 OK ( 0.52 sec) Cu.inp -1660.947580362262 OK ( 0.57 sec) Dy.inp -12424.359254432282 OK ( 0.45 sec) Er.inp -13365.376348109563 OK ( 0.35 sec) Es.inp -28975.418149043038 OK ( 0.07 sec) Eu.inp -11038.900942216123 OK ( 0.42 sec) Fe.inp -1269.185907354047 OK ( 0.09 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344714 OK ( 0.37 sec) Fr.inp -24256.533496930424 OK ( 0.42 sec) Ga.inp -141.305136524845 OK ( 0.18 sec) Gd.inp -10382.687670791551 OK ( 0.36 sec) Ge.inp -2076.605271023547 OK ( 0.82 sec) He.inp -2.855160426154 OK ( 0.09 sec) Hf.inp -14315.157855084743 OK ( 0.31 sec) Hg.inp -18489.969415112228 OK ( 0.80 sec) H.inp -0.457648648451 OK ( 0.09 sec) Ho.inp -12061.463640656413 OK ( 0.48 sec) I.inp -6277.337937891356 OK ( 0.06 sec) In.inp -5742.002592064518 OK ( 0.51 sec) Ir.inp -16809.392853649297 OK ( 0.57 sec) K.inp -599.894767798057 OK ( 0.07 sec) Kr.inp -1202.238539503364 OK ( 0.14 sec) La.inp -8907.178393447974 OK ( 0.16 sec) Li.inp -7.448964316275 OK ( 0.06 sec) Lr.inp -33560.761446558659 OK ( 0.23 sec) Lu.inp -13847.754838319994 OK ( 0.18 sec) Md.inp -32034.920390459138 OK ( 0.24 sec) Mg.inp -199.838235999810 OK ( 0.08 sec) Mn.inp -1148.426745992362 OK ( 0.31 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 0.88 sec) Nb.inp -3788.706944734592 OK ( 0.30 sec) Nd.inp -9285.360557295486 OK ( 0.86 sec) Ne.inp -128.741292431383 OK ( 0.65 sec) Ni.inp -1507.584369129007 OK ( 0.63 sec) N.inp -54.324392743876 OK ( 0.16 sec) No.inp -32781.062987846926 OK ( 0.18 sec) Np.inp -26324.227023421801 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.19 sec) Os.inp -16293.593739778893 OK ( 0.28 sec) Pa.inp -25009.637645804214 OK ( 0.31 sec) Pb.inp -19523.620036653538 OK ( 0.59 sec) Pd.inp -4937.941493761913 OK ( 0.74 sec) P.inp -341.025422074613 OK ( 1.04 sec) Pm.inp -9651.249736044885 OK ( 0.41 sec) Po.inp -20670.502303047509 OK ( 0.33 sec) Pr.inp -8895.969300207909 OK ( 0.31 sec) Pt.inp -16995.855824396458 OK ( 0.30 sec) Pu.inp -27028.459891878851 OK ( 0.66 sec) Ra.inp -14723.104398983745 OK ( 0.17 sec) Rb.inp -2936.319637163685 OK ( 0.57 sec) Re.inp -15779.783125021453 OK ( 0.18 sec) Rh.inp -4682.991529519679 OK ( 0.11 sec) Rn.inp -21819.776384259403 OK ( 0.90 sec) Ru.inp -4438.882360361491 OK ( 0.36 sec) Sb.inp -6310.230407621433 OK ( 0.29 sec) Sc.inp -758.665287388328 OK ( 0.25 sec) Se.inp -2401.120959563852 OK ( 0.45 sec) Si.inp -289.360567005379 OK ( 0.32 sec) S.inp -398.093297681921 OK ( 0.33 sec) Sm.inp -10038.122558654826 OK ( 0.60 sec) Sn.inp -6019.814831869667 OK ( 0.33 sec) Sr.inp -3129.388218546496 OK ( 0.27 sec) Ta.inp -14795.474901677411 OK ( 0.38 sec) Tb.inp -11229.649115708400 OK ( 0.23 sec) Tc.inp -4206.714144398890 OK ( 0.17 sec) Te.inp -6614.277191170423 OK ( 0.46 sec) Th.inp -24362.665311389988 OK ( 0.55 sec) Ti.inp -849.069869775763 OK ( 0.40 sec) Tl.inp -18964.980392422698 OK ( 0.20 sec) Tm.inp -12943.673231341221 OK ( 0.58 sec) U.inp -25598.130377186106 OK ( 1.17 sec) V.inp -941.660675122608 OK ( 0.12 sec) W.inp -15283.018032218397 OK ( 0.38 sec) Xe.inp -5307.534782330821 OK ( 0.30 sec) Yb.inp -13395.794054369198 OK ( 0.22 sec) Y.inp -3333.557345854187 OK ( 0.18 sec) Zn.inp -1699.535304184785 OK ( 0.15 sec) Zr.inp -3536.662607697579 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-1 (85 of 260) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-2-2 (102 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712704 OK ( 17.32 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 4.22 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834581 OK ( 17.04 sec) RI_MP2_CH3.inp -7.284101370683135 OK ( 7.88 sec) opt_basis_O_ext_init.inp -0.09704622631292 OK ( 12.57 sec) opt_basis_O_auto_gen.inp -0.09700205253532 OK ( 14.14 sec) opt_basis_O_num_func.inp -0.09706493850617 OK ( 12.55 sec) RI_MP2_CH3_auto.inp -7.283986189880398 OK ( 8.21 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-mp2 (89 of 260) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-1 (103 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653663 OK ( 25.45 sec) almo-md-full-x-then-scf.inp -136.986095053499213 OK ( 38.22 sec) almo-md-no-aspc.inp -136.473484271103104 OK ( 13.39 sec) xalmo-scf-md.inp -136.705599282831685 OK ( 25.12 sec) almo-md.inp -136.622582483465862 OK ( 14.48 sec) almo-md-wannier.inp -136.473478972490227 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-md (87 of 260) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-1 (104 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.85 sec) H2_pao_exp.inp -1.160920889690757 OK ( 27.04 sec) H2_pao_fock.inp -1.160920879044130 OK ( 23.62 sec) H2_pao_rotinv.inp -1.160920882471729 OK ( 7.22 sec) H2_pao_gth.inp -1.160920853944198 OK ( 15.45 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 9.82 sec) H2_pao_exp_checkgrad.inp - OK ( 3.69 sec) H2_pao_fock_checkgrad.inp - OK ( 7.17 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.48 sec) H2_pao_gth_checkgrad.inp - OK ( 14.09 sec) H2_pao_fock_checkforces.inp - OK ( 6.93 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.66 sec) H2O_hybrid_ML.inp -17.187378917518622 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-1 (88 of 260) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-4 (105 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nonortho graphite.inp -0.192814784418E+02 OK ( 2.17 sec) graphite2.inp -0.192700098709E+02 OK ( 2.45 sec) graphite3.inp -0.192814784419E+02 OK ( 2.40 sec) graphite-stm.inp - OK ( 19.65 sec) graphite-lumo.inp -15.517030 OK ( 5.07 sec) graph_b111.inp 2.15955388E+01 OK ( 25.76 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 49.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nonortho (91 of 260) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kind (106 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.00 sec) CH4-PBE0_TC.inp -7.94392207396066 OK ( 7.52 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 9.60 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 15.09 sec) CH4-PBE0_TC_LRC.inp -7.96099821194759 OK ( 10.51 sec) farming-1.inp - OK ( 16.32 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853284 OK ( 2.13 sec) Ne-periodic-shortrange.inp -772.98184640121065 OK ( 15.24 sec) wB97X-V.inp -1.11098988553660 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-4 (97 of 260) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-polar (107 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/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 ( 0.37 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.61 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.63 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.74 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.79 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.87 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.63 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.59 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.70 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105920 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.85 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.82 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.85 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 2.27 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 2.54 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.66 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.62 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309429 OK ( 1.57 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 2.28 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.61 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.44 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.72 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 2.32 sec) UO2-2x2x2-cascade-1.inp -77.223324647984811 OK ( 3.84 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.76 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.65 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.08 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.44 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070651 OK ( 0.39 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853711 OK ( 5.05 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850187 OK ( 0.52 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.56 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.38 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 2.50 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.39 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.24 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-7-2 (94 of 260) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-5 (108 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.20 sec) mol.inp -0.713831957463E+02 OK ( 35.47 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.56 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.55 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.13 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.15 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.40 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.54 sec) water_3_full.inp -12.8190719912 OK ( 1.84 sec) water_3_full_num.inp -12.8190719693 OK ( 1.88 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.54 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.48 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.54 sec) zwitt.inp -0.336338875788E+02 OK ( 7.84 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 12.83 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 13.40 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 14.13 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 15.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest (93 of 260) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-1 (109 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.88 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.94 sec) H2O-coul-0.inp -76.02314790926960 OK ( 2.96 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 5.89 sec) CH3-trunc-auto.inp -39.13005530521968 OK ( 6.02 sec) CH3-trunc-1.inp -39.36116309707644 OK ( 7.43 sec) CH3-trunc-auto-md.inp -0.387264302053E+02 OK ( 13.20 sec) CH3-coul-0.inp -39.39910229688979 OK ( 7.20 sec) h2o-respa.inp -76.02310918725365 OK ( 35.05 sec) h2o-respa_restart.inp -76.02267217093706 OK ( 22.27 sec) H2O-id-auto.inp -88.00800458674922 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-periodic (96 of 260) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-2 (110 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942810 OK ( 4.80 sec) HeH-water-cdft-state-1.inp - OK ( 21.98 sec) HeH-water-cdft-state-2.inp - OK ( 14.93 sec) HeH-water-mixed-cdft-1.inp 0.318940758386 OK ( 6.23 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 8.62 sec) HeH-water-mixed-cdft-3.inp -2.564762047997707 OK ( 18.12 sec) HeH-water-mixed-cdft-4.inp -2.564762048069250 OK ( 23.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-cdft (101 of 260) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-1 (111 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 9.89 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 10.31 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 9.84 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.45 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 10.68 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 10.81 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 10.42 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 10.79 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 11.06 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 10.77 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 11.20 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-uks-1 (95 of 260) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-4 (112 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-4 CO.inp -111.98853660284684 OK ( 2.07 sec) CO_xastpxfh.inp -92.34078808086291 OK ( 6.04 sec) CO_xastpxfh_locall.inp -92.76703520816206 OK ( 7.63 sec) CO_xastpxfh_150Ry.inp -92.84739365620335 OK ( 8.97 sec) CO_xastpxfh_pdos.inp -92.34078808086291 OK ( 7.88 sec) H2O_gpw.inp -17.10774257571051 OK ( 6.92 sec) Ne-BP.inp -128.04346037104048 OK ( 9.17 sec) H2O_gpw_full_gapw.inp -17.10774257571051 OK ( 6.83 sec) H2O_Onopaw.inp -17.10774257571051 OK ( 6.54 sec) H2O_allnopaw.inp -16.14000416603363 OK ( 43.98 sec) H2O_Hnopaw_pp.inp -14.67461511723246 OK ( 1.38 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.17 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.30 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.45 sec) H2O_Onopaw_gop.inp -17.10699808931044 OK ( 6.61 sec) Fe.inp -1169.32261586004392 OK ( 1.72 sec) H2O_constant_extpot_GAPW.inp -17.15693243216029 OK ( 7.24 sec) H2O_uniform_efield_GAPW.inp -17.15696477358588 OK ( 9.38 sec) O2_xas_beta_spin.inp -20.79715367779664 OK ( 14.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-4 (92 of 260) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-4 (113 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.30 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.30 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.40 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.12 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.31 sec) no-gapw-1.inp 0.239535E+04 OK ( 9.85 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.36 sec) no-gapw-3.inp 0.135134E+05 OK ( 5.76 sec) no-gapw-4.inp 0.329471E+03 OK ( 9.21 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.29 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.18 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.23 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 11.88 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 10.74 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.37 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.63 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.48 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.69 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 2.36 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.93 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 5.58 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-6 (99 of 260) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-3 (114 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 8.12 sec) almo-no-deloc.inp -137.557304848837759 OK ( 7.32 sec) s-almo-no-deloc.inp -376.100811006941399 OK ( 11.89 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693266 OK ( 13.09 sec) FH-chain.inp -98.108319996672179 OK ( 8.58 sec) ion-pair.inp -115.006279649270326 OK ( 70.85 sec) LiF.inp -127.539319485644910 OK ( 27.13 sec) zero-electron-frag.inp -98.728605260047317 OK ( 15.05 sec) matrix-iterate.inp -127.379124535900814 OK ( 32.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-2 (90 of 260) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-2 (115 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725419495 OK ( 11.79 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 13.54 sec) Ar_mixed_cuboidal.inp -21.07447022552326 OK ( 27.05 sec) Ar_mixed_cylindrical.inp -21.07447169544874 OK ( 25.17 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 3.39 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 3.31 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 7.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-1 (104 of 260) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-3 (116 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-1 H2O.inp -17.13993294311399 OK ( 2.63 sec) H2O-print.inp -17.13993294311399 OK ( 6.82 sec) H2O-OT-1.inp -17.13993288675952 OK ( 3.27 sec) H2O-OT-2.inp -17.13993271133291 OK ( 2.88 sec) H2O-OT-3.inp -17.14010565288808 OK ( 9.47 sec) H2O-OT-4.inp -17.13983663795008 OK ( 1.56 sec) H2O-OT-5.inp -17.14028119979766 OK ( 0.94 sec) H2O-OT-6.inp -17.14023441029536 OK ( 5.11 sec) H2-1.inp -0.81434928939886 OK ( 4.24 sec) H2-2.inp -0.80551808334119 OK ( 3.39 sec) H2-3.inp -0.81893458480537 OK ( 4.13 sec) Ar-14.inp -20.95260103651541 OK ( 0.58 sec) Ar-15.inp -20.94915328744441 OK ( 0.88 sec) Ar-16.inp -20.95260103651541 OK ( 0.56 sec) Ar-17.inp -20.94915310647808 OK ( 0.64 sec) Ar-18.inp -20.95260103651541 OK ( 0.57 sec) Ar-19.inp -20.94915329488925 OK ( 0.76 sec) Ar-20.inp -20.95260103651541 OK ( 0.56 sec) Ar-21.inp -20.94915329581157 OK ( 0.72 sec) H2O-7.inp -16.61131961071498 OK ( 0.79 sec) H2O-8.inp -16.81098264028681 OK ( 3.74 sec) H2O-9.inp -16.81101028499616 OK ( 2.11 sec) H2O-10.inp -16.81101154767017 OK ( 2.61 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 5.21 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 4.08 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 5.83 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 5.31 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 2.80 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 2.54 sec) H2O-bs_input.inp -17.13993294311399 OK ( 2.48 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 5.32 sec) H2O-broyden-2.inp -17.16049547957357 OK ( 5.25 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 4.45 sec) H2O-magnetic.inp 0.00000000 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-1 (100 of 260) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hole-funct (117 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257905 OK ( 4.93 sec) ZrF2-PM6.inp -986.05934590955610 OK ( 1.79 sec) Hg_cat.inp -17.60873200000000 OK ( 0.42 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.11 sec) Fe2.inp -841.18110698087821 OK ( 0.88 sec) FeC.inp -545.05816363206463 OK ( 0.72 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.78 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.53 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.67 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.15 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 4.66 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 4.91 sec) CH3Cl2.inp -675.24590158166961 OK ( 2.68 sec) c2h5cl.inp -567.95662868872819 OK ( 25.95 sec) sio2.inp -655.26147156431921 OK ( 9.61 sec) stp1.inp -1789.84713338782649 OK ( 0.47 sec) stp2.inp -1866.80999960502186 OK ( 0.58 sec) stp3.inp -1830.57737362865873 OK ( 0.59 sec) stp4.inp -1855.59205973407916 OK ( 0.52 sec) stp6.inp -1789.84713338782649 OK ( 0.45 sec) scan_zn_1w_cp2k.inp -282.31129947389331 OK ( 4.90 sec) zn_1w_debug.inp -329.29454943676603 OK ( 24.89 sec) H2O-32.inp -10178.11028409535720 OK ( 8.80 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.72 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.32 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.34 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-2-2 (102 of 260) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/MC/regtest (118 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 1.73 sec) H2O-gapw-all.inp -75.88129901176883 OK ( 2.13 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.86 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.90 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.84 sec) H2O-gapwxc-gth.inp -17.16421780562202 OK ( 4.06 sec) H2S-gapw.inp -11.26886317833752 OK ( 1.35 sec) HF_gapw_all_LB.inp -98.78814781392677 OK ( 2.50 sec) OF_gapw_all_lsd_LB.inp -174.10093734897558 OK ( 4.46 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.92 sec) He2-all.inp -5.00398521082517 OK ( 1.54 sec) He2-all-md.inp -5.02915069982269 OK ( 9.51 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 1.82 sec) H2O-gapw-all_noortho.inp -75.88145710711662 OK ( 3.42 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 1.22 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.23 sec) Be_GAPW.inp -14.78558413889587 OK ( 0.97 sec) Na_atom.inp -154.80563563673061 OK ( 17.92 sec) h2o_dist.inp -17.10541211310303 OK ( 4.04 sec) H2S-gapw-gop.inp -11.25667348915552 OK ( 3.67 sec) H2S-gapw-ot.inp -11.03318649903084 OK ( 1.61 sec) H2S-gapw-gop-ot.inp -11.25777225793753 OK ( 4.08 sec) xrd.inp - OK ( 2.20 sec) HF_gapw_TPSS.inp -100.48458714813881 OK ( 57.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw (98 of 260) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-2 (119 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 20.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sccs-2 (115 of 260) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-bs (120 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kind ch2o_1.inp -22.56644338703061 OK ( 1.41 sec) ch2o_2.inp -22.56644338703061 OK ( 1.35 sec) ch2o_3.inp -59.93603129436895 OK ( 1.42 sec) ch2o_4.inp -59.93603129436895 OK ( 1.28 sec) ch2o_5.inp -22.56644338703061 OK ( 1.31 sec) ch2o_6.inp -59.93603129436895 OK ( 1.40 sec) ch2o_7.inp -22.56644338703061 OK ( 1.51 sec) ch2o_8.inp -22.56644338703061 OK ( 1.35 sec) ch2o_9.inp -22.56644338703061 OK ( 1.28 sec) H2_upf.inp -1.13501863659433 OK ( 14.39 sec) H2O_upf.inp -17.11482896076582 OK ( 24.74 sec) CH2O_upf.inp -22.74201169790389 OK ( 32.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-kind (106 of 260) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-filtermat (121 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878420 OK ( 11.41 sec) CH3_GPW.inp -7.299545357465925 OK ( 20.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-3 (114 of 260) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 14.83 sec) H2_dist_0.9_pao.inp -1.153696829898640 OK ( 16.85 sec) H2_dist_1.2_pao.inp -1.105593015894110 OK ( 13.35 sec) H2_dist_0.9_GP.inp -1.153605590905213 OK ( 1.13 sec) H2_dist_0.9_NN.inp -1.153602373736743 OK ( 3.85 sec) H2_dist_0.9_LAZY.inp -1.153510619357880 OK ( 1.16 sec) H2_GP_pot_checkforces.inp - OK ( 8.24 sec) H2_GP_overlap_checkforces.inp - OK ( 7.43 sec) H2_GP_r12_checkforces.inp - OK ( 8.40 sec) H2_LAZY_checkforces.inp - OK ( 8.18 sec) H2_NN_r12_checkforces.inp - OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-4 (105 of 260) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-4 (122 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-7 (123 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.11 sec) h2o_LRraman_loc.inp 0.00915 OK ( 19.54 sec) h2o_LRraman_noort.inp 0.02330 OK ( 5.25 sec) H2O_md_polar.inp 0.63532 OK ( 46.43 sec) xTB_LRraman.inp 0.00624 OK ( 0.48 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.46 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-polar (107 of 260) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-pol (124 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 17.68 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.78 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.16 sec) arginine.inp 0.109450724370E+00 OK ( 0.68 sec) arginine0.inp 0.115267385339E+00 OK ( 0.56 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.53 sec) water_reord.inp 0.183700943310E-02 OK ( 1.56 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.73 sec) liquid.inp -0.857747949868E+02 OK ( 2.06 sec) wat125.inp -0.201482786158E+01 OK ( 0.76 sec) wat125_Tanneal.inp 125.767 OK ( 0.66 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.64 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.90 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.28 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.27 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.62 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.21 sec) acn-2.inp - OK ( 1.36 sec) H2OFe-5_75-2.inp - OK ( 0.62 sec) I3.inp 0.130398739829E+02 OK ( 0.39 sec) water_tip4p.inp -0.111390529409E-01 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-5 (108 of 260) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-6 (125 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173587 OK ( 0.75 sec) N3-2.inp -29.65932125330379 OK ( 3.54 sec) N3-3.inp -29.49104040646327 OK ( 3.97 sec) N3-4.inp -29.21393266863908 OK ( 4.12 sec) N3-5.inp -29.50636857438866 OK ( 7.41 sec) N3-6.inp -29.47155900753699 OK ( 4.09 sec) N3-7.inp -29.34245996486442 OK ( 4.92 sec) N3-8.inp -27.49588880558369 OK ( 3.30 sec) N3-9.inp -29.51855395529655 OK ( 2.98 sec) N3-10.inp -29.76885496572858 OK ( 2.11 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 1.19 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 1.47 sec) H-1.inp -0.48747822927140 OK ( 0.70 sec) H-2.inp -0.48747588716604 OK ( 0.57 sec) H2O-1.inp -15.42239209734336 OK ( 0.60 sec) H2O.inp -17.16150637177995 OK ( 2.67 sec) H2O-dist-1.inp -34.28553811387585 OK ( 1.22 sec) H2O-dist-2.inp -34.28553811387585 OK ( 1.23 sec) H2O-dist-3.inp -34.28553811387586 OK ( 1.31 sec) H2O-dist-4.inp -34.28553811387585 OK ( 1.27 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.49 sec) H2_trip.inp -0.71619563505473 OK ( 1.43 sec) C-sic-1.inp -5.25260234791277 OK ( 3.04 sec) C-sic-2.inp -5.28420620593517 OK ( 2.00 sec) C_ot.inp -5.33746454516253 OK ( 0.93 sec) C_fermi.inp -5.34109284627942 OK ( 0.84 sec) Al_fermi.inp -8.17296838750618 OK ( 4.53 sec) H2O-plan-2.inp - OK ( 2.89 sec) H2O-plan-3.inp - OK ( 3.80 sec) H2O-broy.inp -15.92280592861549 OK ( 1.13 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-2 (110 of 260) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-2 (126 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.66 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.76 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.22 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.62 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 4.92 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.39 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 5.45 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.87 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.25 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.62 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.75 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.45 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.93 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.80 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 18.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-1 (109 of 260) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-2-1 (127 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 7.83 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832476 OK ( 8.98 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.92 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.86 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.69 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728770 OK ( 3.52 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.53 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835246 OK ( 8.93 sec) CH_GV09_1.0.inp -4.43307760727206 OK ( 14.53 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 17.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hole-funct (117 of 260) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-2 (128 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 6.09 sec) almo-guess.inp -137.653042893416256 OK ( 15.39 sec) almo-scf.inp -137.652214083887685 OK ( 16.38 sec) almo-d.inp -85.963944793623369 OK ( 27.00 sec) almo-fullx.inp -137.653899517584335 OK ( 7.74 sec) almo-fullx-then-scf.inp -137.653043387705992 OK ( 12.01 sec) almo-then-wannier.inp -137.653091046048360 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-1 (111 of 260) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sparsity (129 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668840336 OK ( 12.70 sec) Al2O3.inp -202.455703790501730 OK ( 4.95 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.31 sec) Co_complex.inp -134.129933982429066 OK ( 3.03 sec) N3_rp_md.inp -270.165560049583632 OK ( 22.12 sec) N3_dp_md.inp -270.165693708854633 OK ( 22.23 sec) N3_rp_dp_md.inp -270.165612978418551 OK ( 22.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-4 (113 of 260) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-2 (130 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-1 CO.inp -110.24233125204603 OK ( 1.07 sec) CO_xastphh.inp -100.25171072119115 OK ( 2.33 sec) CO_xastphh_r.inp -90.51322995242263 OK ( 4.54 sec) CO_xastpfh.inp -79.09997117400113 OK ( 6.00 sec) CH3SH_xastpfh_overlap.inp -430.51912534155122 OK ( 47.21 sec) CH3SH_xastpfh_list.inp -430.51907934798243 OK ( 12.88 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 15.98 sec) c8_pmix_gapw_all_xashh.inp -297.77088288743494 OK ( 12.55 sec) c8_broy_gapw_all.inp -303.76231051467511 OK ( 3.53 sec) c8_broy_gapw_all_xashh.inp -296.95066303778623 OK ( 31.31 sec) CO_xastpfh_gsot.inp -79.09997113686424 OK ( 8.40 sec) CO_xastpflex.inp -104.77564814885341 OK ( 27.11 sec) CO_xastpflex_c0.3l0.7.inp -96.35064395640349 OK ( 3.84 sec) CO_xastpflex_c0.3.inp -96.24333752602263 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-1 (103 of 260) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-2 (131 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.29 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.80 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.58 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.80 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.51 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.81 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 4.03 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.59 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 7.66 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.00 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.57 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 3.56 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 2.70 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 2.54 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.56 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 2.55 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 3.44 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 4.96 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.40 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.40 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.89 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.92 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.61 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.69 sec) argon_atprop.inp -0.211229963864E+00 OK ( 6.79 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.16 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 8.32 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-4 (112 of 260) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest (132 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.93 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.89 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.66 sec) H2_curvy-1.inp -27.808687287777055 OK ( 4.37 sec) H2_curvy-2.inp -27.808687287777065 OK ( 12.29 sec) H2_curvy-3.inp -27.808687287777055 OK ( 4.29 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.65 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 12.69 sec) H2O-dft-ecube.inp -51.496123150108936 OK ( 8.83 sec) H2O-dipole.inp 0.48621123 OK ( 6.50 sec) H2O-restart-write.inp -51.496123150108936 OK ( 6.36 sec) H2O-restart-read.inp -51.496123419141639 OK ( 2.76 sec) H2O-restart-read-curvy.inp -51.496124074418290 OK ( 3.69 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 7.08 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.78 sec) H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 0.80 sec) ch4_DIIS-TRS4.inp -7.995026750654141 OK ( 1.60 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 2.50 sec) C_TRS4.inp -5.308215508133991 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-3 (116 of 260) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-1 (133 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833357402 OK ( 16.52 sec) cu2cl6_m3_std.inp -169.43148291893650 OK ( 17.21 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845651 OK ( 16.44 sec) cu2cl6_m3_clp6cud9.inp -183.76051966169840 OK ( 16.58 sec) o2.inp -31.67129696552631 OK ( 20.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-bs (120 of 260) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-dm (134 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641274307 OK ( 17.34 sec) Si_bulk8-2.inp -31.297821641274307 OK ( 17.25 sec) Si_bulk8-3.inp -31.297821641277825 OK ( 17.31 sec) Si_bulk8-4.inp -31.297821641272265 OK ( 17.53 sec) Si_bulk8-5.inp -31.297821640664743 OK ( 17.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-filtermat (121 of 260) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-md-extrap (135 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508711 OK ( 8.05 sec) H2O_DSD-BLYP.inp -76.311305833143109 OK ( 7.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-2 (131 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-3 (136 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.64 sec) MC_QS_restart.inp -51.34909000 OK ( 5.91 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.32 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 4.03 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.82 sec) canonical.inp 0.55333815 OK ( 0.30 sec) canonical_bias.inp 0.38566238 OK ( 0.96 sec) virial.inp -.723498E+03 OK ( 1.73 sec) hmc.inp -2.49775342 OK ( 22.51 sec) MC_QS_cluster.inp -123.50714373337333 OK ( 54.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/MC/regtest (118 of 260) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-3 (137 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396106 OK ( 7.79 sec) si8_broy_kry.inp -31.06534449817383 OK ( 11.79 sec) si8_broy_kry_r.inp -31.06537126804484 OK ( 24.28 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 7.88 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 8.76 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 13.56 sec) md-01.inp -0.116386167897E+01 OK ( 14.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-7 (123 of 260) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-2 (138 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.20 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 26.00 sec) deca_cg.inp -0.710872118265618 OK ( 0.64 sec) deca_sc.inp -0.252779471272457 OK ( 1.18 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.13 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.18 sec) nacl_cg.inp -160.303854183954797 OK ( 3.28 sec) nacl_sc.inp -160.303854183864075 OK ( 7.05 sec) quartz_cg.inp 0.110910625643E+02 OK ( 18.37 sec) quartz_sc.inp 0.110910625668E+02 OK ( 17.38 sec) flibe.inp -0.117512040363E+01 OK ( 0.35 sec) fli_small1.inp 1.310083443876858 OK ( 0.08 sec) fli_small2.inp -0.280532103030175 OK ( 0.08 sec) fli_small3.inp -0.204261021617205 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-pol (124 of 260) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-epr-1 (139 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.68 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.02 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.46 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.41 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.58 sec) c2h2_list-1.inp 0.287924E+03 OK ( 6.29 sec) no_list-1.inp 0.105739E+04 OK ( 10.56 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 8.43 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 12.63 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 5.57 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 3.31 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.42 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 12.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-4 (122 of 260) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-4 (140 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587662 OK ( 2.42 sec) Ar-ref-2.inp -42.09263109461519 OK ( 2.98 sec) Ar-ref-3.inp -42.11488990470016 OK ( 11.73 sec) Ar-ref-4.inp -42.28547136845754 OK ( 15.48 sec) Ar-ref-5.inp -42.11488990470020 OK ( 4.95 sec) Ar-ref-6.inp -42.28547136845751 OK ( 5.97 sec) Ar-ref-7.inp -42.28547136845751 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sparsity (129 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-3 (141 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.63 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.53 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.31 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.54 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.24 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 2.13 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 1.02 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 7.63 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.37 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.40 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.20 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.48 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.44 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.37 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.61 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.55 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.57 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.58 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.50 sec) cubane_15.inp 0.1143720633 OK ( 0.92 sec) cubane_0.inp 0.1143720633 OK ( 0.91 sec) cf_genpot_debug.inp - OK ( 0.49 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.56 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.62 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.62 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.25 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.25 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.26 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.89 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.80 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.54 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.57 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-6 (125 of 260) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-3 (142 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.07 sec) O2.inp -23.350344185743399 OK ( 5.46 sec) H2O-3.inp -23.374149178307512 OK ( 18.31 sec) N3-rp_colvar.inp -270.215634431175317 OK ( 20.69 sec) Periclase.inp -44.998481897028114 OK ( 6.45 sec) Periclase_2.inp -42.823082224444988 OK ( 14.44 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 6.18 sec) LM-KSDO.inp -5270.28169316253752 OK ( 9.42 sec) LM-KSDO-D.inp -5270.37710158086793 OK ( 13.94 sec) SiO2.inp -2190.75485756939497 OK ( 19.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-2 (119 of 260) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-excl-R (143 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320566 OK ( 7.91 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 20.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-3 (136 of 260) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-3 (144 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 12.94 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 14.95 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 15.62 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230252 OK ( 3.15 sec) Ar_neumann.inp -21.07453252008566 OK ( 26.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-1-2 (126 of 260) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-excl-G (145 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289269 OK ( 11.66 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 13.63 sec) CH3-BP-CAUCHY.inp -7.36936246289268 OK ( 11.50 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 13.70 sec) CH4-BP-MO_DIAG.inp -8.07859057522393 OK ( 6.86 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522394 OK ( 6.88 sec) CH4-BP-NONE.inp -8.07630758920088 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-2 (130 of 260) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-2 (146 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288446 OK ( 2.59 sec) extrap-2.inp -34.29743973262728 OK ( 3.12 sec) extrap-3.inp -34.29743973259224 OK ( 2.89 sec) extrap-4.inp -23.96814208874570 OK ( 3.10 sec) extrap-5.inp -34.29743973259224 OK ( 3.02 sec) extrap-6.inp -34.29743996643140 OK ( 2.73 sec) extrap-7.inp -24.76644638274716 OK ( 3.29 sec) extrap-8.inp -34.29743818524957 OK ( 2.37 sec) extrap-9.inp -34.29743969070997 OK ( 3.40 sec) extrap-10.inp -34.29743973259224 OK ( 2.92 sec) extrap-1-far.inp -34.03789137521021 OK ( 2.52 sec) extrap-2-far.inp -34.03789135561563 OK ( 2.40 sec) extrap-3-far.inp -34.03789135566728 OK ( 2.49 sec) extrap-4-far.inp -34.03789135567882 OK ( 2.62 sec) extrap-5-far.inp -34.03789135566728 OK ( 2.52 sec) extrap-6-far.inp -34.03789123925031 OK ( 2.54 sec) extrap-7-far.inp -34.03789133026789 OK ( 3.04 sec) extrap-8-far.inp -34.03789135566646 OK ( 2.52 sec) extrap-9-far.inp -34.03789156693590 OK ( 3.43 sec) extrap-10-far.inp -34.03789135566728 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-md-extrap (135 of 260) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lrigpw (147 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524872 OK ( 13.99 sec) CH3-BP-NONE_DM.inp -7.36784986949221 OK ( 11.64 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 13.62 sec) CH4-BP-NONE_DM.inp -8.07630758920108 OK ( 6.89 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 7.90 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 6.27 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 9.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-dm (134 of 260) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lrigpw-2 (148 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.15 sec) c2h4.inp -311.78373390456778 OK ( 0.17 sec) ch2o.inp -475.58698781898636 OK ( 0.30 sec) ch4.inp -180.05471494670982 OK ( 0.16 sec) ch4-restart.inp -180.05471494670982 OK ( 0.10 sec) h2o.inp -348.56201315272006 OK ( 0.56 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.86 sec) h2op.inp -325.35457974557715 OK ( 0.28 sec) hcn.inp -346.49686119222849 OK ( 0.18 sec) hf.inp -499.98506659307856 OK ( 0.66 sec) nh4.inp -256.98965446201584 OK ( 0.32 sec) st.inp -2068.33296097919083 OK ( 1.43 sec) ch4-ot.inp -180.05385433112997 OK ( 0.74 sec) h2o_lsd-ot.inp -348.56201309940161 OK ( 13.65 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.84 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.74 sec) hf_z.inp -499.28113628477752 OK ( 0.72 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.70 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.16 sec) b2h6_pm6.inp -191.26932146375492 OK ( 0.61 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.52 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.48 sec) md.inp -233.396761017515473 OK ( 4.61 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.98 sec) hcl.inp -279.22122951626682 OK ( 12.76 sec) hcl_ot.inp -279.22471953346144 OK ( 31.38 sec) hcl_z.inp -279.21403016786411 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-2-1 (127 of 260) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-3 (149 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 46.60 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041285 OK ( 23.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ps-implicit-2-3 (137 of 260) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-3 (150 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 3.40 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.44 sec) dftd3_t6.inp -84.2986351038 OK ( 6.98 sec) dftd3_t7.inp -84.2986244998 OK ( 7.19 sec) dftd3_t8.inp -0.00115782786021 OK ( 10.97 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.76 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.82 sec) dftd3_t11.inp -84.2986400085 OK ( 7.20 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.98 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.11 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.06 sec) argon-vdW-DF1.inp -85.01056741077612 OK ( 2.18 sec) argon-vdW-DF2.inp -85.17259771466483 OK ( 2.08 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 2.03 sec) argon-vdW-DF1-C09.inp -84.47124087399081 OK ( 2.00 sec) argon-vdW-DF-optB88.inp -84.80655410403897 OK ( 3.83 sec) argon-vdW-DF-optPBE.inp -84.80939078848496 OK ( 3.92 sec) argon-vdW-DF2-b86r.inp -84.59933848151859 OK ( 2.00 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 28.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-2 (128 of 260) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw-cubic (151 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041149 OK ( 3.03 sec) H2-big-2.inp -27.808422055528265 OK ( 2.89 sec) H2-big-3.inp -27.808586398678838 OK ( 2.91 sec) H2-big-4.inp -27.808505168773863 OK ( 2.97 sec) H2-big-5.inp -18.233645147453643 OK ( 1.23 sec) H2-big-6.inp -18.233645147453643 OK ( 1.10 sec) H2-big-7.inp -27.808422055041149 OK ( 5.51 sec) H2-big-8.inp -27.808422055041149 OK ( 4.88 sec) H2-big-9.inp -27.808395635731465 OK ( 2.77 sec) H2-big-10.inp -27.861568527439765 OK ( 12.25 sec) H2-big-11.inp -27.861590611793247 OK ( 23.23 sec) H2-big-12.inp -27.808422055041149 OK ( 3.08 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 3.43 sec) H2-big-nimages.inp -27.808422055041138 OK ( 3.07 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.75 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 2.50 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-1 (133 of 260) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-1 (152 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.17 sec) c2h4.inp -311.78373390456778 OK ( 0.18 sec) ch2o.inp -475.58698781898704 OK ( 0.26 sec) ch4.inp -180.05471494670982 OK ( 0.16 sec) ch4-restart.inp -180.05471494670982 OK ( 0.12 sec) h2o.inp -348.56201315272017 OK ( 0.58 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.79 sec) h2op.inp -325.35457974557715 OK ( 0.25 sec) hcn.inp -346.49686119222849 OK ( 0.17 sec) hf.inp -499.98506659307861 OK ( 0.63 sec) nh4.inp -256.98965446201549 OK ( 0.34 sec) st.inp -2068.33296094459729 OK ( 1.45 sec) ch4-ot.inp -180.05385433112997 OK ( 0.71 sec) h2o_lsd-ot.inp -348.56201309940195 OK ( 13.99 sec) O-ROKS.inp -316.09951999999998 OK ( 0.13 sec) O2-ROKS.inp -641.56947944509920 OK ( 0.78 sec) NO2-ROKS.inp -746.41195754911848 OK ( 0.86 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.18 sec) h2op_2.inp -329.25843415138314 OK ( 2.23 sec) h2po4.inp -2630.34613336862276 OK ( 7.73 sec) geom.inp -5484.98115383714503 OK ( 10.26 sec) b2h6_pm6.inp -191.26932146375418 OK ( 0.58 sec) ch2o_pm6.inp -440.23051289700965 OK ( 0.50 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.51 sec) H2O-MNDOD.inp -351.41062850631801 OK ( 0.85 sec) hcl.inp -277.98253318495529 OK ( 0.30 sec) brcl.inp -421.70439235431581 OK ( 0.44 sec) sih_x.inp -96.26092844300443 OK ( 0.32 sec) sih_y.inp -96.26092844300443 OK ( 0.30 sec) tio.inp -349.24954119989445 OK ( 0.43 sec) tio_noheader.inp -349.24954119989445 OK ( 0.42 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.17 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.17 sec) h2o_gks.inp -312.50238362395930 OK ( 0.16 sec) h2o_gks_p.inp -312.50255232278278 OK ( 2.98 sec) h2o_gks_e.inp -312.28506268669321 OK ( 3.34 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.90 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.87 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.83 sec) dimer_atprop.inp -697.08211512091293 OK ( 2.67 sec) h2o_vib.inp 1922.908914 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest (132 of 260) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-4 (153 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 8.71 sec) H2O-meta.inp -17.16168353864566 OK ( 8.81 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 3.83 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 2.19 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 5.58 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 5.38 sec) H2O-tpss.inp -34.47564039699694 OK ( 3.76 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 3.43 sec) farming.inp - OK ( 6.21 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 9.55 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.89 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-2 (138 of 260) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223336 OK ( 9.45 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401878 OK ( 4.05 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312705 OK ( 4.02 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702259 OK ( 13.83 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245443468 OK ( 3.79 sec) Li-hybrid-MCY3.inp -7.46323602712942 OK ( 18.01 sec) Ne-hybrid-MCY3.inp -128.86159937471959 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-3 (142 of 260) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-3 (154 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-4 (155 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.22 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.40 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.25 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.61 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.23 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.37 sec) al2o3.inp -0.281494799779E+03 OK ( 1.05 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.68 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.63 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.66 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.74 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.88 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.45 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.52 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.50 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.59 sec) NaCl.inp -0.754271873807E+02 OK ( 0.88 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.68 sec) water_2_TS.inp -0.0007023080 OK ( 6.02 sec) water_2_TS_CG.inp -0.0034700359 OK ( 13.87 sec) argon.inp -0.0001787063 OK ( 2.59 sec) 2d_pot.inp -0.3565466437 OK ( 0.18 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.72 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.78 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.85 sec) agpt.inp -0.292077327941E+01 OK ( 1.77 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.28 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.08 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.08 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-3 (141 of 260) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/LIBTEST (156 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.48 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.43 sec) nh3-meta-ref.inp - OK ( 0.83 sec) nh3-meta-ref2.inp - OK ( 0.28 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.46 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.43 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.36 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.57 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.47 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.50 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.14 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.18 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.45 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.47 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.47 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.45 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.20 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.46 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.47 sec) loop.inp -0.110975214201E+01 OK ( 0.77 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.50 sec) cyhex.inp 0.334467445119E-01 OK ( 0.59 sec) cycbut.inp 0.146699955633E+00 OK ( 0.63 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.27 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.25 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.27 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.23 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.24 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.22 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.39 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.27 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.16 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.37 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.40 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.76 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.41 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.36 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.41 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.40 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.36 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.32 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.31 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.52 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.56 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.39 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.35 sec) lewis.inp -25.423499443424976 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-4 (140 of 260) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-5-vib (157 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 14.74 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 20.71 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 19.01 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 13.85 sec) H2Om.inp -75.90112324269241 OK ( 12.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-epr-1 (139 of 260) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-stress (158 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.33 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 ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-excl-R (143 of 260) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-1 (159 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 1.75 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 1.16 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 1.51 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 2.69 sec) C4H10-qmmm-gauss-4.inp -14.20640099629953 OK ( 2.71 sec) C4H10-qmmm-gauss-5.inp -14.20640099629951 OK ( 2.75 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 2.67 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 2.74 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.50 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.69 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 3.52 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.91 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 3.25 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 3.25 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.72 sec) constr.inp -28.2314151412 OK ( 6.97 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 2.67 sec) constr_hb_mm.inp -30.72831524242603 OK ( 4.83 sec) constr_hb_qm.inp -30.55019251857214 OK ( 5.05 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-3 (144 of 260) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-4 (160 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346232836830 OK ( 13.72 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-double-hybrid-1 (152 of 260) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-2 (161 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.27 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 ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-excl-G (145 of 260) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-3 (162 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.41 sec) He_1.inp -1.399307796698 OK ( 0.07 sec) He_2.inp -1.336212351224 OK ( 0.08 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_4.inp -1.344280962964 OK ( 0.08 sec) He_5.inp -1.408879880907 OK ( 0.08 sec) F_1.inp -24.171954774816 OK ( 0.17 sec) F_2.inp -24.171954774816 OK ( 0.17 sec) F_3.inp -24.171954774816 OK ( 0.17 sec) F_4.inp -23.517790822115 OK ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.14 sec) U.inp -25598.253318868647 OK ( 9.64 sec) Ru.inp -15.9518066199 OK ( 3.59 sec) Ru_basis.inp -15.951806619855 OK ( 0.12 sec) Ru_conf.inp -15.9897774741 OK ( 5.54 sec) atom_1.inp -0.462506882641 OK ( 0.11 sec) atom_2.inp -0.356859139125 OK ( 0.11 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.12 sec) atom_5.inp -0.462506882641 OK ( 0.11 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.07 sec) atom_c3.inp -0.460470116001 OK ( 0.08 sec) atom_c4.inp -0.038182392054 OK ( 0.07 sec) atom_c5.inp -0.460470116001 OK ( 0.08 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.05 sec) slater_2.inp -24.243036046108 OK ( 0.48 sec) slater_3.inp -2.838751324071 OK ( 0.05 sec) slater_4.inp 8.063992740899 OK ( 0.09 sec) slater_5.inp 109583.1142107928 OK ( 0.10 sec) slater_6.inp 3762956.0607933039 OK ( 0.23 sec) slater_7.inp -2.8616551247 OK ( 1.29 sec) slater_8.inp -0.1875976021 OK ( 0.10 sec) slater_9.inp -525.7615443522 OK ( 0.45 sec) slater_10.inp -2.841058209720 OK ( 0.05 sec) Hg.inp -19601.624766751196 OK ( 4.37 sec) C.inp -37.799871796427 OK ( 0.33 sec) C_ADMM.inp -37.758721798836 OK ( 0.40 sec) C_tpss.inp -37.801438870459 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-2 (146 of 260) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-5 (163 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463669 OK ( 16.49 sec) H2O_ADMM_MP2.inp -17.098151921447268 OK ( 19.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-4 (153 of 260) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-laplace-mp2 (164 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 3.38 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 4.58 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 5.14 sec) HeH-mixed-cdft-1.inp 509.054275707373 OK ( 0.95 sec) HeH-mixed-cdft-2.inp 509.054275707373 OK ( 1.01 sec) HeH-mixed-cdft-3.inp 544.950180204587 OK ( 1.01 sec) HeH-mixed-cdft-11.inp 616.641603572862 OK ( 1.05 sec) HeH-mixed-cdft-4.inp -2.432588089626467 OK ( 1.42 sec) HeH-mixed-cdft-5.inp -2.432588089626467 OK ( 1.32 sec) HeH-mixed-cdft-6.inp -2.438344396867005 OK ( 4.40 sec) HeH-mixed-cdft-7.inp -2.438344396867005 OK ( 4.72 sec) HeH-mixed-cdft-12.inp -2.84548287253425 OK ( 1.05 sec) HeH-mixed-cdft-8.inp 509.054275707373 OK ( 1.39 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 1.71 sec) HeH-mixed-cdft-10.inp -2.438344396867012 OK ( 6.61 sec) HeH-mixed-cdft-13.inp -2.84548287253425 OK ( 1.36 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-3 (150 of 260) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pexsi (165 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 7.70 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522394 OK ( 6.88 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 7.70 sec) CH4-BP-CAUCHY.inp -8.07859057522394 OK ( 6.81 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 7.74 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 8.89 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342580 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-3 (149 of 260) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-1 (166 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.29 sec) wat_freq_norot.inp 1736.710173 OK ( 0.30 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 ( 0.24 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.74 sec) N3dye_geoopt.inp 0.5616272352 OK ( 27.88 sec) N3dye_vib_bfgs.inp 1503.833627 OK ( 5.01 sec) N3dye_vib_bfgs2.inp 1721.151817 OK ( 1.83 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.99 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.95 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.54 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.12 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-5-vib (157 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rpa-cubic-scaling (167 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.09 sec) c_27_CdSb.inp - OK ( 0.12 sec) c_27_Cementite.inp - OK ( 0.16 sec) c_27_CNCl.inp - OK ( 0.11 sec) c_27_Co2Si.inp - OK ( 0.16 sec) c_27_CrB.inp - OK ( 0.10 sec) c_27_Cu3Sb.inp - OK ( 0.12 sec) c_27_CuSbS2.inp - OK ( 0.15 sec) c_27_CuTe.inp - OK ( 0.10 sec) c_27_Fe2C.inp - OK ( 0.12 sec) c_27_FeB.inp - OK ( 0.12 sec) c_27_FeS2.inp - OK ( 0.11 sec) c_27_Ga3Pt5.inp - OK ( 0.13 sec) c_27_GeS.inp - OK ( 0.11 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.11 sec) c_27_I2.inp - OK ( 0.08 sec) c_27_KCNS.inp - OK ( 0.14 sec) c_27_MgB2C2.inp - OK ( 0.23 sec) c_27_MgB4.inp - OK ( 0.15 sec) c_27_MnP.inp - OK ( 0.12 sec) c_27_MoPt2.inp - OK ( 0.12 sec) c_27_PbCl2.inp - OK ( 0.11 sec) c_27_PtSn4.inp - OK ( 0.11 sec) c_27_ReSi2.inp - OK ( 0.12 sec) c_27_Sb2O3.inp - OK ( 0.13 sec) c_27_Sb2S3.inp - OK ( 0.14 sec) c_27_sGa.inp - OK ( 0.07 sec) c_27_SnS.inp - OK ( 0.10 sec) c_27_SSi2.inp - OK ( 0.12 sec) c_27_TiO2.inp - OK ( 0.17 sec) c_27_TiS2.inp - OK ( 0.11 sec) c_27_TlF.inp - OK ( 0.09 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.09 sec) c_28_bPo.inp - OK ( 0.08 sec) c_28_CO.inp - OK ( 0.09 sec) c_28_corundum.inp - OK ( 0.12 sec) c_28_CoU.inp - OK ( 0.10 sec) c_28_CuPt.inp - OK ( 0.11 sec) c_28_Ga4Ni.inp - OK ( 0.14 sec) c_28_NH3.inp - OK ( 0.13 sec) c_28_NiSSb.inp - OK ( 0.15 sec) c_29_Al12W.inp - OK ( 0.15 sec) c_29_aN2.inp - OK ( 0.08 sec) c_29_BC8.inp - OK ( 0.08 sec) c_29_bixbyite.inp - OK ( 0.30 sec) c_29_SC16.inp - OK ( 0.13 sec) c_29_skutterudite.inp - OK ( 0.16 sec) c_2_aPu.inp - OK ( 0.12 sec) c_2_Cf.inp - OK ( 0.08 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.23 sec) c_31_AsCu3S4.inp - OK ( 0.14 sec) c_31_C3Pu2.inp - OK ( 0.15 sec) c_31_cl16.inp - OK ( 0.10 sec) c_31_Cu5Zn8.inp - OK ( 0.18 sec) c_31_Fe4C.inp - OK ( 0.11 sec) c_31_MgAgAs.inp - OK ( 0.18 sec) c_31_MgSnCu4.inp - OK ( 0.17 sec) c_31_SiF4.inp - OK ( 0.12 sec) c_31_sulvanite.inp - OK ( 0.15 sec) c_31_zincblende.inp - OK ( 0.13 sec) c_32_Ag2O.inp - OK ( 0.14 sec) c_32_aPo.inp - OK ( 0.10 sec) c_32_aReO3.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-3 (154 of 260) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-3 (168 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 17.97 sec) ch3.inp 2.83902801E+01 OK ( 10.23 sec) ch4-admm.inp -7.10694481E+00 OK ( 15.89 sec) h2o.inp 1.26297506E+01 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hfx-stress (158 of 260) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-2 (169 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664194 OK ( 3.68 sec) c8_broy.inp -43.77621008751646 OK ( 3.60 sec) c8_broy_gop.inp -44.22132785405579 OK ( 6.96 sec) c8_broy_gapw.inp -41.31719460954848 OK ( 6.77 sec) c8_broy_gapw_gop.inp -41.82739236902542 OK ( 15.20 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 9.67 sec) c8_broy_elpa.inp -43.77621008751646 OK ( 3.81 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 9.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-4 (155 of 260) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-3 (170 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283839 OK ( 13.28 sec) H2_tz2p_lri_diag.inp -1.05776908391234 OK ( 4.10 sec) H2_tz2p_lri_ot.inp -1.10263848157903 OK ( 4.04 sec) O2_opt_lribas.inp 0.0001055025 OK ( 5.31 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 5.39 sec) O2_debug_ints.inp - OK ( 4.90 sec) H2O_lri_stress.inp -17.14960221353903 OK ( 4.58 sec) H2O_lri_inv_autoselect.inp -17.14529622380138 OK ( 2.10 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 3.67 sec) H2O_lri_molopt.inp -17.16068961776617 OK ( 17.53 sec) H2O_lri_ppl.inp 0.00096169 OK ( 14.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lrigpw (147 of 260) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-2 (171 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/LIBTEST test_01.inp - OK ( 7.83 sec) test_02.inp - OK ( 2.00 sec) test_pw.inp - OK ( 0.34 sec) test_pw_02.inp - OK ( 0.09 sec) test_pw_03.inp - OK ( 0.06 sec) test_pw_04.inp - OK ( 2.12 sec) test_pw_05.inp - OK ( 0.05 sec) test_cp_fm_gemm_01.inp - OK ( 0.84 sec) test_cp_fm_gemm_02.inp - OK ( 0.69 sec) eig.inp - OK ( 0.06 sec) dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.27 sec) dbcsr_types.inp - OK ( 0.30 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.47 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.47 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.41 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.47 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.45 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.31 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.33 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.33 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 6.14 sec) test_eri_mme_accuracy.inp - OK ( 2.75 sec) test_eri_mme_accuracy_longrange.inp - OK ( 3.16 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.96 sec) test_eri_mme_performance.inp - OK ( 6.29 sec) test_minimax.inp - OK ( 1.33 sec) test_shg_integrals_01.inp - OK ( 4.35 sec) test_shg_integrals_02.inp - OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/LIBTEST (156 of 260) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-3 (172 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.11 sec) c_17_rutile.inp - OK ( 0.12 sec) c_17_sCrFe.inp - OK ( 0.34 sec) c_17_SeTl.inp - OK ( 0.12 sec) c_17_Si2U3.inp - OK ( 0.11 sec) c_17_SiU3.inp - OK ( 0.10 sec) c_17_TCC.inp - OK ( 0.10 sec) c_17_ThH2.inp - OK ( 0.09 sec) c_17_V4Zn5.inp - OK ( 0.14 sec) c_17_zircon.inp - OK ( 0.15 sec) c_1_AsKSe2.inp - OK ( 0.14 sec) c_1_FeS2.inp - OK ( 0.13 sec) c_21_bainite.inp - OK ( 0.12 sec) c_21_bquartz.inp - OK ( 0.11 sec) c_21_CrSi2.inp - OK ( 0.11 sec) c_21_Mg2Ni.inp - OK ( 0.12 sec) c_22_Al5C3N.inp - OK ( 0.17 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.11 sec) c_22_moissanite6.inp - OK ( 0.13 sec) c_22_wurzite.inp - OK ( 0.09 sec) c_23_calcite.inp - OK ( 0.12 sec) c_23_Fe2P.inp - OK ( 0.13 sec) c_23_KAgCN2.inp - OK ( 0.20 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.13 sec) c_24_AlCCr2.inp - OK ( 0.13 sec) c_24_AlN3Ti4.inp - OK ( 0.18 sec) c_24_AsTi.inp - OK ( 0.11 sec) c_24_BNk.inp - OK ( 0.10 sec) c_24_CaCu5.inp - OK ( 0.11 sec) c_24_CaIn2.inp - OK ( 0.10 sec) c_24_CMo.inp - OK ( 0.14 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.10 sec) c_24_CuS.inp - OK ( 0.14 sec) c_24_graphite.inp - OK ( 0.09 sec) c_24_hcpA3.inp - OK ( 0.08 sec) c_24_idealo.inp - OK ( 0.11 sec) c_24_InNi2.inp - OK ( 0.12 sec) c_24_lavesC14.inp - OK ( 0.12 sec) c_24_lavesC36.inp - OK ( 0.19 sec) c_24_Li3N.inp - OK ( 0.11 sec) c_24_LiBC.inp - OK ( 0.14 sec) c_24_londsalite.inp - OK ( 0.10 sec) c_24_MoS2.inp - OK ( 0.09 sec) c_24_Na3As.inp - OK ( 0.10 sec) c_24_Ni3Sn.inp - OK ( 0.11 sec) c_24_NiAs.inp - OK ( 0.11 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.13 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.13 sec) c_25_AlPS4.inp - OK ( 0.14 sec) c_25_BaS3.inp - OK ( 0.13 sec) c_27_aIrV.inp - OK ( 0.11 sec) c_27_aNp.inp - OK ( 0.10 sec) c_27_aS.inp - OK ( 0.18 sec) c_27_aU.inp - OK ( 0.08 sec) c_27_bP.inp - OK ( 0.09 sec) c_27_C3Cr7.inp - OK ( 0.29 sec) c_27_CaCl2.inp - OK ( 0.10 sec) c_27_CaTiO3.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-2 (161 of 260) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-15 (173 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483377 OK ( 12.08 sec) RI_laplace_MP2_CH3.inp -7.261764758834913 OK ( 15.37 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493408 OK ( 14.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-laplace-mp2 (164 of 260) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-2 (174 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.34 sec) c_32_B6Cu.inp - OK ( 0.11 sec) c_32_BaHg11.inp - OK ( 0.17 sec) c_32_bcc.inp - OK ( 0.11 sec) c_32_bcristobalite.inp - OK ( 0.23 sec) c_32_Ca33Ge.inp - OK ( 0.21 sec) c_32_Ca7Ge.inp - OK ( 0.34 sec) c_32_causterite.inp - OK ( 0.26 sec) c_32_cferrite.inp - OK ( 0.74 sec) c_32_Cr23C6.inp - OK ( 0.54 sec) c_32_Cr3Si.inp - OK ( 0.14 sec) c_32_CsCl.inp - OK ( 0.11 sec) c_32_Cu2Mg.inp - OK ( 0.22 sec) c_32_Cu3Au.inp - OK ( 0.14 sec) c_32_diamond.inp - OK ( 0.16 sec) c_32_F3W3C.inp - OK ( 0.42 sec) c_32_fcc.inp - OK ( 0.17 sec) c_32_ferrite.inp - OK ( 0.24 sec) c_32_fluorite.inp - OK ( 0.27 sec) c_32_Ga4Ni3.inp - OK ( 0.34 sec) c_32_hausterite.inp - OK ( 0.24 sec) c_32_Heusler.inp - OK ( 0.41 sec) c_32_hferrite16.inp - OK ( 0.21 sec) c_32_hferrite54.inp - OK ( 0.32 sec) c_32_La2O3.inp - OK ( 0.15 sec) c_32_NaCl.inp - OK ( 0.28 sec) c_32_NbO.inp - OK ( 0.12 sec) c_32_NiTi2.inp - OK ( 0.30 sec) c_32_Pt3O4.inp - OK ( 0.14 sec) c_32_Sb2Tl7.inp - OK ( 0.21 sec) c_32_Si34.inp - OK ( 0.34 sec) c_32_Si46.inp - OK ( 0.29 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.08 sec) c_4_PbZrO3.inp - OK ( 0.13 sec) c_5_AgAuTe4.inp - OK ( 0.14 sec) c_5_AlCl3.inp - OK ( 0.12 sec) c_5_AsCu3S4.inp - OK ( 0.18 sec) c_5_aSe.inp - OK ( 0.21 sec) c_5_AsGa.inp - OK ( 0.11 sec) c_5_AsK3S4.inp - OK ( 0.19 sec) c_5_Au5Mn2.inp - OK ( 0.11 sec) c_5_AuTe2.inp - OK ( 0.14 sec) c_5_B2Pd5.inp - OK ( 0.13 sec) c_5_bSe.inp - OK ( 0.12 sec) c_5_CdTe.inp - OK ( 0.09 sec) c_5_CeNiC2.inp - OK ( 0.13 sec) c_5_CuO.inp - OK ( 0.10 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.12 sec) c_5_HgBr2.inp - OK ( 0.09 sec) c_5_KClO3.inp - OK ( 0.11 sec) c_5_NiTi.inp - OK ( 0.10 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.56 sec) c_5_PdSn2.inp - OK ( 0.11 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.10 sec) c_7_AgZn.inp - OK ( 0.09 sec) c_7_BiI3.inp - OK ( 0.09 sec) c_7_cubane.inp - OK ( 0.13 sec) c_7_FeTiO3.inp - OK ( 0.14 sec) c_7_PdAl.inp - OK ( 0.22 sec) c_8_AlF3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-4 (160 of 260) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-2 (175 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.10 sec) c_8_Fe2P.inp - OK ( 0.12 sec) c_8_gSe.inp - OK ( 0.07 sec) c_8_Ni3S2.inp - OK ( 0.11 sec) c_9_LiNbO3.inp - OK ( 0.12 sec) c_9_moissanite.inp - OK ( 0.12 sec) c_9_NiS.inp - OK ( 0.10 sec) c_s24_CrCl3.inp - OK ( 0.16 sec) G_C1.inp - OK ( 0.09 sec) G_C2h.inp - OK ( 0.07 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.07 sec) G_C3h.inp - OK ( 0.08 sec) G_C3.inp - OK ( 0.08 sec) G_C3v.inp - OK ( 0.08 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.07 sec) G_C4v.inp - OK ( 0.08 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.07 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.07 sec) G_C7h.inp - OK ( 0.08 sec) G_C7.inp - OK ( 0.08 sec) G_C7v.inp - OK ( 0.07 sec) G_C8h.inp - OK ( 0.08 sec) G_C8.inp - OK ( 0.09 sec) G_C8v.inp - OK ( 0.08 sec) G_Ci.inp - OK ( 0.12 sec) G_Cinfv.inp - OK ( 0.09 sec) G_Cs.inp - OK ( 0.06 sec) G_D2d.inp - OK ( 0.08 sec) G_D2h.inp - OK ( 0.08 sec) G_D2.inp - OK ( 0.06 sec) G_D3d.inp - OK ( 0.07 sec) G_D3h.inp - OK ( 0.07 sec) G_D3.inp - OK ( 0.06 sec) G_D4d.inp - OK ( 0.08 sec) G_D4h.inp - OK ( 0.07 sec) G_D4.inp - OK ( 0.07 sec) G_D5d.inp - OK ( 0.07 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.07 sec) G_D6d.inp - OK ( 0.07 sec) G_D6h.inp - OK ( 0.07 sec) G_D6.inp - OK ( 0.07 sec) G_D7d.inp - OK ( 0.07 sec) G_D7h.inp - OK ( 0.07 sec) G_D7.inp - OK ( 0.07 sec) G_D8d.inp - OK ( 0.07 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.07 sec) G_Ih.inp - OK ( 0.08 sec) G_I.inp - OK ( 0.15 sec) G_Kh.inp - OK ( 0.06 sec) G_Oh.inp - OK ( 0.06 sec) G_O.inp - OK ( 0.08 sec) G_S4.inp - OK ( 0.06 sec) G_S6.inp - OK ( 0.09 sec) G_S8.inp - OK ( 0.07 sec) G_Td.inp - OK ( 0.07 sec) G_Th.inp - OK ( 0.08 sec) G_T.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-5 (163 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-2 (176 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599882555057 OK ( 15.23 sec) 2H2O_dpa_2.inp -34.38595009518237 OK ( 15.30 sec) 2H2O_dpa_3.inp -34.38555790000126 OK ( 16.10 sec) 2H2O_dpa_4.inp -34.32111676687626 OK ( 14.84 sec) 2H2O_dpa_5.inp -34.38555805653626 OK ( 24.95 sec) 2H2O_dpa_6.inp -34.32111698005049 OK ( 22.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lrigpw-2 (148 of 260) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-nonscc (177 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-3 CO.inp -113.27555193628889 OK ( 8.74 sec) CO_xastpxhh.inp -103.60211898341106 OK ( 25.95 sec) CO_xastpval.inp -113.27555193676132 OK ( 1.80 sec) CO_xastpxhh_loclist.inp -89.94440214375788 OK ( 5.60 sec) CO_xes_core1homo0.inp -112.77416154443713 OK ( 12.04 sec) CO_xes_core0.5.inp -103.51266887220314 OK ( 23.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-3 (162 of 260) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-2 (178 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.12 sec) c_10_aSm.inp - OK ( 0.09 sec) c_10_BaPtSb.inp - OK ( 0.11 sec) c_10_bB.inp - OK ( 0.85 sec) c_10_Bi2Te3.inp - OK ( 0.10 sec) c_10_bO2.inp - OK ( 0.09 sec) c_10_CaC6.inp - OK ( 0.12 sec) c_10_caswellsiverite.inp - OK ( 0.15 sec) c_10_Fe7W6.inp - OK ( 0.14 sec) c_10_H3Ho.inp - OK ( 0.17 sec) c_10_hgraphite.inp - OK ( 0.09 sec) c_10_LiNbO3.inp - OK ( 0.14 sec) c_10_Mo2B5.inp - OK ( 0.13 sec) c_10_omega.inp - OK ( 0.10 sec) c_10_WC.inp - OK ( 0.09 sec) c_12_Al2CdS4.inp - OK ( 0.13 sec) c_12_BPO4.inp - OK ( 0.13 sec) c_13_MoNi4.inp - OK ( 0.11 sec) c_13_PdS.inp - OK ( 0.14 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.12 sec) c_14_keatite.inp - OK ( 0.20 sec) c_14_ST12.inp - OK ( 0.10 sec) c_15_BaS3.inp - OK ( 0.10 sec) c_15_chalcopyrite.inp - OK ( 0.13 sec) c_15_PZT.inp - OK ( 0.11 sec) c_15_stannite.inp - OK ( 0.15 sec) c_17_Al2Cu.inp - OK ( 0.11 sec) c_17_Al3Ti.inp - OK ( 0.11 sec) c_17_Al3Zr.inp - OK ( 0.12 sec) c_17_Al4Ba.inp - OK ( 0.10 sec) c_17_anatase.inp - OK ( 0.10 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.17 sec) c_17_AuCu.inp - OK ( 0.10 sec) c_17_B50.inp - OK ( 0.34 sec) c_17_bBeO.inp - OK ( 0.11 sec) c_17_BCT5Si.inp - OK ( 0.07 sec) c_17_bNp.inp - OK ( 0.09 sec) c_17_bSn.inp - OK ( 0.08 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.10 sec) c_17_CuTi3.inp - OK ( 0.10 sec) c_17_Ga2Hf.inp - OK ( 0.11 sec) c_17_gCuTi.inp - OK ( 0.10 sec) c_17_HoCoGa5.inp - OK ( 0.11 sec) c_17_In2S3.inp - OK ( 0.19 sec) c_17_In.inp - OK ( 0.07 sec) c_17_Ir3Si.inp - OK ( 0.13 sec) c_17_Mn12Th.inp - OK ( 0.15 sec) c_17_Mn3O4.inp - OK ( 0.13 sec) c_17_MoB.inp - OK ( 0.12 sec) c_17_MoSi2.inp - OK ( 0.10 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.13 sec) c_17_NbP.inp - OK ( 0.10 sec) c_17_PbO.inp - OK ( 0.09 sec) c_17_PPr4.inp - OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sym-1 (166 of 260) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-4 (179 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289269 OK ( 11.20 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289269 OK ( 11.45 sec) CH3-BP-NONE.inp -7.36784986949223 OK ( 11.83 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 14.33 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704010 OK ( 11.02 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761630 OK ( 18.41 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-admm-1 (159 of 260) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-5 (180 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 3.40 sec) HeH-cdft-newton-fd1.inp -2.432124885774906 OK ( 12.47 sec) HeH-cdft-md-newton-1-1.inp -2.438122049453950 OK ( 7.06 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487358 OK ( 7.39 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487358 OK ( 7.46 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301748 OK ( 9.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-3 (168 of 260) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-shell-pol (181 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.61 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.47 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.53 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.43 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.54 sec) ethene.inp 0.300193181240E-02 OK ( 0.60 sec) butane.inp 0.465913117368E-01 OK ( 2.10 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.66 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.71 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.65 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.75 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.53 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.54 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.58 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 ( 0.55 sec) h2po4.inp -0.793833783008E+01 OK ( 0.97 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.31 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.67 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.63 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.37 sec) water_intern.inp 0.326709021725E-02 OK ( 0.16 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.30 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.29 sec) h2.inp 0.0031286159 OK ( 0.06 sec) h2_parse.inp 0.0031286159 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-2 (169 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-stress (182 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.62 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.92 sec) H+.inp 0.016349647995117 OK ( 0.68 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.41 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.17 sec) multipole_charge.inp -15.287642442896628 OK ( 0.09 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.05 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.05 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.06 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.05 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.07 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.86 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.52 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.89 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.97 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.35 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.03 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.75 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 7.52 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.42 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.26 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-3 (170 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hirshfeld (183 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148552944 OK ( 8.85 sec) si8_lsd_broy_wc_list.inp 992.1692767519 OK ( 8.98 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503968 OK ( 9.04 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 8.80 sec) c8_kerker.inp -44.11857062837853 OK ( 1.99 sec) c8_pmix.inp -43.56688833744322 OK ( 2.04 sec) c8_pmix_gapw.inp -41.11266625407770 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-6-3 (172 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-image (184 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581173 OK ( 4.06 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728271 OK ( 6.71 sec) CH3-hybrid-handh-lsd.inp -39.50416074421339 OK ( 5.86 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535531 OK ( 5.75 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303184 OK ( 5.97 sec) NE-hybrid-HSE03-lda.inp -128.91384797313989 OK ( 5.67 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-2 (174 of 260) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-4 (185 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.98 sec) ace_ala_nme_pm6_01.inp -67.527159993652504 OK ( 3.40 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.58 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.53 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.47 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.48 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.47 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.29 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 3.44 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 3.52 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.22 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.50 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 3.00 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.67 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.88 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-2 (175 of 260) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-meta (186 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.50 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.60 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.75 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.37 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.49 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.64 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.25 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.49 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.05 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.67 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 5.07 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 4.71 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 4.47 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.26 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468245 OK ( 8.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-2 (171 of 260) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-2 (187 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 3.39 sec) HeH-cdft-newton-fd1backward.inp -2.80099212381833 OK ( 3.39 sec) HeH-cdft-newton-fd2.inp -2.71320166063279 OK ( 4.18 sec) HeH-cdft-newton-fd1central.inp -2.76357433302863 OK ( 4.17 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852706147464 OK ( 11.15 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 2.40 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831986025 OK ( 14.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-2 (176 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine-2 (188 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721311 OK ( 13.90 sec) test_pexsi.inp -103.006481136689445 OK ( 8.93 sec) test_entropic_pexsi.inp -31.161826984899829 OK ( 22.41 sec) rho_mixing_pexsi.inp -43.839713739194984 OK ( 39.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pexsi (165 of 260) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-1 (189 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.17 sec) ch2o-2.inp -5.82159061359820 OK ( 0.31 sec) ch2o-3.inp -5.81373413468792 OK ( 0.30 sec) ch2o-r.inp -5.81373413468792 OK ( 0.32 sec) h2-1.inp -0.70875565358819 OK ( 0.10 sec) h2-2.inp -0.70875565358819 OK ( 0.13 sec) h2-3.inp -0.70875565358819 OK ( 0.13 sec) h2-4.inp -0.71042952969307 OK ( 0.30 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.19 sec) h2o-32_2.inp -131.07999691054360 OK ( 1.23 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.84 sec) h2o-32_4.inp -131.07520911521178 OK ( 4.96 sec) MoS.inp -2.99616182900092 OK ( 0.45 sec) n2.inp -4.86560729572791 OK ( 1.81 sec) s2.inp -4.83731808711857 OK ( 0.45 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.17 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.48 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.44 sec) co2_1.inp -8.55586246566686 OK ( 0.21 sec) co2_2.inp -8.55586246566686 OK ( 0.15 sec) co2_3.inp -8.55586246566686 OK ( 0.16 sec) si_kp1.inp -10.06358203475393 OK ( 2.10 sec) si_kp2.inp - OK ( 12.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/DFTB/regtest-nonscc (177 of 260) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-1 (190 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429718419 OK ( 19.10 sec) input_shell.inp -178.836492433270877 OK ( 19.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-shell-pol (181 of 260) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/DFTB/regtest (191 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 5.13 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.91 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.40 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.46 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 12.34 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-5 (180 of 260) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/xTB/regtest (192 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 3.83 sec) 2gly_IT-NEB-CV.inp -1.78745287545243 OK ( 5.65 sec) 2gly_IT-NEB-CV-res.inp -1.79824935525081 OK ( 2.25 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294860804 OK ( 7.83 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84455870436364 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-4 (185 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-9 (193 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.43 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.53 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.46 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.17 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.23 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.18 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.45 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.20 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.60 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.22 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.19 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.43 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.96 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.84 sec) sod.inp 0.119421504330E+02 OK ( 0.55 sec) sod2.inp 0.119421504330E+02 OK ( 0.57 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.47 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 2.10 sec) nacl_wat.inp -0.911029622425E+01 OK ( 3.26 sec) H2O-ST_debug.inp 0.0000019781 OK ( 5.90 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.55 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.57 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.81 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.34 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-2 (178 of 260) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-gapw (194 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 5.12 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 8.34 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 7.06 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 12.91 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-stress (182 of 260) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-1 (195 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.74 sec) htest_2.inp -17.14603641576940 OK ( 0.76 sec) htest_3.inp -17.14603641576940 OK ( 0.85 sec) htest_4.inp -17.14603641576940 OK ( 1.08 sec) htest_5.inp -17.14603641576940 OK ( 0.77 sec) htest_6.inp -17.14603641576940 OK ( 0.99 sec) htest_7.inp -17.13771713040773 OK ( 1.07 sec) htest_8.inp -17.13771713040773 OK ( 1.11 sec) htest_9.inp -17.13771713040773 OK ( 1.35 sec) hlsd_1.inp -16.81101156919300 OK ( 1.47 sec) hlsd_2.inp -16.81101156919300 OK ( 1.79 sec) hlsd_3.inp -16.81101156919300 OK ( 1.44 sec) hlsd_4.inp -16.81101156919300 OK ( 1.41 sec) hlsd_5.inp -16.81101156919300 OK ( 1.71 sec) hlsd_6.inp -16.80070757657564 OK ( 1.96 sec) hlsd_7.inp -16.80070757657564 OK ( 1.95 sec) hlsd_8.inp -16.80070757657564 OK ( 2.38 sec) hlsd_9.inp -16.80070757657564 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hirshfeld (183 of 260) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-4 (196 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-4 4ring1.inp -596.99320474095248 OK ( 5.34 sec) 4ring2.inp -596.99253709855941 OK ( 5.16 sec) 5ring1.inp -747.21035426294122 OK ( 4.74 sec) 5ring2.inp -747.21035426294077 OK ( 5.14 sec) 5ring3.inp -747.20965558443152 OK ( 4.94 sec) 6ring1.inp -896.90110401255708 OK ( 4.70 sec) 6ring2.inp -896.90118006226828 OK ( 4.74 sec) 6ring3.inp -896.90058084917450 OK ( 4.76 sec) 6ring4.inp -896.90057395779127 OK ( 4.50 sec) 6ring5.inp -896.90289247650696 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-4 (179 of 260) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TMC/regtest (197 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976102 OK ( 8.47 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 8.89 sec) Cu-H2-qmmm-image-2.inp -1.15440438006409 OK ( 8.13 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 12.41 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-image (184 of 260) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-1 (198 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.66 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.75 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.69 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599278 OK ( 0.76 sec) o2_ot_chol_1.inp -31.70785812512159 OK ( 0.84 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 1.03 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.89 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 1.03 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.33 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.31 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.35 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.35 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.41 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.35 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.34 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.34 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.49 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.47 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.49 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.51 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.53 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.53 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.48 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine-2 (188 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-chi-1 (199 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.78 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.78 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.82 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.80 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.77 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.83 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.81 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.80 sec) fixed_points.inp 17.200199874623529 OK ( 0.06 sec) mtd_test0.inp -0.752844452888E-02 OK ( 14.79 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 14.69 sec) mtd_test0_cuthill.inp -0.876148634878E-02 OK ( 15.58 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 15.26 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 14.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-15 (173 of 260) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-14 (200 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482091 OK ( 20.36 sec) H2O-02.inp -17.157097357547684 OK ( 17.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-2 (187 of 260) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-10 (201 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 10.30 sec) H2-vib_tc.inp -5.75138548 OK ( 10.25 sec) H2O-2.inp -17.14619644954590 OK ( 1.76 sec) H2O-3.inp -17.14553123459408 OK ( 1.85 sec) H2O-4.inp -17.14677584574920 OK ( 1.89 sec) ZrO.inp -62.20520122489678 OK ( 1.12 sec) Ar-12.inp -21.04251999575907 OK ( 1.64 sec) Ar-13.inp -21.12624107439709 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-2-1 (189 of 260) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine (202 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 35.66 sec) acid_water_meta.inp -79.84585655592824 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-meta (186 of 260) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-1 (203 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.05 sec) TMC_1pot_H2ONH4.inp 0.20328768924022128 OK ( 0.20 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.94 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.39 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.30 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.80 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.94 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.72 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.28 sec) TMC_sub_box.inp - OK ( 1.66 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.18 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TMC/regtest (197 of 260) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest_2 (204 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.26 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.26 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.24 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.21 sec) epc_1.inp -4.07357205844602 OK ( 0.29 sec) epc_2.inp -4.07355023693330 OK ( 0.23 sec) epc_3.inp -4.10500910796087 OK ( 0.31 sec) epc_4.inp -4.07358020377115 OK ( 0.34 sec) fdeb_1.inp - OK ( 2.41 sec) fdeb_2.inp - OK ( 2.45 sec) fdeb_3.inp - OK ( 2.37 sec) fdeb_4.inp - OK ( 2.89 sec) fdeb_5.inp - OK ( 2.28 sec) fdeb_6.inp - OK ( 2.96 sec) fdeb_7.inp - OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/DFTB/regtest (191 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-1 (205 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093969 OK ( 5.24 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.55 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.17 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.18 sec) dftd2_t4.inp -0.02785607360072 OK ( 3.23 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.68 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.33 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.00 sec) dftd3src1.inp -0.02610167828267 OK ( 6.31 sec) dftd3src2.inp -0.01190472609911 OK ( 16.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dft-vdw-corr-1 (190 of 260) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-2 (206 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.41 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.40 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.40 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.40 sec) epc_1.inp -5.77019903377017 OK ( 0.42 sec) epc_2.inp -5.77017237051011 OK ( 0.38 sec) epc_3.inp -5.77019903377017 OK ( 0.43 sec) epc_4.inp -5.77021119370205 OK ( 0.51 sec) fdeb_1.inp - OK ( 2.71 sec) fdeb_2.inp - OK ( 2.58 sec) fdeb_3.inp - OK ( 2.44 sec) fdeb_4.inp - OK ( 3.09 sec) fdeb_5.inp - OK ( 2.40 sec) fdeb_6.inp - OK ( 3.03 sec) fdeb_7.inp - OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/xTB/regtest (192 of 260) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-2-erf (207 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 4.28 sec) crys_per_qmmm_anal.inp -0.03306937241438 OK ( 4.31 sec) crys_per_qmmm_spln.inp -0.03306936676759 OK ( 4.53 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 2.46 sec) acn-qmmm-re.inp -14.78512402427944 OK ( 1.54 sec) acn-conn-1.inp -291.98859621266092 OK ( 5.96 sec) wat_nacl.inp -16.691503876219244 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-4 (196 of 260) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-md-lgvregion (208 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 3.38 sec) HeH-cdft-secant.inp -2.43380161366975 OK ( 4.93 sec) HeH-cdft-broyden-bt1.inp -2.43247404298147 OK ( 8.19 sec) HeH-cdft-broyden-bt2.inp -2.43226496743087 OK ( 8.07 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787470921 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-4-1 (195 of 260) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-2-swave (209 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728158 OK ( 5.42 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 5.17 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 17.13 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-gapw (194 of 260) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-8 (210 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.77 sec) argon-nose.inp -0.169562375558E+00 OK ( 2.08 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.87 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.95 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.84 sec) water_mm3.inp 0.003534941656640 OK ( 0.04 sec) lamol.inp 0.734695738723E+00 OK ( 2.77 sec) imp_test_11.inp 0.804574647188983 OK ( 0.06 sec) imp_test_12.inp 0.804574647188983 OK ( 0.19 sec) imp_test_21.inp 0.804574647188983 OK ( 0.07 sec) imp_test_22.inp 0.804574647188983 OK ( 0.06 sec) opbend_test.inp 3.691532536434223 OK ( 0.16 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.08 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.08 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.08 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.08 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 ( 0.08 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.08 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.08 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.06 sec) ignore.inp -0.911636536623E-06 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-14 (200 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-2 (211 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.42 sec) pot_input.inp 0.427871243040E-01 OK ( 0.14 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.17 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.18 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.17 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.15 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 ( 0.22 sec) argon_muc.inp -0.417066334171E+00 OK ( 2.02 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.99 sec) argon.inp -0.211229963864E+00 OK ( 1.75 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.73 sec) water_1.inp 0.374760458659E-02 OK ( 2.21 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.35 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.34 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.34 sec) water_2.inp 0.268336530288E-02 OK ( 2.09 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-1-1 (198 of 260) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-eda (212 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 10.04 sec) evGW_H2O_PBE0_trunc_Clenshaw.inp -17.033765982521860 OK ( 40.05 sec) scGW0_H2O_PBE0_trunc_Clenshaw.inp -17.035007998047192 OK ( 50.17 sec) scGW0_H2O_PBE0_trunc_minimax.inp -17.108489005376811 OK ( 10.61 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 23.22 sec) G0W0_OH_PBE.inp 11.65 OK ( 17.57 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.73 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 17.15 sec) G0W0_H2O_PBE0_trunc_Clenshaw.inp 15.91 OK ( 18.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gw-cubic (151 of 260) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-gauss (213 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.67 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.73 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 10.50 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 10.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-chi-1 (199 of 260) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-3 (214 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566522 OK ( 30.05 sec) C2H4_GRRM.inp -13.92453880691042 OK ( 0.63 sec) h2o_GRRM.inp 1465.664690 OK ( 3.93 sec) C2H4_frozen_GRRM.inp -13.92453880691042 OK ( 0.64 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.67 sec) C2H4_SCINE.inp -13.13721155237871 OK ( 0.88 sec) h2o_SCINE.inp 1465.664690 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gpw-9 (193 of 260) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-epr-2 (215 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 1.50 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 1.41 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.67 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.60 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 2.50 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 2.40 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 2.91 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 2.81 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.40 sec) o2_ot_refine_roks.inp -31.23722653728599 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine (202 of 260) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-1-vib (216 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.36 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.38 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.34 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.47 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.45 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.41 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.41 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.39 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.38 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.36 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.65 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 3.18 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 3.02 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.41 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.59 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.49 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-10 (201 of 260) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668712 OK ( 4.05 sec) water-cdft-1.inp 7.980507208154 OK ( 0.85 sec) water-cdft-2.inp 7.980507208154 OK ( 0.89 sec) water-cdft-3.inp 7.980507208154 OK ( 0.87 sec) water-cdft-4.inp 7.980507208154 OK ( 0.82 sec) water-cdft-5.inp 7.980507208154 OK ( 0.90 sec) water-cdft-6.inp 7.980507208154 OK ( 0.84 sec) water-cdft-9.inp 9.993315307080 OK ( 12.06 sec) water-cdft-7.inp 7.895327942825 OK ( 0.85 sec) water-cdft-8.inp 7.980463707323 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-1 (203 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa-qr (217 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-all-electron (218 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012268 OK ( 10.35 sec) Li.inp -7.442887463667669 OK ( 16.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mp2-1 (205 of 260) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-1 (219 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.58 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.75 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.81 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.75 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.25 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.80 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.43 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.73 sec) Si_tersoff_qmmm.inp -3418.06809308965558 OK ( 10.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/SE/regtest_2 (204 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FARMING/regtest-1 (220 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-2-erf (207 of 260) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TMC/regtest_ana_post_proc (221 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.67 sec) NO2-ROKS.inp -203.77833570926930 OK ( 6.66 sec) C-levelshift.inp -37.44694658478128 OK ( 2.99 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 9.05 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-gapw-2 (206 of 260) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-1 (222 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743680 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-2-swave (209 of 260) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-9 (223 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.05 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.05 sec) gss-gss.inp -0.141427140569007 OK ( 0.05 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.05 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 ( 0.05 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.05 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.06 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.05 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.05 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.05 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.05 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.05 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.05 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.06 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.05 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.05 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.05 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.05 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-gauss (213 of 260) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine-3 (224 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 2.64 sec) langevin_regions-2.inp -34.29677997265436 OK ( 2.68 sec) langevin_regions-3.inp -34.28350376127469 OK ( 2.72 sec) langevin_regions-4.inp -34.28727275621166 OK ( 2.75 sec) langevin_regions-5.inp -34.36743837328400 OK ( 4.11 sec) langevin_regions-6.inp -34.36335765695709 OK ( 4.18 sec) langevin_regions-7.inp -34.37404052082776 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-md-lgvregion (208 of 260) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.64 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 ( 0.11 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.14 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.24 sec) TMC_ana_extend_trajectory.inp - OK ( 0.62 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TMC/regtest_ana_post_proc (221 of 260) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-11 (225 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-as (226 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.73 sec) G87_2.inp -0.145433971013E+01 OK ( 3.83 sec) G96.inp -0.136974966200E+01 OK ( 3.72 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.79 sec) water.inp -0.217671791224E-04 OK ( 2.40 sec) water_vel.inp 0.326955141886E-03 OK ( 2.32 sec) water_2.inp 0.210987116850E-02 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-8 (210 of 260) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-1 (227 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 24.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-eda (212 of 260) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-13 (228 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 3.39 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.90 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.90 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.76 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.81 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.75 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.82 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.89 sec) HeH-cdft-5.inp 0.1451730892999 OK ( 1.83 sec) HeH-cdft-6.inp 0.1451730892999 OK ( 1.78 sec) HeH-cdft-7.inp 0.1451730892999 OK ( 1.74 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.73 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-2 (211 of 260) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-3 (229 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088632 OK ( 4.03 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104207 OK ( 3.92 sec) H2O-hybrid-pbe0.inp -76.31995335312705 OK ( 4.02 sec) H2O-hybrid-b3lyp.inp -76.37338940401878 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-hybrid-1 (219 of 260) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-2 (230 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.58 sec) farming-2.inp - OK ( 1.61 sec) farming-3.inp - OK ( 0.94 sec) farming-4.inp - OK ( 1.54 sec) farming-5.inp - OK ( 2.16 sec) farming-6.inp - OK ( 0.78 sec) farming-7.inp - OK ( 1.76 sec) farming-8.inp - OK ( 1.78 sec) farming-9.inp - OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FARMING/regtest-1 (220 of 260) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-3-1 (231 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.91 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.80 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-1 (222 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mom-1 (232 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 4.15 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.18 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-all-electron (218 of 260) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-1 (233 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 15.32 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.37 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-epr-2 (215 of 260) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-3 (234 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881054 OK ( 4.68 sec) wfn_ex2.inp -636.12635360967454 OK ( 4.41 sec) wfn_ex3.inp -636.12635356502858 OK ( 5.14 sec) wfn_ex4.inp -636.12635359100284 OK ( 5.43 sec) H2O-4.inp -636.04298707892701 OK ( 7.89 sec) LiH.inp 1.045281E+01 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-3 (214 of 260) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/optimize_input/regtest-1 (235 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 8.08 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 8.06 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 8.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa-qr (217 of 260) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-spin-spin-1 (236 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.71 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.58 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.72 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.50 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.46 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.51 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-9 (223 of 260) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-properties/resp (237 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.42 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.44 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-11 (225 of 260) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-2 (238 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.77 sec) check_ex_14.inp 0.005020140884419 OK ( 0.12 sec) test_ex_14.inp 0.005020140884419 OK ( 0.12 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.13 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.04 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.05 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.04 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-13 (228 of 260) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-1 (239 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 3.11 sec) be.inp -14.49107600944465 OK ( 12.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-as (226 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-field (240 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.16 sec) driver.inp 0.1072347063760515E+03 OK ( 0.66 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.25 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/optimize_input/regtest-1 (235 of 260) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-3 (241 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681655 OK ( 1.06 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 1.07 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231906 OK ( 1.67 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231906 OK ( 1.64 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.70 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.66 sec) o2_ot_refine_3.inp -31.60858514412410 OK ( 0.97 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.88 sec) h2o_ot_precond_1.inp -16.05766867320428 OK ( 0.38 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.35 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.41 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-refine-3 (224 of 260) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-optbas (242 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.51 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.85 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.86 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.86 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-pao-3 (234 of 260) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.85 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.71 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.71 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-1 (233 of 260) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa (243 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-linearscaling (244 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.50 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.42 sec) H2-rtp.inp -0.90223968349591 OK ( 2.29 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.80 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.07 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rtp-1 (227 of 260) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SWARM/regtest-glbopt-1 (245 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.08 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.80 sec) no-gapw-nics.inp 0.165144E+05 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-3 (229 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TAMC/regtest (246 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa H2O-6.inp -17.14603641576940 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-elpa (243 of 260) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS (247 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-field efield.inp - OK ( 0.33 sec) dfield.inp - OK ( 0.22 sec) efield_md.inp 0.374760458659E-02 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-field (240 of 260) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-3 (248 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.94 sec) 2gly_DIIS-NEB.inp -2.62726002520182 OK ( 1.77 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.26 sec) 2gly_DIIS-SD-2.inp -1.06490775790863 OK ( 1.78 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 1.75 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-2 (230 of 260) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lsroks (249 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.53 sec) H-0.inp -0.319258384771667 OK ( 0.20 sec) H2-0.inp -0.993280881213762 OK ( 0.43 sec) H2.inp -0.037305167769230 OK ( 0.30 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SE/regtest-3-1 (239 of 260) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-lrigpw (250 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.92 sec) CH3OH_periodic.inp 2.456029 OK ( 0.87 sec) graphite.inp -1.073313 OK ( 2.44 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.90 sec) graphite_REPEAT.inp 0.006058 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-properties/resp (237 of 260) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-2 (251 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.19 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-3 (241 of 260) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-fftw (252 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.16 sec) w3-filter.inp -51.14051793380915 OK ( 2.21 sec) w3-filter-2.inp -78.30555080270766 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-linearscaling (244 of 260) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.36 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/NEB/regtest-3 (248 of 260) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-quip (253 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 3.47 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 4.57 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 4.87 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572862 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-cdft-3-1 (231 of 260) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-libxc (254 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-plumed2 (255 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096260 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QMMM/QS/regtest-lrigpw (250 of 260) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sto (256 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 1.68 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 1.71 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.81 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 1.63 sec) h2o_pbe_t1.inp -16.96729857609425 OK ( 2.04 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 1.62 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-mom-1 (232 of 260) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.79 sec) ch4-gapw-issc-2.inp 0.1124132863258163E+01 OK ( 2.06 sec) no-gapw-issc-1.inp 0.2411285287360466E+03 OK ( 2.52 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.18 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.78 sec) he-polar-1.inp 0.136258E+02 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-spin-spin-1 (236 of 260) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-quip (253 of 260) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-4 (258 of 260) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-trustr (259 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-lsroks (249 of 260) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nlmo (260 of 260) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/ATOM/regtest-libxc (254 of 260) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/Fist/regtest-plumed2 (255 of 260) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 8.72 sec) he2_bug_disp.inp 0.144732E+03 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nmr-2 (238 of 260) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.55 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.44 sec) LJ10_mincrawl_1.inp -0.28422224E-01 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/SWARM/regtest-glbopt-1 (245 of 260) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/FE/regtest-2 (251 of 260) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271156 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-fftw (252 of 260) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS C.inp -5.33863059845551 OK ( 7.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS (247 of 260) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TAMC/regtest dimer.inp -31.336010790975337 OK ( 9.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/TAMC/regtest (246 of 260) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 2.46 sec) opt-1.inp -.46916008E+03 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-optbas (242 of 260) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sto H2O_t1.inp -75.65968909945626 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-sto (256 of 260) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 3.13 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 3.08 sec) vib-mixed.inp 2160.694012 OK ( 8.66 sec) dip-mixed.inp -17.248506334900561 OK ( 2.04 sec) vib-int-mixed.inp 2284.491113 OK ( 33.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ot-1-vib (216 of 260) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 1.26 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.21 sec) H2O-dft-ls-PROOT3.inp -17.031737715849740 OK ( 0.99 sec) H2O-dft-ls-PROOT4.inp -17.031737702667687 OK ( 1.00 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.96 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.96 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145986 OK ( 0.97 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 0.95 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.97 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152420 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-dm-ls-scf-4 (258 of 260) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586640 OK ( 17.21 sec) Si-nlmos.inp 118.5296581594 OK ( 13.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-nlmo (260 of 260) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578879 OK ( 12.18 sec) FHchain-dogleg.inp -99.282920716902623 OK ( 19.83 sec) water-ionic-md-cauchy.inp -33.942336572891449 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-almo-trustr (259 of 260) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719837 OK ( 10.95 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944648 OK ( 13.42 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944649 OK ( 13.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 260) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043260993248 OK ( 7.32 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043260992218 OK ( 7.38 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957883105 OK ( 6.58 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990805 OK ( 5.40 sec) Cubic_RPA_CH3.inp -7.415769100925289 OK ( 12.68 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037457342415 OK ( 7.20 sec) Cubic_RPA_H2O_trunc.inp -17.160104846593779 OK ( 8.24 sec) RPA_kpoints_H2O.inp -17.384611910788969 OK ( 79.11 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796349 OK ( 75.36 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614969128716 OK ( 36.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/tests/QS/regtest-rpa-cubic-scaling (167 of 260) done in 261.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-02-19_19-55-51 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=142.46, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=58.7349, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=44.4338, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=25.9975, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=17.149, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.93, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3342 Total number of tests 3342 GREPME 0 0 3342 0 3342 X Summary: correct: 3342 / 3342; 32min Status: OK -------------------------------------------------------------------------- Regtest took 1913.00 seconds. -------------------------------------------------------------------------- Wed Feb 19 20:27:43 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-02-19 20:27:44+00:00