StartDate: 2019-02-17 19:03:57+00:00 ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at badbcfe conventions: suppress __FAST_MATH__,... warnings CommitSHA: badbcfe0ef7b714638fa6c2c2828efcb91b0d6a4 CommitTime: 2019-02-17 14:55:47 +0100 CommitAuthor: Tiziano Müller CommitSubject: conventions: suppress __FAST_MATH__,... warnings ========== Updating Toolchain ========== sending incremental file list .gitignore Dockerfile README_FOR_DEVELOPERS.md README_FOR_USERS.md sent 12,239 bytes received 94 bytes 24,666.00 bytes/sec total size is 242,979 speedup is 19.70 MPI is detected and it appears to be MPICH nvcc not found, disabling CUDA by default You have chosen to install GCC, therefore MPI libraries will have to be installed too Compiling with 16 processes. ==================== Installing binutils ==================== binutils-2.31.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Lcov ==================== lcov-94eac0ee870e58630d8052dca1181b0cf802525f is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Valgrind ==================== valgrind-3.14.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing CMake ==================== cmake-3.13.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing GCC ==================== gcc-8.2.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.5.tar.gz: OK Checksum of OpenBLAS-0.3.5.tar.gz Ok OpenBLAS detected LIBCORE = haswell OpenBLAS detected ARCH = x86_64 ==================== Installing MPICH ==================== mpich-3.2.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LAPACK ==================== lapack-3.8.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.8 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBINT ==================== libint-1.1.6 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing libsmm ==================== libsmm is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.10.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.0.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2017.05.003 is already installed, skipping it. Step took 1.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ParMETIS ==================== parmetis-4.0.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing METIS ==================== METIS is installed together with ParMETIS Step took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-5.1.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-0.10.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-cc83ceea5776c40fcb5ab224a25ab04d62175449 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.10.4 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing json_fortran ==================== json-fortran-7.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.sopt Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.popt Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.sopt Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.popt Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 16 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" arch files for coverage versions are named "local_coverage.*" ========== Running Test ========== ========== Compiling CP2K ========== Discovering programs ... make -C /workspace/cp2k/exts/dbcsr \ INCLUDEMAKE=/workspace/cp2k/arch/local.pdbg \ LIBDIR=/workspace/cp2k/lib/local/pdbg/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local/pdbg/exts/dbcsr \ FYPPEXE=/workspace/cp2k/tools/build_utils/fypp Removing stale archives for pdbg ... Resolving dependencies for pdbg ... Removing stale archives ... Resolving dependencies ... Updating archive /workspace/cp2k/lib/local/pdbg/exts/dbcsr/libdbcsr.a ar: creating /workspace/cp2k/lib/local/pdbg/exts/dbcsr/libdbcsr.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kgrid.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kbase.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/pdbg/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2khfxbase.a ar: creating /workspace/cp2k/lib/local/pdbg/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmpiwrap.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kfft.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kfft.a Updating archive /workspace/cp2k/lib/local/pdbg/libdbcsrarnoldi.a ar: creating /workspace/cp2k/lib/local/pdbg/libdbcsrarnoldi.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kminimax.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kcommon.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kcommon.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kinput.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kao.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kao.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kxc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kthermostat.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kthermostat.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kemd.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kemd.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmain.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmain.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kstart.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.2.1/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/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-1.12.1/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs-all -finline-matmul-limit=0 -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 -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sun Feb 17 19:04:10 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-aiida-a9d6c067-p6pjt\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/pdbg/exts/dbcsr' cp2k.F90 mpif90 -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.2.1/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/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-1.12.1/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs-all -finline-matmul-limit=0 -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 -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sun Feb 17 19:04:10 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-aiida-a9d6c067-p6pjt\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.2.1/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-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/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/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/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/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -L/workspace/cp2k/lib/local/pdbg -o /workspace/cp2k/exe/local/cp2k.pdbg cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kgrid -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/workspace/cp2k/lib/local/pdbg/exts/dbcsr -ldbcsr -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3 -lmpi -lmpicxx -llapack -lblas -lstdc++ ========== Installing CP2K ========== ========== Installing AiiDA-CP2K plugin ========== Cloning into 'aiida-cp2k'... Processing ./aiida-cp2k Requirement already satisfied: aiida in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==0.9) Requirement already satisfied: ase in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==0.9) Requirement already satisfied: aiida-codtools>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from aiida->aiida-cp2k==0.9) Requirement already satisfied: aiida-nwchem>=1.0.2 in /usr/local/lib/python2.7/dist-packages (from aiida->aiida-cp2k==0.9) Requirement already satisfied: aiida-core==0.12.2 in /usr/local/lib/python2.7/dist-packages (from aiida->aiida-cp2k==0.9) Requirement already satisfied: aiida-ase>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from aiida->aiida-cp2k==0.9) Requirement already satisfied: aiida-quantumespresso>=2.0.1 in /usr/local/lib/python2.7/dist-packages (from aiida->aiida-cp2k==0.9) Requirement already satisfied: scipy in /usr/local/lib/python2.7/dist-packages (from ase->aiida-cp2k==0.9) Requirement already satisfied: numpy in /usr/local/lib/python2.7/dist-packages (from ase->aiida-cp2k==0.9) Requirement already satisfied: flask in /usr/local/lib/python2.7/dist-packages (from ase->aiida-cp2k==0.9) Requirement already satisfied: matplotlib in /usr/local/lib/python2.7/dist-packages (from ase->aiida-cp2k==0.9) Requirement already satisfied: psutil==5.4.5 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: singledispatch>=3.4.0.3; python_version < "3" in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: voluptuous==0.11.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: tabulate==0.8.2 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: anyjson==0.3.3 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: chainmap; python_version < "3" in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: ecdsa==0.13 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: meld3==1.0.2 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: SQLAlchemy==1.0.19 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: validate-email==1.3 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: reentry==1.2.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: six==1.11.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: django==1.7.11 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: click==6.7 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: tzlocal==1.5.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: plumpy==0.7.12 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pathlib2==2.3.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pytz==2018.4 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: amqp==1.4.9 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: billiard==3.3.0.23 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: ujson==1.35 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: ipython<6.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: python-mimeparse==1.6.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: portalocker==1.1.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: celery==3.1.25 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: alembic==0.9.9 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: PyYAML==3.12 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: passlib==1.7.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: paramiko==2.4.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: aldjemy==0.8.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: uritools==2.1.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: django-extensions==1.5.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: psycopg2-binary==2.7.4 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: ete3==3.1.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: enum34==1.1.6 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: python-dateutil==2.7.2 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: click-plugins==1.0.3 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: future==0.16.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: click-spinner==0.1.7 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: SQLAlchemy-Utils==0.33.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: Werkzeug>=0.14 in /usr/local/lib/python2.7/dist-packages (from flask->ase->aiida-cp2k==0.9) Requirement already satisfied: Jinja2>=2.10 in /usr/local/lib/python2.7/dist-packages (from flask->ase->aiida-cp2k==0.9) Requirement already satisfied: itsdangerous>=0.24 in /usr/local/lib/python2.7/dist-packages (from flask->ase->aiida-cp2k==0.9) Requirement already satisfied: cycler>=0.10 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==0.9) Requirement already satisfied: backports.functools-lru-cache in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==0.9) Requirement already satisfied: subprocess32 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==0.9) Requirement already satisfied: kiwisolver>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==0.9) Requirement already satisfied: pyparsing!=2.0.4,!=2.1.2,!=2.1.6,>=2.0.1 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase->aiida-cp2k==0.9) Requirement already satisfied: py in /usr/local/lib/python2.7/dist-packages (from reentry==1.2.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: setuptools>=18.5 in /usr/lib/python2.7/dist-packages (from reentry==1.2.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: frozendict in /usr/local/lib/python2.7/dist-packages (from plumpy==0.7.12->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: futures; python_version < "3.2" in /usr/local/lib/python2.7/dist-packages (from plumpy==0.7.12->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: scandir; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from pathlib2==2.3.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: simplegeneric>0.8 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pickleshare in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: backports.shutil-get-terminal-size; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pexpect; sys_platform != "win32" in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: traitlets>=4.2 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pygments in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: decorator in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: prompt-toolkit<2.0.0,>=1.0.4 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: kombu<3.1,>=3.0.37 in /usr/local/lib/python2.7/dist-packages (from celery==3.1.25->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: python-editor>=0.3 in /usr/local/lib/python2.7/dist-packages (from alembic==0.9.9->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: Mako in /usr/local/lib/python2.7/dist-packages (from alembic==0.9.9->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: cryptography>=1.5 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.1->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pynacl>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.1->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pyasn1>=0.1.7 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.1->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: bcrypt>=3.1.3 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.4.1->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: ipaddress; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from uritools==2.1.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: MarkupSafe>=0.23 in /usr/local/lib/python2.7/dist-packages (from Jinja2>=2.10->flask->ase->aiida-cp2k==0.9) Requirement already satisfied: ptyprocess>=0.5 in /usr/local/lib/python2.7/dist-packages (from pexpect; sys_platform != "win32"->ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: ipython-genutils in /usr/local/lib/python2.7/dist-packages (from traitlets>=4.2->ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: wcwidth in /usr/local/lib/python2.7/dist-packages (from prompt-toolkit<2.0.0,>=1.0.4->ipython<6.0->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: asn1crypto>=0.21.0 in /usr/local/lib/python2.7/dist-packages (from cryptography>=1.5->paramiko==2.4.1->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: cffi!=1.11.3,>=1.8 in /usr/local/lib/python2.7/dist-packages (from cryptography>=1.5->paramiko==2.4.1->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Requirement already satisfied: pycparser in /usr/local/lib/python2.7/dist-packages (from cffi!=1.11.3,>=1.8->cryptography>=1.5->paramiko==2.4.1->aiida-core==0.12.2->aiida->aiida-cp2k==0.9) Building wheels for collected packages: aiida-cp2k Running setup.py bdist_wheel for aiida-cp2k: started Running setup.py bdist_wheel for aiida-cp2k: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/11/e5/fd/978265bfb4d2d49f094507d7db0d16373283877dc99e63dadb Successfully built aiida-cp2k Installing collected packages: aiida-cp2k Successfully installed aiida-cp2k-0.9 ========== Configuring AiiDA ========== + reentry scan + ln -s usr.bin.python /home/ubuntu/.config/reentry/data/usr.bin.python2 + sudo service postgresql start * Starting PostgreSQL 10 database server ...done. + sudo -u postgres psql -d template1 -c 'CREATE USER aiida WITH PASSWORD '\''aiida_db_passwd'\'';' CREATE ROLE + sudo -u postgres psql -d template1 -c 'CREATE DATABASE aiidadb OWNER aiida;' CREATE DATABASE + sudo -u postgres psql -d template1 -c 'GRANT ALL PRIVILEGES ON DATABASE aiidadb to aiida;' GRANT + verdi setup --non-interactive --email aiida@localhost --first-name Some --last-name Body --institution XYZ --backend django --db_user aiida --db_pass aiida_db_passwd --db_name aiidadb --db_host localhost --db_port 5432 --repo /home/ubuntu/aiida_repository default Executing now a migrate command... ...for Django backend Operations to perform: Apply all migrations: contenttypes, db, sites, auth, sessions Running migrations: Applying contenttypes.0001_initial... OK Applying auth.0001_initial... OK Applying db.0001_initial... OK Applying db.0002_db_state_change... OK Applying db.0003_add_link_type... OK Applying db.0004_add_daemon_and_uuid_indices... OK Applying db.0005_add_cmtime_indices... OK Applying db.0006_delete_dbpath... OK Applying db.0007_update_linktypes... OK Applying db.0008_code_hidden_to_extra... OK Applying sessions.0001_initial... OK Applying sites.0001_initial... OK Database was created successfully Loading new environment... Installing default AiiDA user... Starting user configuration for aiida@localhost... You set up AiiDA using the default Daemon email (aiida@localhost), therefore no further user configuration will be asked. Setup finished. + verdi profile setdefault verdi default + verdi profile setdefault daemon default + verdi devel setproperty logging.celery_loglevel DEBUG + verdi devel setproperty logging.aiida_loglevel DEBUG + cat + mkdir -p /home/ubuntu/aiida_run + cat /tmp/setup_computer.txt + verdi computer setup At any prompt, type ? to get some help. --------------------------------------- => Computer name: Creating new computer with name 'localhost' => Fully-qualified hostname: => Description: => Enabled: => Transport type: => Scheduler type: => shebang line at the beginning of the submission script: => AiiDA work directory: => mpirun command: => Default number of CPUs per machine: => Text to prepend to each command execution: # This is a multiline input, press CTRL+D on a # empty line when you finish # ------------------------------------------ # End of old input. You can keep adding # lines, or press CTRL+D to store this value # ------------------------------------------ => Text to append to each command execution: # This is a multiline input, press CTRL+D on a # empty line when you finish # ------------------------------------------ # End of old input. You can keep adding # lines, or press CTRL+D to store this value # ------------------------------------------ Computer 'localhost' successfully stored in DB. pk: 1, uuid: 6daa9aa0-f3b9-417a-8b3f-acf0f2a68bd3 Note: before using it with AiiDA, configure it using the command verdi computer configure localhost (Note: machine_dependent transport parameters cannot be set via the command-line interface at the moment) + verdi computer configure localhost Configuring computer 'localhost' for the AiiDA user 'aiida@localhost' Computer localhost has transport of type local There are no special keys to be configured. Configuration completed. + verdi computer test localhost Testing computer 'localhost' for user aiida@localhost... > Testing connection... > Getting job list... `-> OK, 5 jobs found in the queue. > Creating a temporary file in the work directory... `-> Getting the remote user name... [remote username: ubuntu] [Checking/creating work directory: /home/ubuntu/aiida_run] `-> Creating the file tmpk0R9TW... `-> Checking if the file has been created... [OK] `-> Retrieving the file and checking its content... [Retrieved] [Content OK] `-> Removing the file... [Deleted successfully] Test completed (all 3 tests succeeded) + cat + cat /tmp/setup_code.txt + verdi code setup At any prompt, type ? to get some help. --------------------------------------- => Label: => Description: => Local: => Default input plugin: => Remote computer name: => Remote absolute path: => Text to prepend to each command execution FOR INSTANCE, MODULES TO BE LOADED FOR THIS CODE: # This is a multiline input, press CTRL+D on a # empty line when you finish # ------------------------------------------ # End of old input. You can keep adding # lines, or press CTRL+D to store this value # ------------------------------------------ => Text to append to each command execution: # This is a multiline input, press CTRL+D on a # empty line when you finish # ------------------------------------------ # End of old input. You can keep adding # lines, or press CTRL+D to store this value # ------------------------------------------ Code 'cp2k' successfully stored in DB. pk: 1, uuid: 7d76dca4-493f-43c0-8c33-3f109220eb6e + echo 'eval "$(verdi completioncommand)"' + sudo service postgresql stop * Stopping PostgreSQL 10 database server ...done. ========== Running AiiDA-CP2K Tests ========== + flake8 ../ + ./test_version.py + sudo service postgresql start * Starting PostgreSQL 10 database server ...done. + verdi daemon start Clearing all locks ... Starting AiiDA Daemon (log file: /home/ubuntu/.aiida/daemon/log/celery.log)... Re-initializing workflow stepper stop timestamp Daemon started + ./test_mm.py cp2k@localhost Testing CP2K ENERGY on H2O (MM) ... submitted calculation: PK=6 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0101161003 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: (Never) PK Creation State Sched. state Computer Type ---- ---------- -------- -------------- ---------- ------ 6 10s ago TOSUBMIT localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.7177419662 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: (Never) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 6 21s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.4007999897 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:01s ago (at 19:05:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- -------- -------------- ---------- ------ 6 32s ago COMPUTED DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 42.1149280071 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:12s ago (at 19:05:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: FINISHED OK, energy has the expected value OK, callgraph file was retrived + ./test_dft.py cp2k@localhost Testing CP2K ENERGY on H2O (DFT)... submitted calculation: PK=12 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0101139545 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:23s ago (at 19:05:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 12 10s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.7221210003 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:04s ago (at 19:05:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- -------- -------------- ---------- ------ 12 21s ago COMPUTED DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.5135259628 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:14s ago (at 19:05:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: FINISHED OK, energy has the expected value + ./test_geopt.py cp2k@localhost Testing CP2K GEO_OPT on H2 (DFT)... submitted calculation: PK=18 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0101180077 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:26s ago (at 19:05:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 18 10s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.6787641048 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:07s ago (at 19:06:16 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- -------- -------------- ---------- ------ 18 21s ago COMPUTED DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.4430999756 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:18s ago (at 19:06:16 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: FINISHED OK, energy has the expected value OK, H-H distance has the expected value + ./test_no_struct.py cp2k@localhost Testing CP2K ENERGY on H2 (DFT) without StructureData... submitted calculation: PK=24 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0101261139 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:29s ago (at 19:06:16 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 24 10s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.7637960911 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:10s ago (at 19:06:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ---------- -------------- ---------- ------ 24 21s ago RETRIEVING DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.4049119949 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:20s ago (at 19:06:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: FINISHED OK, energy has the expected value + ./test_restart.py cp2k@localhost Testing CP2K restart... submitted calculation 1: PK=30 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0101139545 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:02s ago (at 19:07:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 30 10s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.8110339642 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:12s ago (at 19:07:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 30 21s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.5494859219 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:23s ago (at 19:07:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 30 32s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 42.2842719555 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:04s ago (at 19:07:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- -------- -------------- ---------- ------ 30 42s ago COMPUTED DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 52.9747469425 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:15s ago (at 19:07:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: FINISHED OK, walltime exceeded as expected submitted calculation 2: PK=37 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0101611614 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:26s ago (at 19:07:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 37 10s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.7803599834 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:06s ago (at 19:08:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- -------- -------------- ---------- ------ 37 21s ago COMPUTED DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.5204861164 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:17s ago (at 19:08:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: FINISHED + ./test_failure.py cp2k@localhost Testing CP2K failure... submitted calculation: PK=43 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0100901127 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:28s ago (at 19:08:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 43 10s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.8324179649 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:10s ago (at 19:08:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ---------- -------------- ---------- ------ 43 21s ago RETRIEVING DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.511384964 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:20s ago (at 19:08:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: PARSINGFAILED CP2K failure correctly recognized + ./test_precision.py cp2k@localhost Testing structure roundtrip precision ase->aiida->cp2k->aiida->ase... submitted calculation: PK=48 Waiting for end of execution... ############################################################################## ####### TIME ELAPSED: 10.0101268291 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:02s ago (at 19:09:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 48 10s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 20.750743866 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:12s ago (at 19:09:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 48 21s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 31.4630789757 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:23s ago (at 19:09:17 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------------- -------------- ---------- ------ 48 32s ago WITHSCHEDULER localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 42.2108609676 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:04s ago (at 19:09:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- -------- -------------- ---------- ------ 48 42s ago COMPUTED DONE localhost cp2k Total results: 1 ############################################################################## ####### TIME ELAPSED: 52.9288918972 s ############################################################################## Output of 'verdi calculation list': # Last daemon state_updater check: 0h:00m:15s ago (at 19:09:47 on 2019-02-17) PK Creation State Sched. state Computer Type ---- ---------- ------- -------------- ---------- ------ Total results: 0 Calculation terminated its execution. Calculation finished with state: FINISHED OK, zeros in structure were preserved exactly OK, structure preserved with 1.0e-10 Angstrom precision OK, cell preserved with 1.0e-10 Angstrom precision + echo 'All tests have passed :-)' All tests have passed :-) Summary: aiida-cp2k commit 45d2ae4 works fine. Status: OK EndDate: 2019-02-17 19:10:02+00:00