StartDate: 2019-03-29 22:55:23+00:00 ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at b0841a2 Docker: Fix Ubuntu toolchain CommitSHA: b0841a25ea27daf0fc57f828217c8a03079ec7c8 CommitTime: 2019-03-29 22:55:45 +0100 CommitAuthor: Ole Schütt CommitSubject: Docker: Fix Ubuntu toolchain ========== Updating Toolchain ========== sending incremental file list .gitignore Dockerfile README_FOR_DEVELOPERS.md README_FOR_USERS.md sent 12,230 bytes received 94 bytes 24,648.00 bytes/sec total size is 244,111 speedup is 19.81 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 32 processes. ==================== 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. ==================== Finding CMake from system paths ==================== path to cmake is /usr/bin/cmake Step took 0.00 seconds. ==================== Installing GCC ==================== gcc-8.3.0 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-3.3 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-4.3.4 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 0.00 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 1.00 seconds. ==================== Installing gsl ==================== gsl-2.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.2 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 libvdwxc ==================== libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-6.1.2 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 32 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.psmp \ LIBDIR=/workspace/cp2k/lib/local/psmp/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local/psmp/exts/dbcsr \ FYPPEXE=/workspace/cp2k/tools/build_utils/fypp Removing stale archives for psmp ... Resolving dependencies for psmp ... Removing stale archives ... Resolving dependencies ... Updating archive /workspace/cp2k/lib/local/psmp/exts/dbcsr/libdbcsr.a ar: creating /workspace/cp2k/lib/local/psmp/exts/dbcsr/libdbcsr.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/cp2k_info.F cp2k_info.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"cp2k_info.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' cp2k_info.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/psmp/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kbase.a ar: creating /workspace/cp2k/lib/local/psmp/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2khfxbase.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kfft.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kfft.a Updating archive /workspace/cp2k/lib/local/psmp/libdbcsrarnoldi.a ar: creating /workspace/cp2k/lib/local/psmp/libdbcsrarnoldi.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kminimax.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kcommon.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kcommon.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kao.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kao.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2ksubsys.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kxc.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/header.F header.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/topology_pdb.F topology_pdb.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/motion_utils.F motion_utils.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/basis_set_output.F basis_set_output.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"header.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' header.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"basis_set_output.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' basis_set_output.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"motion_utils.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' motion_utils.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"topology_pdb.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' topology_pdb.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/environment.F environment.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"environment.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' environment.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kthermostat.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kthermostat.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/bsse.F bsse.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kemd.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kemd.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/f77_interface.F f77_interface.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"bsse.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' bsse.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"f77_interface.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' f77_interface.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/optimize_input.F optimize_input.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/motion/input_cp2k_restarts.F input_cp2k_restarts.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2ktmc.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"optimize_input.F\"" -I'/workspace/cp2k/src/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' optimize_input.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"motion/input_cp2k_restarts.F\"" -I'/workspace/cp2k/src/motion/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' input_cp2k_restarts.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmain.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmain.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/motion/neb_io.F neb_io.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmc.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmc.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"motion/neb_io.F\"" -I'/workspace/cp2k/src/motion/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' neb_io.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k_runs.F cp2k_runs.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmotion.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k_runs.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' cp2k_runs.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/libcp2k.F libcp2k.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' cp2k.F90 mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/libcp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' libcp2k.F90 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kstart.a mpif90 -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-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-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -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__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Mar 29 22:55:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-manual-abf224d5-dhjnl\"" -D__COMPILE_REVISION="\"git:b0841a2\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/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-4.3.4/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-1.10.0/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-1.12.2/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-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/lib' -L'/opt/cp2k-toolchain/install/sirius-6.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.1.2/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/psmp -o /workspace/cp2k/exe/local/cp2k.psmp 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/psmp/exts/dbcsr -ldbcsr -ljsonfortran -lsirius_f -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -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 -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas_omp -lstdc++ ========== Generating Manual ========== CP2K version 7.0 (Development Version) Source code revision git:b0841a2 cp2kflags: omp libint fftw3 libxc pexsi elpa=201705 elpa_qr parallel mpi3 scalapack quip smm_dnn smm xsmm libderiv_max_am1=5 libint_max_am=6 spglib json sirius *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** Summary: Manual generation works fine. Status: OK EndDate: 2019-03-29 22:56:12+00:00