StartDate: 2018-10-05 19:03:49+00:00 CommitSHA: a590ea13b68bdbd321a2a94d3ee15a53f8dd01c9 CommitTime: 2018-10-05 18:03:35 +0200 CommitAuthor: Matthias Krack CommitSubject: Perform normal copy on AFS ========== Copying Changed Files ========== sending incremental file list arch/Linux-x86-64-gfortran-regtest.pdbg arch/Linux-x86-64-gfortran-regtest.psmp arch/Linux-x86-64-gfortran-regtest.sdbg arch/Linux-x86-64-gfortran-regtest.ssmp src/force_env_methods.F src/input_cp2k_dft.F src/optimize_embedding_potential.F skipping non-regular file "tools/docker/test_coverage-pdbg" skipping non-regular file "tools/docker/test_coverage-sdbg" skipping non-regular file "tools/docker/test_farming" skipping non-regular file "tools/docker/test_minimal" skipping non-regular file "tools/docker/test_pdbg" skipping non-regular file "tools/docker/test_popt" skipping non-regular file "tools/docker/test_psmp" skipping non-regular file "tools/docker/test_sdbg" skipping non-regular file "tools/docker/test_sopt" skipping non-regular file "tools/docker/test_ssmp" skipping non-regular file "tools/docker/test_valgrind-pdbg" skipping non-regular file "tools/docker/test_valgrind-sdbg" tools/regtesting/do_regtest sent 1,058,212 bytes received 1,337 bytes 706,366.00 bytes/sec total size is 193,744,886 speedup is 182.86 sending incremental file list .dockerignore Dockerfile README_FOR_DEVELOPERS README_FOR_USERS install_cp2k_toolchain.sh sent 56,134 bytes received 112 bytes 112,492.00 bytes/sec total size is 199,553 speedup is 3.55 ========== Updating Toolchain ========== WARNING: (./install_cp2k_toolchain.sh, line 298) No MPI installation detected on you system. Ignore this message if you are using Cray Linux Environment 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 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-3.12.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing CMake ==================== cmake-3.11.2 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-0.2.20.tar.gz: OK Checksum of OpenBLAS-0.2.20.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-0.2.20 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.7 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-4.0.3 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-1.9.0 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-2017.05.002 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 1.00 seconds. ==================== Installing QUIP ==================== quip_dist-cc83ceea5776c40fcb5ab224a25ab04d62175449 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.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.pdbg 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.*" ========== Compiling CP2K ========== Discovering programs ... Removing stale archives for sopt ... Resolving dependencies for sopt ... /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/cp2k_info.F cp2k_info.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kgrid.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2khfxbase.a Updating archive /opt/cp2k-master/lib/local/sopt/libmicsmm.a Updating archive /opt/cp2k-master/lib/local/sopt/libclsmm.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kacc.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kaccmic.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kaccopencl.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kmpiwrap.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kbase.a /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"cp2k_info.F\"" -I'/opt/cp2k-master/src/' cp2k_info.F90 ar: creating /opt/cp2k-master/lib/local/sopt/libcp2khfxbase.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kgrid.a ar: ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kaccopencl.acreating /opt/cp2k-master/lib/local/sopt/libcp2kacc.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kaccmic.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kmpiwrap.a ar: creating /opt/cp2k-master/lib/local/sopt/libmicsmm.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kbase.a ar: creating /opt/cp2k-master/lib/local/sopt/libclsmm.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kminimax.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kfft.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrdata.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kminimax.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kfft.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrdata.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrbase.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrbase.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrbdist.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kcommon.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrbdist.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kcommon.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2keri_mme.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kfm.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2keri_mme.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kfm.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kinput.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kshg_int.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrbblock.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kshg_int.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kinput.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrbblock.a /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/topology_pdb.F topology_pdb.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/header.F header.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kao.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kao.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2ksubsys.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kpw.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrops.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2ksubsys.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kpw.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrops.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kxc.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kxc.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrmm.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrmm.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsr.a /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"topology_pdb.F\"" -I'/opt/cp2k-master/src/' topology_pdb.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"header.F\"" -I'/opt/cp2k-master/src/' header.F90 ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsr.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrx.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrx.a Updating archive /opt/cp2k-master/lib/local/sopt/libdbcsrarnoldi.a ar: creating /opt/cp2k-master/lib/local/sopt/libdbcsrarnoldi.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kdbcsr_tensor.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kdbcsr_tensor.a /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/input_cp2k_dft.F input_cp2k_dft.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"input_cp2k_dft.F\"" -I'/opt/cp2k-master/src/' input_cp2k_dft.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/basis_set_output.F basis_set_output.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"basis_set_output.F\"" -I'/opt/cp2k-master/src/' basis_set_output.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/optimize_embedding_potential.F optimize_embedding_potential.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion_utils.F motion_utils.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/environment.F environment.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion_utils.F\"" -I'/opt/cp2k-master/src/' motion_utils.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"optimize_embedding_potential.F\"" -I'/opt/cp2k-master/src/' optimize_embedding_potential.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"environment.F\"" -I'/opt/cp2k-master/src/' environment.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kthermostat.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kthermostat.a /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/qs_energy_init.F qs_energy_init.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"qs_energy_init.F\"" -I'/opt/cp2k-master/src/' qs_energy_init.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/qs_gamma2kp.F qs_gamma2kp.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/optbas_fenv_manipulation.F optbas_fenv_manipulation.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"qs_gamma2kp.F\"" -I'/opt/cp2k-master/src/' qs_gamma2kp.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"optbas_fenv_manipulation.F\"" -I'/opt/cp2k-master/src/' optbas_fenv_manipulation.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/emd/rt_propagation_methods.F rt_propagation_methods.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/qs_energy.F qs_energy.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"emd/rt_propagation_methods.F\"" -I'/opt/cp2k-master/src/emd/' rt_propagation_methods.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"qs_energy.F\"" -I'/opt/cp2k-master/src/' qs_energy.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/bsse.F bsse.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/negf_env_types.F negf_env_types.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/force_env_methods.F force_env_methods.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"bsse.F\"" -I'/opt/cp2k-master/src/' bsse.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"negf_env_types.F\"" -I'/opt/cp2k-master/src/' negf_env_types.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"force_env_methods.F\"" -I'/opt/cp2k-master/src/' force_env_methods.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kemd.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kemd.a /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/fist_main.F fist_main.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/cp2k_debug.F cp2k_debug.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/ipi_driver.F ipi_driver.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/mc/mc_coordinates.F mc_coordinates.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"ipi_driver.F\"" -I'/opt/cp2k-master/src/' ipi_driver.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"fist_main.F\"" -I'/opt/cp2k-master/src/' fist_main.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"cp2k_debug.F\"" -I'/opt/cp2k-master/src/' cp2k_debug.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/mc/mc_coordinates.F\"" -I'/opt/cp2k-master/src/motion/mc/' mc_coordinates.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/f77_interface.F f77_interface.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"f77_interface.F\"" -I'/opt/cp2k-master/src/' f77_interface.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/optimize_input.F optimize_input.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/input_cp2k_restarts.F input_cp2k_restarts.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/mc/mc_ge_moves.F mc_ge_moves.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2ktmc.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2ktmc.a /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"optimize_input.F\"" -I'/opt/cp2k-master/src/' optimize_input.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/mc/mc_ge_moves.F\"" -I'/opt/cp2k-master/src/motion/mc/' mc_ge_moves.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/input_cp2k_restarts.F\"" -I'/opt/cp2k-master/src/motion/' input_cp2k_restarts.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kmain.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kmain.a /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/rt_propagation.F rt_propagation.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/neb_io.F neb_io.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/dimer_methods.F dimer_methods.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/md_vel_utils.F md_vel_utils.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/integrator.F integrator.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/rt_propagation.F\"" -I'/opt/cp2k-master/src/motion/' rt_propagation.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/neb_io.F\"" -I'/opt/cp2k-master/src/motion/' neb_io.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/dimer_methods.F\"" -I'/opt/cp2k-master/src/motion/' dimer_methods.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/md_vel_utils.F\"" -I'/opt/cp2k-master/src/motion/' md_vel_utils.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/integrator.F\"" -I'/opt/cp2k-master/src/motion/' integrator.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/md_run.F md_run.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/md_run.F\"" -I'/opt/cp2k-master/src/motion/' md_run.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/mc/mc_moves.F mc_moves.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/mc/tamc_run.F tamc_run.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/neb_utils.F neb_utils.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/gopt_f77_methods.F gopt_f77_methods.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/gopt_f77_methods.F\"" -I'/opt/cp2k-master/src/motion/' gopt_f77_methods.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/neb_utils.F\"" -I'/opt/cp2k-master/src/motion/' neb_utils.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/mc/mc_moves.F\"" -I'/opt/cp2k-master/src/motion/mc/' mc_moves.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/mc/tamc_run.F\"" -I'/opt/cp2k-master/src/motion/mc/' tamc_run.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kswarm.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kswarm.a Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kmotion.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kmotion.a /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/motion/mc/mc_ensembles.F mc_ensembles.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"motion/mc/mc_ensembles.F\"" -I'/opt/cp2k-master/src/motion/mc/' mc_ensembles.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/start/cp2k_runs.F cp2k_runs.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kmc.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kmc.a /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"start/cp2k_runs.F\"" -I'/opt/cp2k-master/src/start/' cp2k_runs.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/start/cp2k.F cp2k.F90 /opt/cp2k-master/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k-master/src/start/libcp2k.F libcp2k.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/opt/cp2k-master/src/start/' cp2k.F90 /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -D__SHORT_FILE__="\"start/libcp2k.F\"" -I'/opt/cp2k-master/src/start/' libcp2k.F90 Updating archive /opt/cp2k-master/lib/local/sopt/libcp2kstart.a ar: creating /opt/cp2k-master/lib/local/sopt/libcp2kstart.a /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gfortran -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -I'/opt/cp2k-toolchain/install/openblas-0.2.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.7/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.0.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.9.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -ffree-form -std=f2003 -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__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Fri Oct 5 19:04:02 UTC 2018\"" -D__COMPILE_HOST="\"manual-5f908fec-3b48-407f-85f5-15352a63a1ba-fj2gk\"" -D__COMPILE_REVISION="\"git:a590ea1\"" -D__DATA_DIR="\"/opt/cp2k-master/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.2.20/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.2.20/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.7/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-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.0.3/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.9.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.9.0/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L/opt/cp2k-master/lib/local/sopt -o /opt/cp2k-master/exe/local/cp2k.sopt 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 -lcp2kdbcsr_tensor -ldbcsr -ldbcsrmm -ldbcsrops -ldbcsrbblock -ldbcsrbdist -ldbcsrbase -ldbcsrdata -lmicsmm -lclsmm -lcp2kacc -lcp2kaccmic -lcp2kaccopencl -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3 -lopenblas -lstdc++ ========== Generating Manual ========== CP2K version 7.0 (Development Version) SVN source code revision git:a590ea1 cp2kflags: libint fftw3 libxc quip smm_dnn smm xsmm libderiv_max_am1=5 libint_max_am=6 Summary: Manual generation works fine. Status: OK EndDate: 2018-10-05 19:05:21+00:00