Compiling CP2K6.1 with the minimal packages

JULITA INCA CHIROQUE

unread,

May 25, 2019, 3:18:56 PM5/25/19

to cp...@googlegroups.com

Hello,

I was able to install cp2k6.1 with these options:

./install_cp2k_toolchain.sh -j 72 --enable-cuda=no --with-scalapack --with-libxsmm=no --with-reflapack=no --with-libint=no --with-libxc=no --with-openblas=no

Then, I executed the commands:

cp /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/arch/*  arch/

source /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/setup

cd makefiles/

However, the installation look into another $HOME path, even though I set in source my cp2k path installation:

jinca@eslogin005:/home2/y07/y07/cse/xalt/0.6.0/bin> source /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/setup

jinca@eslogin005:/home2/y07/y07/cse/xalt/0.6.0/bin> cd /work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles/

jinca@eslogin005:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles> make -j 72 ARCH=local VERSION="popt"

Discovering programs ...

Removing stale archives for popt ...

Resolving dependencies for popt ...

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/acc/acc_stream.F acc_stream.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/dbcsr/dist/dbcsr_min_heap.F dbcsr_min_heap.F90

Updating archive /work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmpiwrap.a

ar: creating /work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmpiwrap.a

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/erf_fn.F erf_fn.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/spherical_harmonics.F spherical_harmonics.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/cp_iter_types.F cp_iter_types.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/list_callstackentry.F list_callstackentry.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/list_routinestat.F list_routinestat.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"dbcsr/dist/dbcsr_min_heap.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/dbcsr/dist/' dbcsr_min_heap.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/dict.F dict.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"acc/acc_stream.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/acc/' acc_stream.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/cuda_profiling.F cuda_profiling.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/lebedev.F lebedev.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/mathlib.F mathlib.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/structure_factor_types.F structure_factor_types.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/cp_para_env.F cp_para_env.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/string_table.F string_table.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/parallel_rng_types.F parallel_rng_types.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/gamma.F gamma.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/powell.F powell.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/xml_parser.F xml_parser.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/splines.F splines.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/eigenvalueproblems.F eigenvalueproblems.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/whittaker.F whittaker.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/linear_systems.F linear_systems.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/periodic_table.F periodic_table.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/metadyn_tools/graph_utils.F graph_utils.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/cp_parser_inpp_types.F cp_parser_inpp_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/erf_fn.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' erf_fn.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/cp_parser_status_types.F cp_parser_status_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/cp_iter_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' cp_iter_types.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/mixed_energy_types.F mixed_energy_types.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/shell_potential_types.F shell_potential_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/cuda_profiling.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' cuda_profiling.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/damping_dipole_types.F damping_dipole_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/spherical_harmonics.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' spherical_harmonics.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/atprop_types.F atprop_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/mathlib.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' mathlib.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/string_table.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' string_table.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/force_field_kind_types.F force_field_kind_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/structure_factor_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' structure_factor_types.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/pw_grid_types.F pw_grid_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/list_callstackentry.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' list_callstackentry.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/lebedev.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' lebedev.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/cp_para_env.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' cp_para_env.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/mltfftsg_tools.F mltfftsg_tools.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/parallel_rng_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' parallel_rng_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/gamma.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' gamma.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/fftw3_lib.F fftw3_lib.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/dict.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' dict.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/powell.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' powell.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/xml_parser.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' xml_parser.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/splines.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' splines.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/eigenvalueproblems.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' eigenvalueproblems.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/whittaker.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' whittaker.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"metadyn_tools/graph_utils.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/metadyn_tools/' graph_utils.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/linear_systems.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' linear_systems.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/periodic_table.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' periodic_table.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"input/cp_parser_inpp_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/' cp_parser_inpp_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"subsys/shell_potential_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/' shell_potential_types.F90

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/fm/cp_blacs_calls.F cp_blacs_calls.F90

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

Warning:

Unable to determine ld version.

Default linker script will be used.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

Error: Problem invoking pkg-config.

Warning:

Unable to determine ld version.

Warning:

Unable to determine ld version.

Default linker script will be used.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

Warning:

Unable to determine ld version.

Default linker script will be used.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

Error: Problem invoking pkg-config.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

Warning:

Unable to determine ld version.

Default linker script will be used.

Warning:

Unable to determine ld version.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

Default linker script will be used.

Error: Problem invoking pkg-config.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 44: /xalt_helper_functions.sh: No such file or directory

Error: Problem invoking pkg-config.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 44: /xalt_helper_functions.sh: No such file or directory

Failed to fork - Resource temporarily unavailable

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 48: request_tracing: command not found

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 55: find_real_command: command not found

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 60: find_working_python: command not found

Warning:

Unable to determine ld version.

Default linker script will be used.

Warning:

Unable to determine ld version.

Default linker script will be used.

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"input/cp_parser_status_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/' cp_parser_status_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"mixed_energy_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/' mixed_energy_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"subsys/damping_dipole_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/' damping_dipole_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"subsys/atprop_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/' atprop_types.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"subsys/force_field_kind_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/' force_field_kind_types.F90

make[3]: *** [structure_factor_types.o] Error 1

make[3]: *** Waiting for unfinished jobs....

make[3]: *** [splines.o] Error 1

make[3]: *** [whittaker.o] Error 1

make[3]: *** [cp_parser_inpp_types.o] Error 1

make[3]: *** [shell_potential_types.o] Error 1

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"pw/pw_grid_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/' pw_grid_types.F90

Warning:

Unable to determine ld version.

Default linker script will be used.

/opt/gcc/7.2.0/bin/gfortran: fork: Resource temporarily unavailable

Error: Problem invoking pkg-config.

make[3]: *** [atprop_types.o] Error 1

make[3]: *** [list_callstackentry.o] Error 128

/opt/gcc/7.2.0/bin/gfortran: fork: Resource temporarily unavailable

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

/opt/gcc/7.2.0/bin/gfortran: fork: Resource temporarily unavailable

Warning:

Unable to determine ld version.

Default linker script will be used.

make[3]: *** [parallel_rng_types.o] Error 128

make[3]: *** [dict.o] Error 128

/home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable

Error: Problem invoking pkg-config.

make[3]: *** [periodic_table.o] Error 1

/usr/bin/dirname: missing operand

Try `/usr/bin/dirname --help' for more information.

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 44: /xalt_helper_functions.sh: No such file or directory

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 48: request_tracing: command not found

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"pw/fft/fftw3_lib.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/' fftw3_lib.F90

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 55: find_real_command: command not found

/home/y07/y07/cse/xalt/0.6.0/bin/ld: line 60: find_working_python: command not found

Warning:

Unable to determine ld version.

Default linker script will be used.

/home2/y07/y07/cse/xalt/0.6.0/bin/xalt_helper_functions.sh: fork: Resource temporarily unavailable

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"pw/fft/mltfftsg_tools.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/' mltfftsg_tools.F90

sh: fork: Resource temporarily unavailable

Error invoking pkg-config!

make[3]: *** [powell.o] Error 128

Warning:

Unable to determine ld version.

Default linker script will be used.

Error: Problem invoking pkg-config.

make[3]: *** [mltfftsg_tools.o] Error 1

/opt/gcc/7.2.0/bin/gfortran: fork: Resource temporarily unavailable

make[3]: *** [mixed_energy_types.o] Error 128

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/list_routinestat.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' list_routinestat.F90

ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -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=realloc-lhs-all -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__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"fm/cp_blacs_calls.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/fm/' cp_blacs_calls.F90

make[2]: *** [all] Error 2

make[1]: *** [popt] Error 2

make: *** [all] Error 2

jinca@eslogin005:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles>

Hope you can guide me with this basic procedure.

Thanks,

Julita

"Este mensaje y sus anexos van dirigidos exclusivamente a la persona o entidad que se muestra como destinatario/s y pueden contener datos personales y/o información confidencial, sometida a secreto profesional o cuya divulgación esté prohibida en la legislación vigente. Queda prohibida, toda divulgación, reproducción u otra acción al respecto por parte de personas o entidades distintas al destinatario/s. Si ha recibido este mensaje por error, por favor, contáctenos a la siguiente dirección de correo electrónico lp...@uni.edu.pe y proceda a su eliminación.

En cumplimiento a lo establecido en la Ley de Protección de Datos Personales - Ley N° 29733, le informamos que sus datos personales obtenidos son almacenados bajo la confidencialidad y las medidas de seguridad legalmente establecidas y no serán cedidos ni compartidos con empresas ni entidades ajenas a la Universidad Nacional de Ingeniería. Si lo desea, usted podrá ejercitar los derechos de actualización, inclusión, rectificación, supresión u oposición, enviando un mensaje al correo electrónico anteriormente señalado e indicando en el "Asunto" el derecho que desea ejercer"

"Este mensaje y sus anexos van dirigidos exclusivamente a la persona o entidad que se muestra como destinatario/s y pueden contener datos personales y/o información confidencial, sometida a secreto profesional o cuya divulgación esté prohibida en la legislación vigente. Queda prohibida, toda divulgación, reproducción u otra acción al respecto por parte de personas o entidades distintas al destinatario/s. Si ha recibido este mensaje por error, por favor, contáctenos a la siguiente dirección de correo electrónico lp...@uni.edu.pe y proceda a su eliminación.

En cumplimiento a lo establecido en la Ley de Protección de Datos Personales - Ley N° 29733, le informamos que sus datos personales obtenidos son almacenados bajo la confidencialidad y las medidas de seguridad legalmente establecidas y no serán cedidos ni compartidos con empresas ni entidades ajenas a la Universidad Nacional de Ingeniería. Si lo desea, usted podrá ejercitar los derechos de actualización, inclusión, rectificación, supresión u oposición, enviando un mensaje al correo electrónico anteriormente señalado e indicando en el "Asunto" el derecho que desea ejercer"

Tiziano Müller

unread,

May 26, 2019, 9:56:26 AM5/26/19

to JULITA INCA CHIROQUE, cp...@googlegroups.com

Hi Julita,

the error

"fork: Resource temporarily unavailable"

occurs due to too many user processes [1]. Reduce the number of parallel
build processes [2] first.

Best,
Tiziano

[1]
https://unix.stackexchange.com/questions/205016/fork-retry-resource-temporarily-unavailable
[2] https://www.gnu.org/software/make/manual/html_node/Parallel.html

Am 25.05.19 um 21:18 schrieb JULITA INCA CHIROQUE:

> ------------------------------------------------------------------------

> "Este mensaje y sus anexos van dirigidos exclusivamente a la persona o
> entidad que se muestra como destinatario/s y pueden contener datos
> personales y/o información confidencial, sometida a secreto profesional
> o cuya divulgación esté prohibida en la legislación vigente.

> Que<http://www.ctic.uni.edu.pe/>da prohibida, toda divulgación,

> reproducción u otra acción al respecto por parte de personas o entidades
> distintas al destinatario/s. Si ha recibido este mensaje por error, por
> favor, contáctenos a la siguiente dirección de correo electrónico

> lp...@uni.edu.pe <mailto:lp...@uni.edu.pe> y proceda a su eliminación.

>
> En cumplimiento a lo establecido en la Ley de Protección de Datos
> Personales - Ley N° 29733, le informamos que sus datos personales
> obtenidos son almacenados bajo la confidencialidad y las medidas de
> seguridad legalmente establecidas y no serán cedidos ni compartidos con
> empresas ni entidades ajenas a la Universidad Nacional de Ingeniería. Si
> lo desea, usted podrá ejercitar los derechos de actualización,
> inclusión, rectificación, supresión u oposición, enviando un mensaje al
> correo electrónico anteriormente señalado e indicando en el "Asunto" el
> derecho que desea ejercer"
>
>

> ------------------------------------------------------------------------

> "Este mensaje y sus anexos van dirigidos exclusivamente a la persona o
> entidad que se muestra como destinatario/s y pueden contener datos
> personales y/o información confidencial, sometida a secreto profesional
> o cuya divulgación esté prohibida en la legislación vigente.

> Que<http://www.ctic.uni.edu.pe/>da prohibida, toda divulgación,

> reproducción u otra acción al respecto por parte de personas o entidades
> distintas al destinatario/s. Si ha recibido este mensaje por error, por
> favor, contáctenos a la siguiente dirección de correo electrónico

> lp...@uni.edu.pe <mailto:lp...@uni.edu.pe> y proceda a su eliminación.

>
> En cumplimiento a lo establecido en la Ley de Protección de Datos
> Personales - Ley N° 29733, le informamos que sus datos personales
> obtenidos son almacenados bajo la confidencialidad y las medidas de
> seguridad legalmente establecidas y no serán cedidos ni compartidos con
> empresas ni entidades ajenas a la Universidad Nacional de Ingeniería. Si
> lo desea, usted podrá ejercitar los derechos de actualización,
> inclusión, rectificación, supresión u oposición, enviando un mensaje al
> correo electrónico anteriormente señalado e indicando en el "Asunto" el
> derecho que desea ejercer"
>

> --
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send
> an email to cp2k+uns...@googlegroups.com
> <mailto:cp2k+uns...@googlegroups.com>.
> To post to this group, send email to cp...@googlegroups.com
> <mailto:cp...@googlegroups.com>.
> Visit this group at https://groups.google.com/group/cp2k.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAEQ3Boks31PEpu%2BmiOV0tkafQJehy-uV3AOhAL7FxkP_P6-UTw%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAEQ3Boks31PEpu%2BmiOV0tkafQJehy-uV3AOhAL7FxkP_P6-UTw%40mail.gmail.com?utm_medium=email&utm_source=footer>.
> For more options, visit https://groups.google.com/d/optout.

--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano...@chem.uzh.ch

pEpkey.asc

JULITA INCA CHIROQUE

unread,

May 27, 2019, 8:17:23 AM5/27/19

to cp2k

Hello dear Tiziano:

Thank you so much for your kind reply!

As you can see in the attached image, I have previously checked the number set for the ulimit configuration with the option -u and it is 100, so I kept the 72 nodes.

In the beginning, I tried the installation with the option --install-all with no parallel option -j, but I got the same error as now "Non-zero exit code detected." with the following packages:

binutils-2.30.tar.gz ...

After checking the packages and modules loaded in the cluster and I was not sure about the compatibilities and versions, I decided to install just the minimal version of CP2k which comprises

scalapack, mpich and gfortran as I understood from [01]

Now I am doing what you suggested about reducing the number of processes, and as you can see in the picture attached I set -j 4, but I still get the same error as the beginning of the story "Non-zero exit code detected."

This is a CRAY XC30 supercomputer using the standard nodes of Ivy Bridge and 64 GB of memory. My willing is to install CP2K6.1 with GCC7.2.0, FFTW3.3.4 and SCALAPACK 2.0.2.

Thanks a lot.

Best wishes,

Screen Shot 2019-05-27 at 12.59.57 PM.png

Julita

[01] http://www.hector.ac.uk/cse/distributedcse/reports/cp2k/cp2k/node5.html

Alfio Lazzaro

unread,

May 28, 2019, 5:02:15 AM5/28/19

to cp2k

Dear Julita,

On a Cray system, you don't need to install GCC, FFTW, MPICH and SCALAPACK, they are already provided by Cray.

So, my first proposal is that you compile CP2K and use the internal arch file

https://github.com/cp2k/cp2k/blob/master/arch/CRAY-XC30-gfortran.psmp

Make sure you load the right modules, i.e.

module swap PrgEnv-cray PrgEnv-gnu

module load fftw

(SCALAPACK comes with cray-libsci)

If it works, then the next step will be to install specific libraries, such as LIBINT, LIBXC, LIBXSMM... It depends which are relevant to you. Likely you have to install one by one by hand and link to CP2K...

Alfio

JULITA INCA CHIROQUE

unread,

May 28, 2019, 6:07:06 AM5/28/19

to cp2k

Thank you so much dear Alfio for your suggestion.

I have done so far this steps in my cray supercomputer:

- module swap PrgEnv-cray PrgEnv-gnu

- module load cray-fftw

- module load cray-libsci

Questions:

1) Is it possible to run with just the gcc/7.3.0 and not with PrgEnv-gnu?. From [01] it is indicated that PgrEnv-gnu is needed to build MPICH. I wanted to run cp2k6.1 with gcc7.3.

2) When I clone cp2k6.1 and then I run the install_cp2k_toolchain.sh --install-all, the problems start with the packages binutils-2.30, openblas0.2.20 with the same error message: "Non-zero exit code detected."

The other modules can be a problem? When I log in into the cluster, there are around 27 modules already loaded like eswrap, cce, pmi, dmapp, xpmem, atp, bolt, cray-mpich, udreg, ugni, alps, rca, gni-headers, etc.

3) I decided to put: install_cp2k_toolchain.sh -j 4 --with-libxsmm=install --with-openblas=system --with-fftw=system --with-reflapack=no --enable-cuda=no --enable-omp=no

Can I set my path before building CP2K? By default PATH change what I am planning to do in my own environment.

Best regards,

Julita Inca

[01] https://wiki.mpich.org/mpich/index.php/Cray

Alfio Lazzaro

unread,

May 28, 2019, 6:43:11 AM5/28/19

to cp...@googlegroups.com

Il giorno martedì 28 maggio 2019 12:07:06 UTC+2, JULITA INCA CHIROQUE ha scritto:

The PrgEnv-* is a convenient way to load corresponding modules for that env. However, you can always swap to a different version of the compiler. For instance, I do:

module swap gcc gcc/7.3.0

You don't need to build MPICH, there is a cray-mpich module for you (which is optimized for Cray systems).

Again, I don't think you have to use the toolchain on a Cray...

So, you can directly to the step of compiling CP2K (assuming that you have the right modules):

make -j <N> ARCH=CRAY-XC30-gfortran VERSION=psmp

Let's if it works (please confirm), then we can move to some more specific installations of the packages.

This is already the next step after 2). Sorry, PATH to what? Could you elaborate a bit more?

Does this command work? Please attach the output... I can assume that it will build some other packages (i.e. cmake) that probably you don't need... But first let's try option 2)...

JULITA INCA CHIROQUE

unread,

May 28, 2019, 7:26:12 AM5/28/19

to cp2k

OK dear Alfio.

The option that worked was this:

./install_cp2k_toolchain.sh -j 4 --with-libxsmm=install --with-openblas=no --with-fftw=system --with-reflapack=no --enable-cuda=no --enable-omp --with-libxsmm=no

I was able to make it with

make -j 4 ARCH=local VERSION="popt"

The output seems to me also successful

jinca@eslogin004:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tests/QS/benchmark> aprun -n 16 ../../../exe/local/cp2k.popt ./H2O-64.inp

Password:

DBCSR| Multiplication driver BLAS

DBCSR| Multrec recursion limit 512

DBCSR| Multiplication stack size 1000

DBCSR| Maximum elements for images UNLIMITED

DBCSR| Multiplicative factor virtual images 1

DBCSR| Multiplication size stacks 3

DBCSR| Number of 3D layers SINGLE

DBCSR| Use MPI memory allocation T

DBCSR| Use RMA algorithm F

DBCSR| Use Communication thread T

DBCSR| Communication thread load 87

**** **** ****** ** PROGRAM STARTED AT 2019-05-28 11:44:11.228

***** ** *** *** ** PROGRAM STARTED ON nid03357

** **** ****** PROGRAM STARTED BY jinca

***** ** ** ** ** PROGRAM PROCESS ID 5726

**** ** ******* ** PROGRAM STARTED IN /fs4/d167/d167/jinca/Dissertation/Dow

nloads/cp2k/tests/QS/benchmark

CP2K| version string: CP2K version 6.1

CP2K| source code revision number: svn:18464

CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5

CP2K| libint_max_am=6

CP2K| is freely available from https://www.cp2k.org/

CP2K| Program compiled at Tue May 28 11:28:27 BST 2019

CP2K| Program compiled on eslogin004

CP2K| Program compiled for local

CP2K| Data directory path /work/d167/d167/jinca/Dissertation/Downloads/cp2k/

CP2K| Input file name ./H2O-64.inp

GLOBAL| Force Environment number 1

GLOBAL| Basis set file name GTH_BASIS_SETS

GLOBAL| Potential file name POTENTIAL

GLOBAL| MM Potential file name MM_POTENTIAL

GLOBAL| Coordinate file name __STD_INPUT__

GLOBAL| Method name CP2K

GLOBAL| Project name H2O-64

GLOBAL| Preferred FFT library FFTW3

GLOBAL| Preferred diagonalization lib. SL

GLOBAL| Run type MD

GLOBAL| All-to-all communication in single precision F

GLOBAL| FFTs using library dependent lengths F

GLOBAL| Global print level LOW

GLOBAL| Total number of message passing processes 16

GLOBAL| Number of threads for this process 1

GLOBAL| This output is from process 0

GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2697 v2 @ 2.70GHz

* For my PATH I refered for what is it shown in my basrc file. I am using first popt to use the MPI processes, I hope I also can make it the hybrid version with psmp :)

My local.popt file is attached in this email. I think so far I have a problem with the share files because I noticed an message at the end of the make command.

ation/Downloads/cp2k/tools/toolchain/install/libxc-4.0.3/include' -ffree-form -std=f2003 -fimplicit-none -D__SCALAPACK -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Tue May 28 11:28:27 BST 2019\"" -D__COMPILE_HOST="\"eslogin004\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cray/fftw/3.3.6.3/sandybridge/lib' -Wl,-rpath='/opt/cray/fftw/3.3.6.3/sandybridge/lib' -L'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libint-1.1.6/lib' -L'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libxc-4.0.3/lib' -Wl,-rpath='/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libxc-4.0.3/lib' -L/work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt -o /work/d167/d167/jinca/Dissertation/Downloads/cp2k/exe/local/libcp2k_unittest.popt libcp2k_unittest.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 -lxcf03 -lxc -lderiv -lint -lfftw3 -lz -ldl -lstdc++

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmain.a(sockets.o): In function `open_socket':

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/sockets.c:82: warning: Using 'getaddrinfo' in statically linked applications requires at runtime the shared libraries from the glibc version used for linking

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmain.a(sockets.o): In function `open_socket':

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/sockets.c:82: warning: Using 'getaddrinfo' in statically linked applications requires at runtime the shared libraries from the glibc version used for linking

jinca@eslogin004:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles> cd ../tests/QS/benchmark

* Now I am going to try to do with the option you told me about swapping gcc to gcc/7.3.0.

Thank you so much!

Julita Inca

Alfio Lazzaro

unread,

May 28, 2019, 7:54:36 AM5/28/19

to cp2k

Good!

The message at the end of the execution is fine, it is a warning (harmless).

Alfio

Il giorno sabato 25 maggio 2019 21:18:56 UTC+2, JULITA INCA CHIROQUE ha scritto:

JULITA INCA CHIROQUE

unread,

May 28, 2019, 8:16:32 AM5/28/19

to cp2k

Thank you so much dear Alfio!!!

From the output attached, can I say that I was able to run CP2K6.1 with gcc7.3.0?

Could you please also confirm that [01] is OK at saying that PrgEnv-gnu is used to build MPICH?

I am still trying to find out what version of MPICH is being used, the same for Scalapack. Can I also ask if it is possible to use in Cray openmpi?

Best regards Mister Alfio!

Julita Inca

[01] https://wiki.mpich.org/mpich/index.php/Cray

Screen Shot 2019-05-28 at 1.10.41 PM.png

Alfio Lazzaro

unread,

May 28, 2019, 8:34:03 AM5/28/19

to cp2k

So, first of all you have to run

ftn -v

to make sure which compiler you are using to compile CP2K. Just to be sure, after the swap of the compiler, you have to recompile the toolchain command and recompile CP2K...

Concerning Cray-mpich, this is the default on Cray and it is used by aprun (otherwise it would not work). Therefore, if you are able to run with MPI then it must be Cray-mpich.

I'm not aware of any Cray openmpi implementation (do you have an openmpi module in your system?)

Alfio

JULITA INCA CHIROQUE

unread,

May 28, 2019, 8:54:13 AM5/28/19

to cp2k

OK, attached is the output of ftn -v

I think it is using gcc/7.3.0

What I am planning to do is a comparison of the benchmark of CP2K in different architectures (Intel, Cray, ARM), then I was trying to use the same packages and versions but it seems that it will not be possible at all.

I was thinking of openmpi as free software in the three environments to have a fair comparison.

So far, I will test more samples of water in my Cray supercomputer.

Thanks so much again Mister Alfio.

Julita Inca

Screen Shot 2019-05-28 at 1.50.12 PM.png

Alfio Lazzaro

unread,

May 28, 2019, 9:06:34 AM5/28/19

to cp2k

You are welcome!

As a suggestion, you probably want to compare the single-node performance, but MPI is not an issue and you can even go for ssmp CP2K (only OpenMP).

I'm not sure what you want to compare between Intel and Cray since Cray uses Intel CPUs on XC30...

Each supercomputer has an MPI version installed which is optimized for the network, that's the case for Cray-mpich. You are not "allowed" to install OpenMPI and use it.

Concerning ARM, this is a bit more complicated, since currently CP2K doesn't support it and you have to build some of the libraries (in particular libsmm instead of libxsmm).

Please post if you have any trouble.

Alfio

JULITA INCA CHIROQUE

unread,

May 28, 2019, 10:34:52 AM5/28/19

to cp2k

Yes, it was weird to find bad performance internode when I run the popt version to check MPI processes in the Intel cluster.

It was scaling very well when I tested within a node, but when I started to run internode, the runtime increased considerably.

I thought I did not do a good installation but I going to try with another stable version as CK2K4.1 to see if it behaves similarly or not.

When I will have lots of runtimes to compare, I think I have to open another thread topic because this one has been solved thanks to your kind support Mister Alfio.

Best wishes,

Julita Inca

JULITA INCA CHIROQUE

unread,

Jun 4, 2019, 9:39:32 PM6/4/19

to cp2k

Hello again dear CP2K group:

As I mentioned in this thread, I wanted to install CP2K with the minimal configuration to do tests with MPI processes (popt version)

On a Cray XC30 system I used

./install_cp2k_toolchain.sh -j 4 --with-libxsmm=install--with-openblas=no --with-fftw=system --with-reflapack=no --enable-cuda=no --enable-omp--with-libxsmm=no

and it "worked fine", it scales while the number of processes increases.

On a SGI ICE XA system I used in the past

./install_cp2k_toolchain.sh --install-all

but, the scaling went very bad internode

when I tried to replicate the same done on the Cray x30 in the SGI ICE XA system, the following combination "worked":

./install_cp2k_toolchain.sh --with-gcc--with-scalapack--enable-cuda=no --enable-omp=no --enable-cray=no --with-binutils--with-make--with-mpich--with-quip=no --with-fftw

I took into consideration these flags because, from my understanding, I need MPI, ScaLAPACK, FFTW and a GCC (Fortran compiler) to have a minimal configuration. I put "worked" in quotes because I am not 100% sure that the installation was done OK, even I did not get any error message.

There is a module mpt that comes with this cluster to use MPI, but it uses GCC 6.3 and my willing is using the GCC7.x, that is why I decided to install it.

Attached you can find the error I got when I run the job.

I hope you still can help me as you did in the past.

Best wishes,

Julita

Screen Shot 2019-06-05 at 2.36.30 AM.png

Alfio Lazzaro

unread,

Jun 5, 2019, 1:35:28 AM6/5/19

to cp2k

First of all, a way to check if the installation is OK and by running CP2K tests (see https://www.cp2k.org/dev:regtesting ).

Concerning the minimal installation, yes, assuming that you don't want to use anything from your system, the packages are GCC, MPI (for PSMP), LAPACK+ScaLAPACK, FFTW. I would also add LIBXSMM to get performance.

Note that I don't think you can use a different MPI version, simply because it is not configured to run on your cluster (likely you can run o single node only), so you have to ask to your sysadmin to install a new MPI+GCC version...

Now, in your particular case, you have already installed GCC and MPI. The error message is clear, cp2k.popt is linking to a libgfortran version in your LD_LIBRARY_PATH. You can check which libraries is linking by doing

ldd cp2k.popt

So, check if your LD_LIBRARY_PATH is in place by doing

echo $LD_LIBRARY_PATH

Do you have all the libraries path there? Note that, after the toolchain installation, you have to source some environment files to set the right paths (both when compiling and running).

You can also check with

which gcc

which mpirun

to see which commands you are using for compiling and running.

I hope this helps.

Alfio

JULITA INCA CHIROQUE

unread,

Jun 5, 2019, 8:19:51 AM6/5/19

to cp2k

OK dear Alfio, I am going to do the regtest as you suggested.

I run the test successfully in front end but no in back end. I have a hint that my PBS file is not working correctly because the PATHS seems correct as I am attaching in this email.

Best regards,

Julita Inca

El sábado, 25 de mayo de 2019, 20:18:56 (UTC+1), JULITA INCA CHIROQUE escribió:

Screen Shot 2019-06-05 at 1.17.42 PM.png

Alfio Lazzaro

unread,

Jun 5, 2019, 8:34:19 AM6/5/19

to cp...@googlegroups.com

The CP2K binary is at

exe/<ARCH>/cp2k.popt

where <ARCH> is the name of the arch file you have used.

Then, how do you run CP2K in your PBS script? Do you use mpirun or something else? Likely you have to set the environment on the batch script too, i.e. source of the toolchain script, and make sure that all paths are available on the compute node. The best is, since you said that CP2K runs on the frontend, is to check with ldd where it takes the missing library and making sure that it is available on the PBS script.

Alfio

JULITA INCA CHIROQUE

unread,

Jun 5, 2019, 9:10:40 AM6/5/19

to cp2k

Thanks dear Alfio, I check the paths and the PBS file as well.

Please find attached the image of the parameters set.

Thanks again,

Julita

Screen Shot 2019-06-05 at 2.06.41 PM.png

Alfio Lazzaro

unread,

Jun 5, 2019, 9:38:51 AM6/5/19

to cp2k

Please run

ldd cp2k.popt

or from the work directory:

ldd ../../../exe/loca/cp2k.popt

Run on the frontend node AND on the PBS script and compare the output. I think you should `source` end toolchain env within the PBS script.

Finally, it can be that mprun in the PBS script is pre-loading some libraries that are provided by the cluster... If you are using mpich, then you can use

mpichversion

in the PBS script to get some insight on the MPI installation which is used.

Alfio

JULITA INCA CHIROQUE

unread,

Jun 5, 2019, 10:14:25 AM6/5/19

to cp2k

OK, please find attached the outputs you asked to do.

I think I have to do first the regtest in front-end if I get good answers, I will let you know :)

Best,

Julita

El sábado, 25 de mayo de 2019, 20:18:56 (UTC+1), JULITA INCA CHIROQUE escribió:

Screen Shot 2019-06-05 at 3.12.45 PM.png

Alfio Lazzaro

unread,

Jun 5, 2019, 10:34:16 AM6/5/19

to cp2k

Please, as you can see ldd cannot find cp2k.popt executable.

Since you are run in the arch directory, the path is different

ldd ../exe/local/cp2k.popt

The message `No such file or directory` is not what I'm interested to see, I hope it is clear.

Then, you should run the same commands inside the PBS script (make sure the path is correct) and compare the two outputs.

Good luck!

Alfio

JULITA INCA CHIROQUE

unread,

Jun 5, 2019, 10:44:51 AM6/5/19

to cp2k

OK I am sorry for the typo.

Here I have an output

Thanks so much dear Alfio

Julita

Screen Shot 2019-06-05 at 3.44.04 PM.png

Alfio Lazzaro

unread,

Jun 6, 2019, 2:28:35 AM6/6/19

to cp2k

OK, I assume this is on the frontend node, where you told us that CP2K works.

There the libgfortran.so.4 is found and you can see the path where it is.

However, you are missing the second part of my suggestion: run the same ldd command on the PBS script and compare the output.

Alfio

JULITA INCA CHIROQUE

unread,

Jun 6, 2019, 4:45:34 AM6/6/19

to cp2k

Hey dear Alfio, the problem was not to put the source in the PBS file.

I will try the regtest to confirm the tests!!!

:)

Best,

Julita

Screen Shot 2019-06-06 at 9.43.18 AM.png

Reply all

Reply to author

Forward