forrtl: severe (71): integer divide by zero

From NWChem

Viewed 2715 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 3
Posts 3
I compiled the nwchem without offload using configuration:

My configuration file:

export NWCHEM_TOP=/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export NWCHEM_MPIF_WRAP=/opt/intel/impi/5.0.1.035/intel64/bin/mpif90
export NWCHEM_MPIC_WRAP=/opt/intel/impi/5.0.1.035/intel64/bin/mpiicc
export NWCHEM_MPICXX_WRAP=/opt/intel/impi/5.0.1.035/intel64/bin/mpicxx
export USE_NOFSCHECK=Y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_CPPRESERVE=y
export MPI_HOME=/opt/intel/impi/5.0.1.035/intel64/
export MPI_INCLUDE="$MPI_HOME"/include
export MPI_LIB="$MPI_HOME"/lib
export LIBMPI="-lmpigf -lmpi -lmpigi -ldl -lrt -lpthread"
export FC=ifort
export CC=icc
export CXX=icpc
export FOPTIMIZE=" -O2 "
export COPTIMIZE=" -O2 "
export ARMCI_DEFAULT_SHMMAX_UBOUND=65536
export MKLROOT=/opt/intel/composer_xe_2015.0.090/mkl/
export SCALAPACK_LIB="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64 -lmkl_core -lmkl_scalapack_ilp64 -lmkl_blacs_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lmkl -openmp -lm"

export SCALAPACK="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64 -lmkl_core -lmkl_scalapack_ilp64 -lmkl_blacs_ilp64 -lmkl_blacs_intelmpi_ilp64 -mkl -openmp"

export LAPACK_LIB="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_lapack95_ilp64 -lmkl_core -mkl -openmp -lpthread -lm"
export BLAS_LIB="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_blas95_ilp64 -lmkl_core"
export BLASOPT="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_blas95_ilp64 -lmkl_core"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
export LAPACK_SIZE=8
export ARMCI_NETWORK=MPI-TS
export MSG_COMMS=MPI
export PYTHON_EXE=/usr/bin/python
export PYTHONVERSION=2.6
export USE_PYTHON64=yes
export PYTHONPATH=/usr/lib64/python2.6/site-packages/
export PYTHONHOME=/usr
export PYTHONLIBTYPE=so
export USE_OPENMP=1
unset USE_OFFLOAD
function renwc()
{

  make FC=$FC ; pushd $NWCHEM_TOP/src ; make FC=$FC link ; popd

}


now for building nwchem binary i did
make nwchem_config
make FC=ifort CC=icc AR=xiar


on running nwchem with the input file mentioned at intel code recipe [1] ,
./nwchem input.nw i get error [2]

Do i need to rebuild my binary ?
Also what compiler flags i need set to compile it successfully.

Awaiting your reply,
Regards,
Puneet
Edited On 1:46:44 AM PDT - Mon, Mar 16th 2015 by Puneet336


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC