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1:45:38 AM PDT - Mon, Mar 16th 2015 |
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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
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Edited On 1:46:44 AM PDT - Mon, Mar 16th 2015 by Puneet336
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