Hello All,
Is there a way to modify the compilation options? I need to get rid of the -xHost flag since the executable will be run on a non homogeneous (in terms of CPUs) cluster.
A first compilation attempt indicated that the include location for the MKLs could not be found. Is there a way to pass the location of the MKL include directory? What is the name of the variable?
Below is the script I am currently using.
Thanks,
Raffaella.
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#!/bin/bash
. /u/local/Modules/default/init/modules.sh
module load intel/14.cs
module load intelmpi/5.0.0
export NWCHEM_TOP=/u/local/downloads/nwchem/6.5/rev26243/
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export IB_HOME=/usr
export IB_INCLUDE=/usr/include/infiniband/
export IB_LIB=/usr/lib64
export IB_LIB_NAME="-libumad -libverbs -lpthread"
export USE_MPI=Y
export USE_MPIF=Y
export USE_MPIF4=Y
export MPI_LOC=/u/local/compilers/intel/impi/5.0.0.028
export MPI_INCLUDE="-I/u/local/compilers/intel/impi/5.0.0.028/intel64/include"
export MPI_LIB="/u/local/compilers/intel/impi/5.0.0.028/intel64/lib/release -L/u/local/compilers/intel/impi/5.0.0.028/intel64/lib"
export LIBMPI="-lmpifort -lmpi -lmpigi -ldl -lrt -lpthread"
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
#export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
export PYTHONHOME=/usr
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
sed -i 's/libpython$(PYTHONVERSION).a/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)/g' config/makefile.h
export HAS_BLAS=yes
export USE_SCALAPACK=y
export MKLLIB=/u/local/compilers/intel/cs-2013-SP1-u1/composer_xe_2013_sp1.3.174/mkl/lib/intel64
export MKLINC=/u/local/compilers/intel/cs-2013-SP1-u1/composer_xe_2013_sp1.3.174/mkl/include
export BLASOPT="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export SCALAPACK="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
k
export FC=ifort
export CC=icc
echo "cd $NWCHEM_TOP/src"
cd $NWCHEM_TOP/src
echo "BEGIN --- make realclean"
make realclean
echo "END --- make realclean"
echo "BEGIN --- make nwchem_config"
make nwchem_config
echo "END --- make nwchem_config"
echo "BEGIN --- make CC=icc FC=ifort -j4"
make CC=icc FC=ifort -j4
echo "END --- make CC=icc FC=ifort -j4"
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