Compiling NWCHEM on Centos6.1 openmpi1.6 ifort icc


Click here for full thread
Clicked A Few Times
Hi Edo,

The compiling result https://www.dropbox.com/s/30qmbn41easl004/addO1.log

The script

#!/bin/bash
# intel compilers
source /opt/intel/2013/bin/compilervars.sh intel64

export NWCHEM_TOP=/home/user/Documents/codes/nwchem-6.1.1-src
export NWCHEM_TARGET=LINUX64

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 MKLROOT=/opt/intel/2013/mkl
export BLASOPT="-Wl,--start-group  $MKLROOT/lib/intel64/libmkl_intel_ilp64.a $MKLROOT/lib/intel64/libmkl_sequential.a $MKLROOT/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm"

export FC="ifort"
export CC="icc $CFLAGS"

cd $NWCHEM_TOP/src

make realclean
cp util/*.fh include/.

pwd

make FC=$FC FOPTIMIZE="-O1" CC=$CC nwchem_config
make FC=$FC FOPTIMIZE="-O1" CC=$CC 32_to_64
make FC=$FC FOPTIMIZE="-O1" CC=$CC -j4


There seems to have some forbidden words in this forum.. when those words appear, the post cannot be published.

Thanks in advance!