nwchem-6.6 ifort, segmentation fault


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Let's keep it simple
Let's try too keep it simple since you have too many variables to deal with (MKL,Scalapack, MPI, etc ...)
Please set (and unset) the following variables

export NWCHEM_TOP=~/Softwares/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_INTERNALBLAS=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export PATH=/opt/software/openmpi/1.4.3-gcc/bin:$PATH
unset USE_OPENMP
unset BLASOPT 
unset SCALAPACK
unset BLAS_SIZE
unset SCALAPACK_SIZE
unset MPI_LIB
unset MPI_INCLUDE
unset LIBMPI

Then, recompile from scratch

cd $NWCHEM_TOP/src
make realclean
rm -rf tools/build tools/install
rm -rf ../lib/LINUX64/*
make nwchem_config
make FC=ifort  >& make_intel.log


By the way, pre-compiled NWChem 6.6 is available for RedHat 6.6 from the Epel repository. You can install it by typing the following commands


sudo yum -y install http://download.fedoraproject.org/pub/epel/6/x86_64/epel-release-6-8.noarch.rpm
sudo yum update
sudo yum install nwchem-openmpi.x86_64