Showing posts from February, 2011

NWCHem on Ubuntu Linux

This article has been written as instruction for my friend how to run NWChem.What is NWChem?From Wikipedia: NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. Why should I use NWChem? Because it can handle: Biomolecules, nanostructures, and solid-stateFrom quantum to classical, and all combinationsGaussian basis functions or plane-wavesScaling from one to thousands of processorsProperties and relativityBefore NWChem compilationapt-get install build-essential gfortranNWChem compilationtar -xvzf ../Nwchem-6.0.tar.gz cd nwchem-6.0/ export NWCHEM_TOP=`pwd` cd src/ export FC=gfortran export NWCHEM_TARGET=LINUX64 make nwchem_config NWCHEM_MODULES=all ma…