NWChem

NWChem

The NWChem homepage provides more information on NWChem. This page just details some information on building/running NWChem.

Building and running on OSX

For pre-Lion OSX's (i.e. OSX < 10.7), pre-compiled binaries of NWChem 6.0 are available from the NWChem website.

The tar file will unpack to give a directory called (e.g.) **nwchem-6.0-binary**.

In order to run the serial binary, you will need to set the environment variable NWCHEM_BASIS_LIBRARY to point to path to the basis set library directory, which is the directory **nwchem-6.0-binary/usr.local.lib.nwchem/libraries/**. You need the full path and do not omit the trailing slash, e.g.:

The current serial binaries will not work on Lion, for which you will need to build NWChem as described below.

Building NWChem on OSX

The following steps show how to build NWChem on a mac without using MPI, i.e. suitable for running serially on a laptop/workstation.

 * Install the OSX [[https://developer.apple.com/xcode/|developer tools]] from Apple
 * Install [[http://gcc.gnu.org/wiki/GFortranBinaries#MacOS|Gfortran]]
 * Download the latest NWChem source from the [[http://www.nwchem-sw.org/index.php/Download|website]].
 * Unpack the source, and **cd ** into the resulting directory (which will be called something like **nwchem-src-2012-Feb-16**.
 * Create a script called **build.sh** with the following in it:

Make the script executable (**chmod +x ./build.sh**) and run it, and (with luck) it will build NWChem, which you will find in the directory:

• • nwchem-src-2012-Feb-16/bin/MACX64/nwchem**