GAMESS Parallel Installation

PDF version

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. Before installation you must agree to the license. A link will be provided from which the source can be downloaded.

Put this in the usual place (/usr/local/src/GAMESS) and extract (tar xvf gamess-current.tar.gz). GAMESS compiles its own directory, change to this directory and run the configure script, and select linux64.

You may then want to check/edit the gamess/ddi/compddi (Distributed Data Interface) script for parallel gamess to check the maxcpus and maxnodes available. If these are satisfactory, simply run ./compddi to insall. Select 'mpi' as the communications model.

Then move back to the root of the source directory and run compall.

Copy the entire directory to /usr/local/gamess, and ugly but necessary process.

Change to the modules directory and link the usual way. Test and enjoy.


cd /usr/local/src/GAMESS
tar xvf
cd gamess
./config
cd ddi
./compddi
cd ..
./compall
cd ..
mkdir -p /usr/local/gamess/$date
cp -r gamess /usr/local/gamess/$date
cd /usr/local/Modules/modulefiles/gamess
ln -s .base $date