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GAMESS is a program for ab initio quantum chemistry.

GAMESS can compute wave functions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimisation, transition state searches, or reaction path following. Computation of the energy Hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed.

Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware.

GAMESS is distributed from the AMES lab, Iowa State University, USA.

History of GAMESS (with brief information on what was new in every release).

How to use

This release of GAMESS-US is available on Gadi. To run it user must load the appropriate environment via

$ module load gamess/2019-09-R2

The module provides the following environment:

setenv          GMSPATH /apps/gamess/2019-09-R2
prepend-path    PATH /apps/gamess/2019-09-R2/.
conflict        gamess
module load openmpi/4.0.2
setenv          GAMESS_BASE /apps/gamess/2019-09-R2
setenv          GAMESS_ROOT /apps/gamess/2019-09-R2
setenv          GAMESS_VERSION 2019-09-R2

For more details on using modules see our software applications guide.

Here is an example of a parallel GAMESS-US job runscript gamess_submit.pbs to be run under PBS on Gadi. The example file gamess_submit using project a99, using 4 CPUs, and requiring 30 minutes of walltime, and 4GiB of virtual memory. The program uses the $PBS_JOBFS scratch directory for intermediate files, and for our example this is set to 1 GiB in the example gamess_submit.pbs script below.

#PBS -P a99
#PBS -l walltime=30:00
#PBS -l ncpus=4
#PBS -l mem=4gb
#PBS -l jobfs=1gb
#PBS -l wd
# Load module, always specify version number.
module load gamess/2019-09-R2
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`

To submit the job to the queueing system:

$ qsub gamess_submit.pbs

If you specify ncpus > the cores-per-node number please keep it multiple of of the cores-per-node number (multiple of 48 for the Gadi normal queue).

Some examples of input decks can be found in the directory $GMSPATH/tests. Documentation on input to GAMESS is in $GMSPATH/INPUT.DOC

Several versions of the major GAMESS binary are provided. All of them are compiled with Intel Parallel Studio 2020.0.166 compilers and linked to the matched MKL libraries. For all of them the network DDI interface build in MPI 'mixed' mode using OpenMPI library, version 4.0.2. The distinctions between the binaries as follows::

  • gamess.00.x - the major binary, built with  GMS_MSUCC=false, GMS_OPENMP=false, VB2000=true
  • gamess.01.x - the binary for MSU Coupled Cluster calculations (not parallelized in any way), built with GMS_MSUCC=true, GMS_OPENMP=false, VB2000=false
  • gamess.02.x - the binary for methods supportive of hybrid OpenMP/MPI parallelism, built with  GMS_MSUCC=false, GMS_OPENMP=true, VB2000=false

The default version of the executable is gamess.00.x. To use an alternative executable, you must provide its number as the third command-line argument to the script 'rungms', e.g., to use  gamess.02.x you can modify the line as

rungms $INPUT $PBS_NCPUS 02 >& $OUTPUT

Authors: Ivan Rostov, Mohsin Ali
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