Overview
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/2023-R1
The module provides the following environment:
setenv GMSPATH /apps/gamess/2023-R1 prepend-path PATH /apps/gamess/2023-R1 conflict gamess module load openmpi/4.1.5
For more details on using modules see our software applications guide.
Below is an example of a parallel GAMESS-US job runscript gamess_submit.pbs to be run under PBS on Gadi. It uses project a99, using 4 cpus, requiring 30 minutes of walltime, and 4 GiB of memory. The program uses the $PBS_JOBFS scratch directory for intermediate files, and for our example this is set to 1 GiB.
#!/bin/bash
#PBS -P a99
#PBS -l walltime=30:00
#PBS -l ncpus=4
#PBS -l mem=4gb
#PBS -l jobfs=1gb
#PBS -l wd
# Load module, always specify version number.
module load gamess/2023-R1
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
INPUT="molecule1.inp"
OUTPUT=${INPUT%.*}.log
rungms $INPUT 00 $PBS_NCPUS >& $OUTPUT
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/docs-input.txt.
Three versions of the major GAMESS binary are provided. All of them are compiled with Intel Parallel Studio 2021.4.0 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 4.1.3. The distinctions between the binaries as follows:
- gamess.00.x - the default GAMESS MPI executable, built with GMS_LIBXC=true, NBO=true (NBO 7.0 support), VB2000=true, and other configurable GAMESS settings set as false
- gamess.01.x - the GAMESS MPI executable for MSUAUTO Coupled Cluster calculations (not parallelized in any way), built with GMS_MSUAUTO=true, and other configurable GAMESS settings set as false
- gamess.02.x - the GAMESS executable for methods supportive of hybrid MPI/OpenMP parallelism, built with GMS_OPENMP=true, GMS_LIBXC=true, NBO=true (NBO 7.0 support), VB2000=true, and other configurable GAMESS settings set as false.
IMPORTANT: the order of the 'rungms' script arguments set in accordance with what used in the GAMESS distribution. This means the following:
- The first argument is the name of input file.
- The second argument is the version of the executable in two digits (default is 00 which corresponds to use of gamess.00.x). To use an alternative executable, you must provide its version number as the second command-line argument to the script 'rungms', e.g.,
to use gamess.02.x you can modify the last line of the script above as
rungms $INPUT 02 $PBS_NCPUS >& $OUTPUT
- The third argument is the number of CPUS to use for computing. If not given, the default value equal to 1 will be used.
Note that GAMESS runs the conventional SCF algorithm by default . For modern day CPU architecture, the direct SCF algorithm is noticeably faster than conventional one. To invoke the direct SCF algorithm, users must specify
$SCF DIRSCF=.TRUE. $END
in the input file.
Authors: Ivan Rostov
Overview
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