GAMESS-US
Overview
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
Version September 30th 2018 R3 is installed on the CSF it was compiled with Intel 17 and OpenMPI 3.1
Restrictions on use
This software has a license agreement by which all users must abide. It should be noted that:
- the Gordon research group at Ames Laboratory/Iowa State University are the developers and have exclusive distribution rights
- you must not copy, decompile, reverse engineer or disassemble the software
- you must not make derivative works of the software or incorporate any portion of the software into other programs without the permission of the developers
- you must cite your usage of the software as per the official documentation
A copy of the license agreement is also available on the CSF at /opt/apps/apps/intel-17.0/gamess-us/
Access to the source code is not permitted on the CSF.
To use the software you must be added to the relevant software group. Please email its-ri-team@manchester.ac.uk confirming that you have read the above T&Cs and the license and that your work will be in line with them or if you are unsure please ask.
Set up procedure
To access the software you must first load the modulefile:
module load apps/intel-17.0/gamess-us/2018Sep30
We now recommend that you do this as part of your jobscript – see below.
Running the application
Please do not run GAMESS-US on the login node. Jobs should be submitted to the compute nodes via batch.
GAMESS-US provides a script called ‘rungms’ to execute the binary application. You call the script:
rungms JOB VERNO NCPUS PPN>& JOB.log &
JOB is the name of the 'JOB.inp' file to be executed,
VERNO is the number of the executable you chose; 01 for the OpenMPI version,
NCPUS is the number of processors to be used, or the name of
a host list file.
PPN is the number of processors per node -- only for mpi jobs
Please note that NCPUS and PPN is doubled in the script (compute processes + data servers), please provide a number half of what you requested!
Parallel batch job submission
#!/bin/bash --login #$ -S /bin/bash #$ -cwd # Job runs in current directory (where you run qsub) #$ -V # Job inherits environment (settings from loaded modules etc) #$ -pe smp.pe 8 module load apps/intel-17.0/gamess-us/2018Sep30 rungms exam01 01 4 4 >& exam01.log
Further info
Updates
None.