From Documentation
Jump to: navigation, search
Note: Some of the information on this page is for our legacy systems only. The page is scheduled for an update to make it applicable to Graham.
FIREFLY
Description: PC GAMESS/Firefly
SHARCNET Package information: see FIREFLY software page in web portal
Full list of SHARCNET supported software


Introduction

The PC GAMESS/Firefly is an ab initio and DFT computational chemistry program developed to offer high performance on Intel-compatible x86, AMD64, and EM64T processors. The PC GAMESS/Firefly package is being developed by the PC GAMESS/Firefly Project Team. The project coordinator and leading developer is Dr. Alex A. Granovsky.

Version Selection

GamessFirefly-7.1.G is available on requin cluster only. To use it, first add the module load line in your .bash_profile file

module load gamessfirefly/7.1G

Job Submission

The format to submit a gamessfirefly job is

sqsub -q mpi -n #(No. of CPUs) -r #(estimate time) -o output firefly -i input workDir tmpDir

For example, to run a 4-cpu 1 week long job (bench01.inp) from your work directory:

sqsub -q mpi -n 4 -r 7.0d -o bench01.out firefly -i bench01.inp /work/yourid/gamessfirefly/test /work/yourid/gamessfirefly/test

Example Job

Since to type the directory path may be tedious, you can write a script ‘gfirefly-run’ like this:

#!/bin/bash
#script to run Gamess/Firefly
#
#define work and tmp directories:
workDir=`pwd`
tmpDir=`pwd`
exes=“/opt/sharcnet/gamessfirefly/7.1G/bin/firefly”
#
cd $workDir
#
#submit job, for example, a 4-cpu mpi job with input bench01.inp and output bench01.out
sqsub -q mpi -n 4 -r 7.0d -o bench01.out $exes -i bench01.inp $workDir $tmpDir

then run the script from command line

./gfirefly-run

To run another input/output job, you have to modify the ‘gfirefly-run’ script in the sqsub line.

An input (bench01.inp) and run example can be found in /opt/sharcnet/gamessfirefly/7.1.F/test. When run a job, it generates 3 files: DICTNRY.0000, input and PUNCH, in addition to the output. You have to remove the PUNCH file before running another job in the same directory.

General Notes

None at this time ...

References

o Firefly and PC GAMESS Homepage
http://classic.chem.msu.su/gran/gamess/index.html