|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.|
|Description: PC GAMESS/Firefly|
|SHARCNET Package information: see FIREFLY software page in web portal|
|Full list of SHARCNET supported software|
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.
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
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
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
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.
None at this time ...
o Firefly and PC GAMESS Homepage