Index of /examples/chemistry/firefly

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[DIR] Parent Directory - [   ] firefly_job.qsub 19-Nov-2015 11:27 577 [   ] input 13-Oct-2015 14:08 2.2K

Firefly

To run Firefly at the command line using a single core:

scc4% module load firefly/8.1.1
scc4% firefly -i input -t LOCAL_SCRATCH_DIRECTORY > example.out

The -t flag directs firefly to use the specified directory for temporary files. You should replace the placeholder LOCAL_SCRATCH_DIRECTORY with a directory somewhere on the local disk (e.g. /scratch/...) to avoid excessive network communication with the fileserver. (Note: for batch jobs, you can use the environment variable TMPDIR, which points to a unique directory for the job on the local disk.)

To run Firefly at the command line using 4 cores:

scc4% module load firefly/8.1.1
scc4% mpirun -np 4 firefly -i input -t LOCAL_SCRATCH_DIRECTORY > example.out

To submit a job that runs Firefly with 4 cores, execute the command:

scc4% qsub firefly_job.qsub -i input


Manual for Firefly:
http://classic.chem.msu.su/gran/gamess/manuals.html