Cluster:Running Gaussian in parallel: Difference between revisions
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Once you have the number of CPUs specified in the input file, make sure that your nodelist in GAUSS_LFLAGS is set properly. See [[Cluster:Gaussian_environment|Gaussian environment]] for details. | Once you have the number of CPUs specified in the input file, make sure that your nodelist in GAUSS_LFLAGS is set properly. See [[Cluster:Gaussian_environment|Gaussian environment]] for details. | ||
If you have a bunch of input files you want to modify, use the add_nproc.pl script in /cluster/generic/bin. First cd to the directory with your input files, and then do: | |||
perl /cluster/generic/bin/add_nproc.pl ''n'' | |||
where ''n'' is the number proecssors you want to run on. | |||
After that, fire it up with $g03root/bsd/g03l. | After that, fire it up with $g03root/bsd/g03l. | ||
Revision as of 14:59, 2 July 2005
Understand the distinction between nprocs and nprocl. nprocs is for a shared-memory (single-image) machine, whereas nprocl is for a distributed-memory (cluster) system. You want to use nprocl on all our computing systems.
Once you have the number of CPUs specified in the input file, make sure that your nodelist in GAUSS_LFLAGS is set properly. See Gaussian environment for details.
If you have a bunch of input files you want to modify, use the add_nproc.pl script in /cluster/generic/bin. First cd to the directory with your input files, and then do:
perl /cluster/generic/bin/add_nproc.pl n
where n is the number proecssors you want to run on.
After that, fire it up with $g03root/bsd/g03l.