Difference between revisions of "Cluster:Running Gaussian in parallel"
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| − | Understand the distinction between <tt>nprocs</tt> and <tt>nprocl</tt>. <tt>nprocs</tt> is for a shared-memory (single-image) machine, whereas <tt>nprocl</tt> is for a distributed-memory (cluster) system. You want to use <tt>nprocl</tt> on all our computing systems. | + | Understand the distinction between <tt>nprocs</tt> and <tt>nprocl</tt>. <tt>nprocs</tt> is for a shared-memory (single-image) machine, whereas <tt>nprocl</tt> is for a distributed-memory (cluster) system. You want to use <tt>nprocl</tt> on all our computing systems. For example, if you want to run on eight processes (four nodes), add a line like this |
| − | + | %nprocl=8 | |
| − | After that, fire it up with $g03root/bsd/g03l. | + | to your input file. You should then specify <tt>qsub -l nodes=4:ppn=2 ''script''</tt> on the command line to submit your PBS script with a requirement of four dual-processor machines. |
| + | |||
| + | Once you have the number of CPUs specified in the input file, make sure that your nodelist in GAUSS_LFLAGS is set properly. See [[Cluster:Gaussian_environment|Gaussian environment]] for details. | ||
| + | |||
| + | If you have a bunch of input files you want to modify, use the add_nproc.pl script in /cluster/generic/bin. First cd to the directory with your input files, and then do: | ||
| + | |||
| + | perl /cluster/generic/bin/add_nproc.pl ''n'' | ||
| + | |||
| + | where ''n'' is the number proecssors you want to run on. | ||
| + | |||
| + | After that, fire it up with <tt>$g03root/bsd/g03l</tt>. | ||
Latest revision as of 15:04, 5 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. For example, if you want to run on eight processes (four nodes), add a line like this
%nprocl=8
to your input file. You should then specify qsub -l nodes=4:ppn=2 script on the command line to submit your PBS script with a requirement of four dual-processor machines.
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.
