Cluster:Running Gaussian in parallel - Revision history

Skylar at 19:04, 5 July 2005

2005-07-05T19:04:35Z

← Older revision		Revision as of 19:04, 5 July 2005
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	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:		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''		perl /cluster/generic/bin/add_nproc.pl ''n''

	where ''n'' is the number proecssors you want to run on.		where ''n'' is the number proecssors you want to run on.

	After that, fire it up with $g03root/bsd/g03l.		After that, fire it up with <tt>$g03root/bsd/g03l</tt>.

Skylar at 19:04, 5 July 2005

2005-07-05T19:04:10Z

← Older revision		Revision as of 19:04, 5 July 2005
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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

			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.		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.

Skylar at 14:59, 2 July 2005

2005-07-02T14:59:11Z

← Older revision		Revision as of 14:59, 2 July 2005
Line 2:		Line 2:

	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.

Skylar at 16:03, 1 July 2005

2005-07-01T16:03:12Z

← Older revision		Revision as of 16:03, 1 July 2005
Line 1:		Line 1:
	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.

	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 environemnt~~\|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.

	After that, fire it up with $g03root/bsd/g03l.		After that, fire it up with $g03root/bsd/g03l.

Skylar at 16:01, 1 July 2005

2005-07-01T16:01:20Z

New page

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.

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 environemnt|Gaussian environment]] for details.

After that, fire it up with $g03root/bsd/g03l.