Difference between revisions of "Cluster:Gaussian"

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Web interface: [[WebMO]]
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== Older notes, c. 2005 ==
* [[Cluster:Gaussian environment|Gaussian environment]]
* [[Cluster:Running Gaussian in parallel|Running Gaussian in parallel]]
* [[Cluster:Gaussian PBS script|Sample Gaussian PBS script]]
=== Gaussian environment ===
I use this in my .bashrc:
        export GAUSS_EXEDIR=/cluster/bazaar/software/g03
        export GAUSS_LFLAGS='-nodelist "b0 b1" -opt "Tsnet.Node.lindarsharg: ssh " -mp 2'
        export GAUSS_SCRDIR=/tmp
        export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/cluster/bazaar/software/g03
        export g03root=/cluster/bazaar/software
        export PATH=$PATH:/cluster/bazaar/software/g03
Seems to work, although you might want to tweak the node list.
=== Running Gaussian in parallel ===
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
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>.
=== Sample Gaussian PBS script ===
This is a sample PBS script for Gaussian:
#PBS -N gaussian_test061.com_nodes=2:ppn=2
#PBS -o /cluster/home/skylar/bazaar/gaussian_nodes2/test061.com.out
#PBS -e /cluster/home/skylar/bazaar/gaussian_nodes2/test061.com.err
#PBS -q batch
#PBS -m abe
#PBS -l nodes=2:ppn=2
/cluster/bazaar/software/g03/bsd/g03l < /cluster/bazaar/software/g03/tests/com_smp4/test061.com > /cluster/home/skylar/bazaar/gaussian_nodes2/test061.com.log
exit $!

Latest revision as of 12:40, 22 August 2021