Curcumin job file
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This script runs a Gaussian 09 quantum chemistry calculation using 2 CPUs on a single compute node. It sets up the environment, runs the calculation using the methane2.input file, and cleans up scratch files when finished. The calculation is small and only uses one fourth of the node's resources.
Curcumin job file
- 1. #!/bin/csh # This script runs a 2-cpu (core) Gaussian 09 job # with the 2 cpus packed onto a single compute node. # This job uses only one fourth of an 8-core compute # node (2 cores, 1 quarter memory, 1 quarter scratch disk). # The methane2.input deck in this directory is configured # to work with these resources, although this methane # computation is really too small to make use of even # one fourth of a node. To increase the resources used # (cpus memory, or disk) change the '-l select' line here # and the parameter values at the head of the Gaussian # input deck. #PBS -q production_gau #PBS -N gaussian_job #PBS -l select=1:ncpus=2:mem=3840mb:lscratch=200gb #PBS -l place=free #PBS -V # Find out name of master execution host (compute node) echo -n ">>>> PBS Master compute node is: " hostname # set up G09 environment and scratch directory setenv g09root /share/apps/gaussian
- 2. setenv MY_SCRDIR `whoami;date '+%m.%d.%y_%H:%M:%S'` setenv MY_SCRDIR `echo $MY_SCRDIR | sed -e 's; ;_;'` setenv GAUSS_SCRDIR /state/partition1/g09_scr/${MY_SCRDIR}_$$ mkdir -p $GAUSS_SCRDIR echo $GAUSS_SCRDIR source $g09root/g09/bsd/g09.login # You must explicitly change to your working directory under PBS cd $PBS_O_WORKDIR $g09root/g09/g09 Curcumin2.input # Clean up scratch files by default /bin/rm -r $GAUSS_SCRDIR echo 'Job is done!'