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Formaldehye2  job program
 

Formaldehye2 job program

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    Formaldehye2  job program Formaldehye2 job program Document Transcript

    • formaldehye2.input formaldehyde2.input . g09_2.job #!/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 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 formaldehyde2.input # Clean up scratch files by default /bin/rm -r $GAUSS_SCRDIR echo 'Job is done!'