Difference between revisions of "Gaussian"
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| − | ''' | + | '''Environment Variables to submit jobs on Magus''' |
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| + | The required environment variables are already set at the global level and hence nothing specific is required. | ||
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| + | '''Sample Script file to Submit Gaussian jobs on Magus. ''' | ||
#!/bin/bash | #!/bin/bash | ||
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#BSUB -o %J.out | #BSUB -o %J.out | ||
#BSUB -n 32 | #BSUB -n 32 | ||
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source /snufs/apps/Gaussian/g09/gauss.sh | source /snufs/apps/Gaussian/g09/gauss.sh | ||
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INPUT_FILE=/snufs/home/deepak/gaussian/A1_II.com; | INPUT_FILE=/snufs/home/deepak/gaussian/A1_II.com; | ||
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#Do not change anything below this line | #Do not change anything below this line | ||
| − | LINDA=`cat $LSB_DJOB_HOSTFILE | uniq | tr '\n' "," | sed 's|, | + | LINDA=<code>`cat $LSB_DJOB_HOSTFILE | uniq | tr '\n' "," | sed 's|,$</code> |
NODECOUNT=`cat $LSB_DJOB_HOSTFILE | uniq | wc -l` | NODECOUNT=`cat $LSB_DJOB_HOSTFILE | uniq | wc -l` | ||
## Appendinglinda worker configration in INPUT FILE | ## Appendinglinda worker configration in INPUT FILE | ||
Revision as of 01:38, 8 August 2015
Gaussian 09
Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
Gaussian Users Reference
http://www.gaussian.com/g_tech/g_ur/g09help.htm
Environment Variables to submit jobs on Magus
The required environment variables are already set at the global level and hence nothing specific is required.
Sample Script file to Submit Gaussian jobs on Magus.
#!/bin/bash
#BSUB -J g09linda
#BSUB -q med_hsw
#BSUB -e %J.err
#BSUB -o %J.out
#BSUB -n 32
source /snufs/apps/Gaussian/g09/gauss.sh
INPUT_FILE=/snufs/home/deepak/gaussian/A1_II.com;
#Do not change anything below this line
LINDA=`cat $LSB_DJOB_HOSTFILE | uniq | tr '\n' "," | sed 's|,$
NODECOUNT=`cat $LSB_DJOB_HOSTFILE | uniq | wc -l`
## Appendinglinda worker configration in INPUT FILE
NPROCSHARED=`expr ${LSB_DJOB_NUMPROC} / $NODECOUNT`
echo %NProcShared= $NPROCSHARED > $INPUT_FILE.$LSB_JOBID
echo %LindaWorkers=$LINDA >> $INPUT_FILE.$LSB_JOBID
cat $INPUT_FILE >> $INPUT_FILE.$LSB_JOBID
env > log.env
g09 $INPUT_FILE.$LSB_JOBID
