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cluster:97 [2012/02/16 14:03] hmeij |
cluster:97 [2012/02/16 14:06] hmeij |
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* [[http:// | * [[http:// | ||
+ | |||
+ | ==== Sample ==== | ||
+ | |||
+ | Using MYSANSCRATCH with gaussian jobs (you can use any queue but hp12 will be the fastest): | ||
+ | |||
+ | < | ||
+ | #!/bin/bash | ||
+ | #BSUB -q hp12 | ||
+ | #BSUB -o out | ||
+ | #BSUB -e err | ||
+ | #BSUB -J test | ||
+ | # job slots: change both lines, also inside gaussian.com | ||
+ | #BSUB -n 8 | ||
+ | #BSUB -x | ||
+ | |||
+ | # unique job scratch dirs | ||
+ | MYSANSCRATCH=/ | ||
+ | MYLOCALSCRATCH=/ | ||
+ | export MYSANSCRATCH MYLOCALSCRATCH | ||
+ | |||
+ | # cd to remote working dir | ||
+ | cd $MYSANSCRATCH | ||
+ | pwd | ||
+ | |||
+ | # environment | ||
+ | export GAUSS_SCRDIR=" | ||
+ | export g09root="/ | ||
+ | . $g09root/ | ||
+ | |||
+ | # stage input data | ||
+ | rm -rf ~/ | ||
+ | cp ~/ | ||
+ | |||
+ | # run | ||
+ | time g09 < gaussian.com > gaussian.log | ||
+ | |||
+ | # save results | ||
+ | cp gaussian.log ~/ | ||
+ | |||
+ | |||
+ | </code. | ||
\\ | \\ | ||
**[[cluster: | **[[cluster: |