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--- cluster:97 [2012/02/16 14:03]
hmeij
+++ cluster:97 [2012/02/16 14:07]
hmeij [Sample]
@@ Line 70: / Line 70: @@
   * [[http://greentail.wesleyan.edu:81/iozone/greentail/report_home|report_home]]
+==== Sample ====
+Using MYSANSCRATCH with gaussian jobs (you can use any queue but hp12 will be the fastest):
+<code>
+#!/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=/sanscratch/$LSB_JOBID
+MYLOCALSCRATCH=/localscratch/$LSB_JOBID
+export MYSANSCRATCH MYLOCALSCRATCH
+# cd to remote working dir
+cd $MYSANSCRATCH
+pwd
+# environment
+export GAUSS_SCRDIR="$MYSANSCRATCH"
+export g09root="/share/apps/gaussian/g09root"
+. $g09root/g09/bsd/g09.profile
+# stage input data
+rm -rf ~/gaussian/err ~/gaussian/out*
+cp ~/gaussian/gaussian.com .
+# run
+time g09 < gaussian.com > gaussian.log
+# save results
+cp gaussian.log ~/gaussian/output.$LSB_JOBID
+</code>
 \\
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