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--- cluster:134 [2014/08/20 13:22]
hmeij
+++ cluster:134 [2014/08/21 16:00]
hmeij
@@ Line 170: / Line 170: @@
 |25,000|8|00:58:01|
+==== MPI ====
+With sbatch there is no need for a wrapper script, slurm figures it all out.
+<code>
+#!/bin/bash
+#/share/apps/lsf/slurm_prolog.pl
+#SBATCH --job-name="MPI"
+#SBATCH --ntasks=8
+#SBATCH --begin=now
+# unique job scratch dir
+#export MYLOCALSCRATCH=/localscratch/$SLURM_JOB_ID
+#cd $MYLOCALSCRATCH
+echo "$SLURMD_NODENAME JOB_PID=$SLURM_JOB_ID"
+rm -rf err out logfile mdout restrt mdinfo
+export PATH=/share/apps/openmpi/1.2+intel-9/bin:$PATH
+export LD_LIBRARY_PATH=/share/apps/openmpi/1.2+intel-9/lib:$LD_LIBRARY_PATH
+which mpirun
+mpirun /share/apps/amber/9+openmpi-1.2+intel-9/exe/pmemd -O -i inp/mini.in -p 1g6r.cd.parm -c 1g6r.cd.randions.crd.1 -ref 1g6r.cd.randions.crd.1
+#/share/apps/lsf/slurm_epilog.pl
+</code>
 \\
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