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--- cluster:134 [2014/08/20 17:22]
hmeij
+++ cluster:134 [2014/08/22 13:05] (current)
hmeij [MPI]
@@ 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>
+When submitted we see
+<code>
+             JOBID PARTITION     NAME     USER ST       TIME  NODES NODELIST(REASON)
+      test      MPI    hmeij  R       0:05      8 v[1-8]
+</code>
+Dumping the environment we observe some key parameters
+<code>
+SLURM_NODELIST=v[1-8]
+SLURM_JOB_NAME=MPI
+SLURMD_NODENAME=v1
+SLURM_NNODES=8
+SLURM_NTASKS=8
+SLURM_TASKS_PER_NODE=1(x8)
+SLURM_NPROCS=8
+SLURM_CPUS_ON_NODE=1
+SLURM_JOB_NODELIST=v[1-8]
+SLURM_JOB_CPUS_PER_NODE=1(x8)
+SLURM_JOB_NUM_NODES=8
+</code>
+And in the slurmjob.log file
+<code>
+JobId=902245 UserId=hmeij(8216) GroupId=its(623) \
+Name=MPI JobState=COMPLETED Partition=test TimeLimit=UNLIMITED \
+StartTime=2014-08-21T15:55:06 EndTime=2014-08-21T15:57:04 \
+NodeList=v[1-8] NodeCnt=8 ProcCnt=8 WorkDir=/home/hmeij/1g6r/cd
+</code>
 \\
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