File Name : openmp.cmd
#!/bin/bash
#@ output = test.out
#@ error = test.err
#@ job_type = MPICH
#@ class = Small
#@ node = 1
#@tasks_per_node = 8
#@ environment = COPY_ALL
#@ queue
Jobid=`echo $LOADL_STEP_ID | cut -f 6 -d .`
tmpdir=$HOME/scratch/job$Jobid
mkdir -p $tmpdir; cd $tmpdir
cp -R $LOADL_STEP_INITDIR/* $tmpdir
export OMP_NUM_THREADS=8
/sware/namd/NAMD_2.9_Linux-x86_64-ibverbs/namd2 inputfile > outfile
./a.out
mv ../job$Jobid $LOADL_STEP_INITDIR
In the command prompt, type the command, llsubmit openmp.cmd
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