<P>
Dear Manoj,<BR>
<BR>
Here is the script, for running parallel, which I am using. You may need to change it according to your machine-specifications. <BR>
--------------script for GROMACS 3.3.3-------------------------<BR>
#!/bin/bash<BR>
#PBS -l vmem=8gb<BR>
#PBS -l jobfs=10GB<BR>
<BR>
#PBS -l ncpus=4<BR>
#PBS -l software=gromacs<BR>
#PBS -l other=mpi<BR>
#PBS -wd<BR>
#PBS -q express<BR>
<BR>
module load intel-cc/10.0.023<BR>
module load intel-fc/10.0.023<BR>
module load gromacs/3.3.3<BR>
<BR>
grompp -np $PBS_NCPUS -f em.mdp -p topol.top -c conf.gro -o binary.tpr<BR>
mpirun mdrun -s binary.tpr -o traj1.trr -c out1.gro -g sim.log<BR>
<BR>
<BR>
<BR>
<BR>
<BR>
On Mon, 21 Jul 2008 Manoj Kumar Singh wrote :<BR>
>Hi,<BR>
><BR>
>I am new with Gromacs and I don't know how to submit job on cluster. I am<BR>
>looking for a PBS script. I am using cluster made of Intel Xeon CPU E5345.<BR>
>The mpi Gromacs has already been installed.<BR>
><BR>
>I will be very thankful for any response.<BR>
><BR>
>Manoj<BR>
</P>
<br><br>
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