[gmx-users] Subject: Re: how to avoid multiple 'aprun' on batch job script?

[Mark Abraham]

Hi,

Please see
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations and try
things out. We can't bless everybody's scripts...

Mark

On Mon, 11 May 2015 15:30 Satyabrata Das <satyabratad04 at gmail.com> wrote:

> Dear Dr. Mark Abraham,
> Thank you for all the suggestions.
> I have a query now about the 'mdrun' restart command line:
>
> First run:
> export OMP_NUM_THREADS=2
> aprun -n 144 -N 24 -j1 mdrun_mpi -npme 48 -maxh 24 -v -deffnm simu-100ns
> (simu-100ns.tpr for whole 100ns)
>
> Restart-1,2,3...etc:
> export OMP_NUM_THREADS=2
> aprun -n 144 -N 24 -j1 mdrun_mpi -npme 48 -maxh 24 -cpi simu-100ns.cpt
> -append -v -deffnm simu-100ns
>
> Is it correct?
> Kindly confirm the correctness of restart command line and suggest any
> modification
> if required.
>
> With best regards,
>
> Satyabrata Das
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