dear sir, the command line we have used is as follows:
nohup /home/new/amber18/amber18/bin/mpirun -np 16
/home/new/amber18/amber18/bin/pmemd.MPI -o -i...(other options)
On Tue, Feb 23, 2021 at 6:12 PM David A Case <david.case.rutgers.edu> wrote:
> On Tue, Feb 23, 2021, Pranjal Bhuyan wrote:
>
> > MPI version of PMEMD must be used with 2 or more processors!
>
> What is the command line that you used? It should be something like this:
>
> mpirun -np 4 pmemd.MPI [....other options here ]
>
> [This might be different if a queueing system like slurm is used. Contact
> a
> system administrator for help in that case.]
>
> Here I chose 4 as the number of MPI threads. (Try short simulations with
> varying numbers of threads to get an idea of scaling for your system.)
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*Sincerely,*
*Pranjal Bhuyan*
*Research Scholar*
*Department of Chemistry*
*Cotton University*
*Guwahati-781001, Assam, India*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 23 2021 - 22:00:03 PST
