Re: [AMBER] issue running AMBER on double sockets hexa cores

From: case <>
Date: Mon, 16 Sep 2013 17:32:55 -0400

On Mon, Sep 16, 2013, Pascal Bonnet wrote:
> Here is the command line:
> mpirun -np X $AMBERHOME/bin/sander.MPI -O -i ../mdin -o mdout -p
> ../prmtop -c ../inpcrd (with X=1 to 12)

Parallel scaling (and general performance) of sander.MPI is much poorer
than for pmemd.MPI. You should be using the latter if at all possible.


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Received on Mon Sep 16 2013 - 15:00:02 PDT
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