On Wed, May 13, 2015 at 3:28 PM, George Tzotzos <gtzotzos.me.com> wrote:
> Thanks Jason,
>
> No, I’m not using serial. I recompiled the whole lot.
>
> mmpbsa.py.MPI now runs properly. I’ve already run it successfully once
> after generating prmtop files via ante-mmpbsa.py (see the 1st sentence of
> my email below).
>
> That’s why I’m in the dark now.
>
But your email said you were running:
mpirun -np 12 MMPBSA.py ...
Even if you got the parallel install of MMPBSA.py working, you're not using
the MPI version in the above command. You're just running 12 copies of the
serial version that collide with each other...
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed May 13 2015 - 13:00:03 PDT
