Sorry Jason, I goofed.
I’m using MPI. The problem was in the input script. I did not use the correct mask, that is the same mask used in ante-mmpbsa.py as you had already suggested yesterday.
I apologise for “stealing” your time and I’m grateful for your help.
> On 13 May 2015, at 21:41, Jason Swails <jason.swails.gmail.com> wrote:
>
> 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 - 14:00:03 PDT
