Re: [AMBER] MMPBSA Job Parallel Running

From: Guqin Shi <shi.293.osu.edu>
Date: Fri, 15 Jan 2016 09:29:36 -0500

I see. I will wait for the new AmberTools. Thank you for all the work!!

Best,
Guqin

2016-01-14 22:57 GMT-05:00 Jason Swails <jason.swails.gmail.com>:

> On Thu, Jan 14, 2016 at 11:47 AM, Guqin Shi <shi.293.osu.edu> wrote:
>
> > Hi Jason,
> >
> > thanks for the help and file. The only problem is...the whole package is
> > installed on a Super Computer Center and I have no access to either
> > installation or update... I will contact them to see what I could do...
> >
>
> ‚ÄčOK. Well I'm fairly confident that the change that I made will resolve
> these problems. It really *should* have been calling MPI_Finalize, but
> wasn't. Now that it is, there's no excuse for a working MPI implementation
> to hang at the end of a MMPBSA.py job. (That doesn't mean it *won't*, it
> just means that if it does, I will blame the MPI implementation instead of
> MMPBSA.py.)
>
> As this is more of an annoyance than a critical issue, I think we'll just
> wait for AmberTools 16 to come out in a few months rather than trying to
> push through an update to AmberTools 15. (By the way, the patch I sent
> earlier was problematic -- it used MPI.Finalize() instead of
> MPI.COMM_WORLD.Finalize()).
>
> All the best,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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> AMBER.ambermd.org
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>



-- 
Guqin SHI
The Ohio State University
College of Pharmacy
500 W. 12th Ave.
Columbus, OH, 43210
(614)688-3531
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Received on Fri Jan 15 2016 - 07:00:03 PST
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