Re: [AMBER-Developers] mmpbsa tests (perl and python)

From: case <>
Date: Tue, 30 Mar 2010 14:34:49 -0400

On Tue, Mar 30, 2010, Jason Swails wrote:
> >
> > The mm-pbsa test seems to need a lot of memory (1.2 Gbyte or so).  Does
> > this seem correct to others?  It won't run on my laptop -- is there any easy
> > way to reduce the size requirement?
> I think this has to do with istrng in PBSA. For the mm-pbsa tests (if
> you're talking about that use a non-zero ionic strength,
> perhaps try changing it to zero and running again to see if it
> changes? Perhaps it will help narrow down this problem. I gave some
> files to Mengjuei to look at in regards to this.

I don't know either mmpbsa script, nor have time to learn right now. So, if
anyone can pitch in with changes, I would appreciate it. FWIW, I get very
similar errors running the python mmpbsa test case: sander tries to malloc
about 1.2 Gbytes of memory and fails on my laptop.


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Received on Tue Mar 30 2010 - 12:00:03 PDT
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