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-- Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine. > From: case <case.biomaps.rutgers.edu> > Reply-To: AMBER Developers Mailing List <amber-developers.ambermd.org> > Date: Tue, 30 Mar 2010 14:34:49 -0400 > To: AMBER Developers Mailing List <amber-developers.ambermd.org> > Subject: Re: [AMBER-Developers] mmpbsa tests (perl and python) > > 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 mm_pbsa.pl) 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. > > ...thx...dac > > > _______________________________________________ > AMBER-Developers mailing list > AMBER-Developers.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber-developers _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Tue Mar 30 2010 - 22:00:03 PDT