Re: [AMBER-Developers] final (!?!) release candidate for Amber11

From: David A. Case <>
Date: Tue, 20 Apr 2010 03:30:27 -0400

On Mon, Apr 19, 2010, MengJuei Hsieh wrote:
> I conclude that it's not possible to allocate that much memory in cygwin, so
> I suggest we could probably change the "arcres" values in mmpbsa_py and
> mm_pbsa from the default 1/16 to a coarser 1/8. But the question is, can we
> still modify the programs/test cases at this point?

I think it is better for cygwin users to understand that mmpbsa calculations
may/will fail for lack of memory, than to twiddle up the test cases to make
everything "look good". I would really like to discourage people from
thinking that cygwin is a good platform for Amber.

> Although we don't encourage the use of "maxarcdot", I do have to add an
> extra checking to avoid out of boundary access of those array. Here I
> attached the patch.

Is this related to the test case? Or is it a general safety patch?


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Received on Tue Apr 20 2010 - 01:00:02 PDT
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