Re: [AMBER-Developers] Trajectory Writes During Xmin

From: Daniel Roe <>
Date: Tue, 7 Aug 2012 13:26:27 -0600


On Tue, Aug 7, 2012 at 12:24 PM, <> wrote:
> Of course I mean the core XMIN and LMOD libraries, the
> top level wrappers are part of Amber and that would be the place to
> implement any of your options.

I haven't implemented anything - I'm just reporting what sander
currently does. In my opinion the behavior counts as a bug.

> As for the LMOD tests, they are
> expected to be different on different architectures, etc., in terms of
> the few steps these tests involve, but they should look qualitatively
> similar, which of course is difficult to do with diff. I believe we
> have a comment regarding this in the test.lmod output.

There is definitely something wrong with the output (see below and
attached diffs); zeroes are printed for all of the LMOD energies. I
haven't dug too deep into it so I don't know if this is just an output
formatting issue or if something deeper is wrong.


Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-9119 (Fax)

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Received on Tue Aug 07 2012 - 12:30:03 PDT
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