Yes, you are absolutely right, the lmod tests are broken. Energies
should not be zero. This is the first time I see this.
Istvan
Quoting Daniel Roe <daniel.r.roe.gmail.com>:
> Hi,
>
> On Tue, Aug 7, 2012 at 12:24 PM, <istvan.kolossvary.hu> 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.
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-9119 (Fax)
>
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Received on Tue Aug 07 2012 - 13:00:03 PDT
