Re: [AMBER-Developers] SEBOMD sebomd/DC/water32 test failing in serial/parallel for RC2

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 21 Mar 2014 08:21:01 -0600

Attached...let me know if you need anything else.

-Dan


On Fri, Mar 21, 2014 at 2:42 AM, Gerald Monard <
Gerald.Monard.univ-lorraine.fr> wrote:

> Hi,
>
> Can you add in the &sebomd namelist "screen = 2," for both md.in and
> min.in, and send me the outputs?
> I have access to PGI 10.4 compilers. I'm gonna test to see if I can
> reproduce the problem.
>
> Gerald.
>
> On 03/20/2014 10:55 PM, Daniel Roe wrote:
> > FYI:
> >
> > The sebomd/DC/water32 test fails for me in serial and in parallel using
> pgi
> > 13.4 compilers, mvapich 1.7. The serial test has significant diffs. The
> > parallel test hangs forever on the min.csh script, right after the first
> > step energy is printed.
> >
> > Relevant files attached.
> >
> > -Dan
> >
> >
> >
> >
> >
> > _______________________________________________
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> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
> >
>
> --
>
> ____________________________________________________________________________
>
> Prof. Gerald MONARD
> SRSMC, Université de Lorraine, CNRS
> Boulevard des Aiguillettes B.P. 70239
> F-54506 Vandoeuvre-les-Nancy, FRANCE
>
> e-mail : Gerald.Monard.univ-lorraine.fr
> tel. : +33 (0)383.684.381
> fax : +33 (0)383.684.371
> web : http://www.monard.info
>
>
> ____________________________________________________________________________
>
>
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> http://lists.ambermd.org/mailman/listinfo/amber-developers
>



-- 
-------------------------
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) 585-6208 (Fax)



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Received on Fri Mar 21 2014 - 07:30:02 PDT
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