[gmx-developers] mdrun not working with VERSION 3.3_beta_20050202

[Florian Haberl]

Hi,

On Monday 14 February 2005 17:07, David van der Spoel wrote:
> > With more than 1cpu benchmarks always died with an error msg:
> >
> > [quote]
> > -------------------------------------------------------
> > Program mdrun, VERSION 3.3_beta_20050202
> > Source code file: ns.c, line: 314
> >
> > Fatal error:
> > ns.c, 315: Negative number of short range atoms.
> > Call your Gromacs dealer for assistance.
> > -------------------------------------------------------
>
> I just committed a patch for this problem. Please update src/mdlib/ns.c

after recompiling new cvs snapshot with mpi version on itanium 2, it runs 
without probs (will post them later), are you also interested in benchmark 
results for double precision?


http://www.gromacs.org/pipermail/gmx-users/2004-December/013648.html


Greetings, 

Florian

-- 
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 Florian Haberl                            Universitaet Erlangen/
 Computer-Chemie-Centrum    Nuernberg
                                                      Naegelsbachstr. 25
                                                      D-91052 Erlangen
  Mailto: florian.haberl AT chemie.uni-erlangen.de
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