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

[Erik Lindahl]

Hi Florian,

David is currently running some tests on the Thunder system at LLNL,  
but since both compilers and CPUs might differ a bit I'm certainly  
interested in both single and double precision results to make sure  
we're not having performance problems anywhere (e.g. due to different  
cache latencies, the ia64 code is pretty sensitive to that).

Cheers,

Erik

On Feb 15, 2005, at 1:54 PM, Florian Haberl wrote:

> 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
>
> --  
> ----------------------------------------------------------------------- 
> --------
>  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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