[gmx-users] REMD multi core for each replica

Mark Abraham Mark.Abraham at anu.edu.au
Tue May 10 12:09:06 CEST 2011

On 10/05/2011 7:53 PM, SebastianWaltz wrote:
> Hi Mark,
> On 05/10/2011 11:34 AM, Mark Abraham wrote:
>> On 10/05/2011 5:36 PM, SebastianWaltz wrote:
>>> Dear GROMACS users,
>>> I wonder if it is not possible to use more than 1 core (according to 
>>> the
>>> manual) for each replica using GROMACS 4.0.x?
>> You can use more than one core per replica  from 4.0 onwards.
>>> In the manual is written that the number of cores defined by the -np
>>> option of mpirun has to be the same as the number of replicas.
>> What text makes you think this? I can't see any, but if there is, it 
>> should be fixed.
>> Mark
> it is this sentence:
> The number of cores (and the |-np| flag for mdrun 
> <http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun> for 
> GROMACS prior to version 4.0) must agree with the number of .tpr 
> <http://www.gromacs.org/Documentation/File_Formats/Topology_%28.tpr%29_File> 
> files (i.e., 10 for the above general example using |prefix_0.tpr| 
> through |prefix_9.tpr|). Nomenclature for the input files is critical 
> to getting mdrun 
> <http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun> to work.
> and the example below on this page
> http://www.gromacs.org/Documentation/How-tos/REMD

That text is on the *webpage*, as distinct from the PDF *manual*. 
Unfortunately you led me to look in the wrong place...

I've updated the webpage at the above URL.

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