[gmx-users] REMD multi core for each replica
sebastian.waltz at physik.uni-freiburg.de
Tue May 10 11:53:09 CEST 2011
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.
it is this sentence:
The number of cores (and the |-np| flag for mdrun
GROMACS prior to version 4.0) must agree with the number of .tpr
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
<http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun> to work.
and the example below on this page
Thanks for your fast response
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