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 Thanks for your fast response Sebastian
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