[gmx-users] grompp -np option
nmoore at physics.umn.edu
Fri Jun 10 17:42:42 CEST 2005
So MAXNODES is defined in
#define MAXNODES 256
Can this definition be changed without code failure/corruption?
> Is the limit of -np to no more that 256 hard-coded into grompp for a
> specific reason? Is it a simple change to the code (I havn't looked)?
> More generally, is there much understanding of the "optimum" number of
> atoms each node should have for peak performance in a parallel job? eg if
> I have two systems, one with 5,000 atoms, and another with 500,000 atoms,
> would they both be split up into blocks of 1000 atoms/compute node for
> optimum (minimum real time) performace?
> NT Moore
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users