[gmx-users] grompp -np option
nmoore at physics.umn.edu
Fri Jun 10 17:32:32 CEST 2005
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?
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