[gmx-users] grompp -np option

[Nathan Moore]

So MAXNODES is defined in
include/types/simple.h:
with
#define MAXNODES 256

Can this definition be changed without code failure/corruption?

NT


> 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?
>
> regards,
>
> NT Moore
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