Hi,
The GB 304 atoms TRPCage GPU benchmark emits
'Must have 32x more atoms than processors!'
when run on 8 nodes with 2 gpus each.
Based on comments in gb_parallel.F90, this looks arbitrary.
Has anyone tried the benchmark after disabling this check ?
Alternatively, do we have a canned protocol for creating a distant
dimer ? This would appear to be easy work for leap's translate
and combine commands. This is for benchmarking but i still want to
be cagey enough to avoid blow up, eg, spacetime folding as in a binary
neutron star death spiral: https://apod.nasa.gov/apod/ap171016.html
so advice on the distance, other comments, and suggestions are welcome.
That benchmark appears to stem from
http://ambermd.org/tutorials/basic/tutorial3/index.php
?
thanks,
scott
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 29 2021 - 18:30:02 PDT
