> I think going slowly here, and checking each step on
> 1,2,4, etc cpus will be essential to establishing correct behavior.
I tried this yesterday for constant volume for 25 ps : got nice
agreement between amber11(ifort) 1-4 cpus, amber8(ifort) on 4 cpus
and amber11(gfortran) on 1 cpu. I did not try minimization though.
Received on Fri Dec 05 2008 - 14:29:01 PST
