[gmx-users] Gromacs slow for 23000 atom DPPC bilayer on a (1 x 4) node: 50 ps in 10 hours
Mark.Abraham at anu.edu.au
Wed Mar 26 01:50:08 CET 2008
maria goranovic wrote:
> An update:
> Using a 4th order PME spline resulted in ~ 15 % increase in efficiency.
> Thank you, Carsten.
As you can see in some of the original PME papers, tweaking the
parameters can give about an order of magnitude variation in the
approximation error for given computational cost, or similar variation
in cost for a given error. pme_order = 6 works best on my hardware for
error that I found acceptable.
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