[gmx-users] pme_order and fourierspacing

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Fri Oct 4 11:08:42 CEST 2002

hi there,

It has been noted in the manual as well as here in the list, that
the scaling of pme in parallel execution can be improved by
increasing pme_order and fourierspacing.

I'm just playing around with the values a little bit, but I'm
not quite sure which is the best option.
I just tried

pme_order = 8 / fourierspacing = 0.48


pme_order =10 / fourierspacing = 1.20

but i doesn't see to make much of a difference.

Is this dependent on the number of atoms or the system size? (my test system
contains 14000 atoms in (10nm)^3)

Which values do you usally choose?

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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