[gmx-users] pme_order and fourierspacing
christoph.freudenberger at chemie.uni-ulm.de
Fri Oct 4 11:08:42 CEST 2002
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?
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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