[gmx-users] Re: Strange statistics when running parallel Gromacs

Dallas Warren dallas.warren at vcp.monash.edu.au
Wed Sep 25 23:41:50 CEST 2002


>          Please, I would like to know if someone had a similar problem  and
>appreciated any suggestion.

If you look in the archives for this emailing list, last week I posted some 
data on a system I am simulating.  It has about 42,000 atoms using PME and 
it is not worthwhile going past 4 nodes.  Some extra performance was 
achieved by increasing the PME order and the fourier grid spacing, as noted 
in the manual.  Also, the larger the system, the better that is parallelises.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
dallas.warren at vcp.monash.edu.au
+61 3 9903 9076
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