[gmx-developers] Gromacs 3.3.4 PME energies keep changing with longer cutoffs

Mark Abraham Mark.Abraham at anu.edu.au
Thu Feb 18 03:24:52 CET 2010

I now observe you're using 3.3.4. The general nature of my comments 
still applies, but your npme is the number of cpus. You'll get 
substantially better performance from 4.0.7 unless you need 3.3.4 for 
some kind of scientific continuity.


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