> nstlist is more directly related to dt, and is often connected to the force > field, as well. Values of 5-10 are standard. Setting nstlist = 1 is > usually only necessary for EM, not MD. Excessive updating of the neighbor > list can result in performance loss, I believe.
Not only can, but it surely will. If you use nstlist=1 instead of say 10 which is a common value, you essentially increase the neighbor search cost by a factor of 10. As neighbor search contributes 6-8% to a typical PME runtime (nstlist=10), that will be up to around 30-40% with nstlist=1. -- Szilárd -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
