[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5

Steven Neumann s.neumann08 at gmail.com
Wed Sep 4 16:03:32 CEST 2013


DEa Users,

My system involves protein in vacuum - 80 atoms in box of 9x9x9 nm3. I want
to use PME in my mdp:

rcoulomb         = 2.0
coulombtype          = PME
pme_order            = 4
fourierspacing       = 0.12

The cutoff needs to stay like this, I have my own tables with VDW, bonds,
angles and dihedrals.

i got the NOTE:

The optimal PME mesh load for parallel simulations is below 0.5
  and for highly parallel simulations between 0.25 and 0.33,
  for higher performance, increase the cut-off and the PME grid spacing

what setting would you suggest to use on 8 CPUs?

Steven



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