[gmx-users] V-rescale thermostat, PME, Estimate for the relative computational load of the PME mesh part: 0.97

gromacs ptf1242 at 163.com
Tue Jan 25 13:41:13 CET 2011


HI Friends,

I get the following note,

The Berendsen thermostat does not generate the correct kinetic energy
  distribution. You might want to consider using the V-rescale thermostat.

I want to keep the T at 300K, so does it matter to select any thermostat method?


Another note when i use PME:

Estimate for the relative computational load of the PME mesh part: 0.97

NOTE 1 [file aminoacids.dat, line 1]:
  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

So what is the reason? I use type=PME

Is my setting proper?

Thanks
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