[gmx-users] V-rescale thermostat, PME, Estimate for the relative computational load of the PME mesh part: 0.97
ptf1242 at 163.com
Tue Jan 25 13:41:13 CET 2011
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users