[gmx-users] Dyn. Load Balance changes Cut off
mark.j.abraham at gmail.com
Fri Nov 7 19:38:05 CET 2014
This is normal. See
and manual 3.17.5. The quality of the approximation to full electrostatics
is the thing that should be conserved, not the cut-off. In the bad old
days, the cut-off was the only parameter available, but this is not true
On Fri, Nov 7, 2014 at 7:21 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> When I read the log file, I see:
> PP/PME load balancing changed the cut-off and PME settings:
> particle-particle PME
> rcoulomb rlist grid spacing 1/beta
> initial 1.000 nm 1.090 nm 64 64 64 0.117 nm 0.320 nm
> final 1.302 nm 1.392 nm 48 48 48 0.156 nm 0.417 nm
> cost-ratio 2.08 0.42
> (note that these numbers concern only part of the total PP and PME load)
> So, the cut off that I typed in the mdp file was changed.
> Will that affect the result of the simulation? I'm using gromacs 4.6.7.
> Or any cut off will be fine, as long as I use a cut off that is long
> The force field paper for Amber99SB-ILDN used 1.0 nm for both VdW and PME
> electrostatic cut off.
> Thanks again.
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