[gmx-users] Dyn. Load Balance changes Cut off
johnny.lu128 at gmail.com
Fri Nov 7 19:21:46 CET 2014
When I read the log file, I see:
PP/PME load balancing changed the cut-off and PME settings:
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 enough?
The force field paper for Amber99SB-ILDN used 1.0 nm for both VdW and PME
electrostatic cut off.
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