[gmx-users] Dyn. Load Balance changes Cut off

Johnny Lu 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:
           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 enough?

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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