[gmx-users] Gromacs Version 5.0.2 - Bug #1603

Siva Dasetty sdasett at g.clemson.edu
Wed Oct 8 16:29:32 CEST 2014

Dear All,

I am using gpu enabled gromacs version 5.0.2 and I am checking if my
simulation is still affected by bug #1603

Below is the PP-PME load balancing part of my log file

 PP/PME load balancing changed the cut-off and PME settings:
           particle-particle                    PME
            rcoulomb  rlist            grid      spacing   1/beta
   initial  1.000 nm  1.092 nm     108 108 120   0.119 nm  0.320 nm
   final    1.482 nm  1.574 nm      72  72  80   0.178 nm  0.475 nm
 cost-ratio           3.00             0.30
 (note that these numbers concern only part of the total PP and PME load)

The release notes says,

If, for your simulation, the final rcoulomb value (1.368 here) is different
from the initial one (1.000 here), then so was the LJ cutoff for
short-ranged interactions, and the model physics was not what you asked

Does that mean the initial and final values are supposed to be the same?

Thanks in advance for your help.

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