[gmx-users] problem regarding cut-off and the PME grid spacing

Tuhin Samanta samantatuhin1991 at gmail.com
Tue Apr 19 08:42:08 CEST 2016

Dear Hello Gromacs users,

My system involves water molecules in a box of 5x5x5 nm3. When I was doing
the simulation for energy minimization I  got n error message --

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

 4 particles communicated to PME node 4 are more than 2/3 times the cut-off
out of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.

I have changed the cut off and grid spacing but still it's showing the
error message. I know it is the problem with the parallelization. Also I
have  gone through the user forum's discussion.  So can anyone please
suggest me how to get rid of that problem.

Thank you so much.
Best regards,

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