[gmx-users] problem regarding cut-off and the PME grid spacing
samantatuhin1991 at gmail.com
Wed Apr 20 08:59:54 CEST 2016
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.
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