[gmx-users] Is the PME domain decomposition flexible in some hidden way?

Paolo Franz paolo.franz at gmail.com
Tue Apr 3 15:58:20 CEST 2012

I am wondering if the domain decomposition chosen by the code, once the
number of cpus dedicated to PME is chosen,can be overridden somehow. That
is, if in some sort there exist a reciprocal space equivalent of "-dd" for
the domain decomposition of the direct space. The problem I have is that I
am trying to get a good scaling factor for some large system I have, on
1000/2000 CPUs. If for instance I have 128 CPU on PME and a 128^3 grid, I
would like to have a decomposition 8X16X1 on PME, which should be perfectly
ok with the parallelization scheme, if I understand it correctly.
Unfortunately, the default one I get is 128X1X1, which is inevitably very
inefficient. Is there anything I could be doing?
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