[gmx-users] Classical Ewald summation

Andrew DeYoung adeyoung at andrew.cmu.edu
Sat Apr 14 17:17:48 CEST 2012


I seem to remember reading somewhere that the classical Ewald algorithm is
compatible with particle decomposition runs, but I can't seem to find this
statement in the manual.  Also, when I try running an NVT simulation with
either -pd or -dd, I get the following message: 

"The integration or electrostatics algorithm doesn't support parallel runs.
Not starting any threads."

Can you please confirm that the classical Ewald algorithm is not implemented
in parallel?  And that I'm imagining things thinking that classical Ewald
was compatible with particle decomposition? 

Thank you.

Andrew DeYoung
Carnegie Mellon University

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