[gmx-users] parallel PME documentation request
Mark Abraham
Mark.Abraham at anu.edu.au
Mon May 22 09:03:23 CEST 2006
Hi,
While writing some scripts that iterated over PME parameters looking to
satisfy some optimality criteria, I ran into a problem that grompp needs
fourier_nx to be divisible by the number of nodes in order to construct
the .tpr file. This isn't noted anywhere in the documentation, and it
being there would have saved me an hour or two of diagnosis of the
problem. If anywhere, I think the section on Run Parameters for Ewald
would be best.
Regards,
Mark
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