Improve scaling for large amount of fixed atoms

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Mar 19 2014 - 03:19:38 CDT

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Hi experts,

is there any way currently, to influence the parallel departing of the
simulation cell? I'm asking because I'm currently using a system where
almost everything is fixed (a huge protein where we only try to fold a
C-TERM onto it). So NAMD does of course depart the work equally to all
processors and we do not get any speed gain throughout the fixing. PME is
turned off of course.

Any ideas?

Thanks in advance

Norman

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• Next message: James Starlight: "Restoring simulation from the previous run"
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• Reply: Tristan Croll: "Re: Improve scaling for large amount of fixed atoms"
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