gpu pressure control

From: Daniel Miscevski (
Date: Sun Dec 28 2008 - 23:10:46 CST

Hi all,

While running a test with the gpu enabled version of namd, I get and error:

Reason: FATAL ERROR: Periodic cell has become too small for original patch grid!
Possible solutions are to restart from a recent checkpoint,
increase margin, or disable useFlexibleCell for liquid simulation.

But if disable the constant pressure control, it runs fine!

When I run the same test but on the cpu only version of namd with the constant pressure control enabled, it runs fine.

Any ideas?


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