Re: gpu pressure control

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Sun Dec 28 2008 - 23:27:07 CST

This is a quite common problem actually, as a search on namd-l or the
namd wiki will tell you.

My guess as to why it's specific to the GPU is a different patch
division. Is the GPU simulation using more patches than the CPU
version? You can find the info on the "patch grid" line in the log
file. The solution should be the same as used in normal occurrences.

On Dec 28, 2008, at 11:10 PM, Daniel Miscevski wrote:

> 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?
>
> Thanks,
> Daniel

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