Re: flexible-cell constant pressure not supported in CUDA

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Mon Sep 27 2010 - 18:45:26 CDT

Hopefully this will soon be a problem of the past. In the meantime, what I do is to equilibrate the system first using the CPU version of NAMD and anisotropic pressure. Assuming the cell dimensions stabilize (and with CHARMM36 lipids they should!), I think it's then safe to switch to isotropic pressure control with the GPU version of NAMD.

On Sep 24, 2010, at 7:50 PM, Jianing Song wrote:

> Dear all,
>
> I'm trying to do the membrane-build tutorial in NAMD web using GPU with NAMD_2.7b3_Linux-x86_64-CUDA.
>
> But the following error appear:
>
> FATAL ERROR: flexible-cell constant pressure not supported in CUDA
>
> It seems the parameter "useFlexibleCell" is not supported in CUDA.
>
> Is "useFlexibleCell" very important in membrane simulation with NAMD? Can I just run membrane simulation without parameter "useFlexibleCell"?
> If the parameter "useFlexibleCell" is so crucial, how can I handle this error?
>
> Thanks in advance!
>
> Jianing

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