Re: CUDA limitations

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Thu May 12 2011 - 12:45:44 CDT

Here are quick answers with some explanation:

ABF, meta-dynamics - yes (doesn't alter nonbonded interactions)

useFlexibleCell, useConstantRatio, useConstantArea
   - yes since NAMD 2.7 (pressure tensor is now calculated on GPU)

accelerated MD - no (requires energy, which is not accelerated) but
     should work when energy evaluation on the GPU is implemented

Martini force field - martiniSwitching is broken in both CPU and GPU,
     but yes when the bug is fixed, but coarse grained systems won't
     see much of a performance boost from the GPU because there just
     aren't that many particles. You could benchmark it as-is, though.

implicit solvent - no (requires special nonbonded interactions) but
     certainly a candidate for the GPU in a future release

-Jim

On Thu, 12 May 2011, Ajasja Ljubeti~M wrote:

> Dear all,
>
> I'm wondering if there is a list of NAMD features not supported by CUDA
> builds. Currently the manual just states
> "Some features are unavailable in CUDA builds, including alchemical free
> energy perturbation."
>
> I think that the implicit solvent is also not currently supported.
> I am most interested in ABF and meta-dynamics in membranes.
> Does ABF work? What about useFlexibleCell and useConstantRatio or
> useConstantArea?
> What about accelerated
> MD<http://www.ks.uiuc.edu/Research/namd/2.8b1/ug/node63.html>?
> And the new Martrini force field?
>
> Thank you & best regards,
> Ajasja Ljubetič
>

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