[gmx-users] documentation, GPU, 4.6-manual

Justin Lemkul jalemkul at vt.edu
Sun Feb 10 20:40:02 CET 2013

On 2/10/13 4:25 AM, michael.b wrote:
> Hi,
> i just downloaded the 4.6. manual.
> It seems as if in there the documentation of the GPU code and its
> usage are still those for 4.5, and i believe that this has changed
> considerably between the two versions.

This is true.  Most of what is in the manual is no longer useful.

> Has anybody found documentation about the most current GPU
> implementation?

It's a work in progress.  We expect the manual to be current with respect to GPU 
stuff by 4.6.1.

> In particular I would like to know whether i can combine:
> i) free energy calculations
> ii) user defined tabulated  potentials
> iii) a combination of i and ii
> with execution on GPUs?

None of those are supported.




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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