[gmx-users] gromacs on GPU

[Justin Lemkul]

On 1/6/13 1:53 PM, James Starlight wrote:
> OK!
>
> I've compilated gromacs-gpu from the source using that tutorial for
> the Debian OS
> http://verahill.blogspot.ru/2012/01/debian-testing-64-wheezy-compiling_20.html
>
> The only thing that it lack is the installation mdrun_d-gpu  but i'm
> not sure that double precission can be used with gpu.
>
> Could someone provide me with some tutorial which would show me basic
> mdrun options with the calculation on my gpu as well as some testing
> system?
>

Everything you need to know (including benchmark systems) is posted at 
http://www.gromacs.org/Documentation/Installation_Instructions_4.5/GPUs.

The invocation of mdrun-gpu is like any other mdrun, with GPU-specific 
information available by reading mdrun-gpu -h.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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