[gmx-users] gromacs on GPU
jalemkul at vt.edu
Sun Jan 6 20:37:54 CET 2013
On 1/6/13 1:53 PM, James Starlight wrote:
> I've compilated gromacs-gpu from the source using that tutorial for
> the Debian OS
> 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
Everything you need to know (including benchmark systems) is posted at
The invocation of mdrun-gpu is like any other mdrun, with GPU-specific
information available by reading mdrun-gpu -h.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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