[gmx-users] gromacs on GPU

Justin Lemkul jalemkul at vt.edu
Sun Jan 6 20:37:54 CET 2013

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 

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


More information about the gromacs.org_gmx-users mailing list