[gmx-developers] Gromacs & CUDA

Erik Lindahl lindahl at cbr.su.se
Fri Feb 6 01:19:27 CET 2009

On Feb 5, 2009, at 3:35 AM, <selarin at tmblog.ru> <selarin at tmblog.ru>  

> Hello, everybody!
> Is there version of Gromacs that use CUDA? CUDA is NVidia's  
> architecture
> for parallel data processing using NVidia's GPUs. Does it planned to
> develop such version?

Yes, but it is not yet ready for normal simulations.

You can search for "OpenMM" to find a specific version of Gromacs that  
can use GPU libraries for all-vs-all atom interactions, but obviously  
that only works for small systems.

Neighborlists is an interesting challenge that we're working on, but  
currently you want to stick to a CPU there - they will even be faster  
if you use multiple cores (not to mention that PME works...)


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