[Openmm-team] gromacs @ gpu

[Maik Nijhuis]

Dear Openmm team,

Currently I am investigating how to get the maximum performance out of 
Gromacs. On your website I see that you are using GPUs within Gromacs. I 
am therefore very interested in your results, especially regarding these 
items:

- The Folding at Home project uses an n^2 algorithm in its Cell version. 
Although it seems less efficient than the original n log n algorithm in 
Gromacs, it is more accurate and it reduces the complexity of the 
implementation, which improves performance. Do you also use a modified 
version of Gromacs, with an n^2 algorithm?

- Could you tell me some (preliminary) results, for example the 
performance gain of your GPU version relative to the CPU version of 
Gromacs?

Regards,

Maik Nijhuis
-- 
maik at cs.vu.nl || http://www.cs.vu.nl/~maik