Hi,

On May 18, 2006, at 11:47 PM,

Not wanting to press on this subject, that from previous discussions in this list seems to be a somewhat "sensible" one: You mean that the only and last thing that still need/should be "converted" to make Gromacs run on GPUs (or somehow slacing the job between the CPU and the GPU, as the tests from [EMAIL PROTECTED] shows to be the better option to the actual point) is "just" (not "just" as a simples job, but as "the only and last one" job) the neighborsearching? The "impossible" first, and "hard to get any speed improvement" later situation has already grown to this point? Those would be terrific news!

Well, Graphic card performance is increasing raplidly, but unfortunately it's a bit more complicated than that :-)

The main issue is that it is simply extremely complicated to work with neighborlists on GPUs, and huge amounts of data that has to be sent from the CPU to the GPU every 10 steps. It's not mainly a question of programming implementation, but rather that the performance drops completely when trying to do it.

Cheers,

Erik

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