Hi Erik!
Normal simulations aren't using any linear algebra stuff at all. BLAS
& LAPACK are only useful when you do matrix stuff, for instance
normal mode analysis.
Ouch, obvious mistake. Sorry, apologize the error from someone programming too much
analysis tolls, rather than the simulation programs for a "while". ;)
Anyway, is there any kind of system test for this, for instance some system big
enough for the Normal Mode Analysis take some time before ends, and make it
possible to bench how it performs?
GPUs aren't useful for general simulations yet, since
neighborsearching isn't working. We have good hopes for the future
though, and if/when it's working we'll of course include it.
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!
Anyway, thanks a lot.
Jones
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