Hi,

On Oct 9, 2006, at 5:38 PM, Anton Feenstra wrote:


Nevertheless, on newer architectures, threads would ultimately be the better choice. They're working on it and according to David van der Spoel it will be in 4.0 (that was on the Developer's list in May '04... Brrrrr, as David would put it ;-).

Our main problem is that "SMP architectures" has changed a _lot_ the last 2 years. Instead of having a pool of CPUs reading the same memory we now need to be careful to avoid NUMA issues, i.e. each processor "owns" a part of memory, and it is really bad to just access it randomly (read: worse than our current MPI parallelization, and thus rather pointless).

We've completely overhauled the MPI parallelization the last year and now have absolutely amazing scaling in CVS. All nonbonded kernels are already 100% multithread-capable, but I'm still having some problems with the neighborsearching, which is the last (big) bit in the puzzle.

Suffice to say, we will get there, but it won't be enabled in the release until it is useful ;-)

Cheers,

Erik
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