how many CPU can we use in Sire 2016 v1?

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B Albert

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Jul 29, 2016, 4:08:57 PM7/29/16

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Hello:

I am going to use WaterSwap for free energy calculation. I am just wondering how many CPU can we use for a single job? Does it support MPI running in a cluster?

Thank you very much.

Albert

Christopher Woods

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Jul 29, 2016, 6:25:32 PM7/29/16

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Hi Albert,

A single calculation can use up to 16 cores of a node, although the latest development code uses threaded building blocks to let it scale to as many cores as are available in a node (for example, I am working now to get it running quickly on a Xeon Phi).

Sire does have MPI support, but this doesn't efficiently speed up waterswap so isn't used by the waterswap program. With multiple nodes, it is more efficient to run multiple copies of the simulation so that you get a good idea of the statistical error.

Best wishes,

Christopher

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