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Unless otherwise noted benchmarks run for 20 ps (10000 steps * 2 fs), Langevin thermostat, Berendsen barostat.

Lonepeak

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intel,

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pmemd.mpi

This benchmark is actually 800 ps long.

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OpenMPI, pmemd.MPI, 800 ps, 2015-03-31

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intel, IntelMPI, pmemd.MPI, 200 ps, 2015-10-15

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Kingspeak (intel, mvapich2) March 30, 2015

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Note the performance drop for small systems (< 30k atoms). Using ember-specific mvapich2 appears to help somewhat at higher processor counts. Of course, this could also be because the benchmark is too short to be very accurate. May need to re-run these numbers.

pmemd.mpi