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

Lonepeak (intel, OpenMpi) March

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30, 2015

pmemd.mpi

Atoms1 node2 nodes4 nodes8 nodes
129756.8411.7918.8530.97
155997.1710.1917.2637.36
194344.528.1613.9022.38
294532.985.168.5814.86
323742.754.807.9617.20
330222.474.547.6812.12

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This benchmark is actually 800 ps long.

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Kingspeak (intel, mvapich2) March 30, 2015

MPI: /uufs/ember.arches/sys/pkg/mvapich2/std_intel/etc/mvapich2.sh (X)

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