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

Lonepeak (intel, OpenMpi) March 30, 2015

pmemd.mpi

This benchmark is actually 800 ps long.


Kingspeak (intel, mvapich2) March 30, 2015

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

MPI: /uufs/kingspeak.peaks/sys/pkg/mvapich2/1.9i/etc/mvapich2.sh (O)

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

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