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Unless otherwise noted benchmarks run with dt = 2 fs, Langevin thermostat, Berendsen barostat.


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

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


intel, mvapich2, pmemd.MPI, 200 ps, 2015-10-15


intel, mvapich2, pmemd.MPI, 20 ps, 2015-03-30

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

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

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