Unless otherwise noted benchmarks run for 20 ps (10000 steps * 2 fs), Langevin thermostat, Berendsen barostat.
Lonepeak (intel OpenMpi) March 27, 2015
|Atoms||1 node||2 nodes||4 nodes||8 nodes|
Kingspeak (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.