Couple of questions about IPS in pmemd:
1. Thinking behind allowing only IPS=1? IPS=2 would seem to be the "sweet
spot", but maybe performance is really not much different between these two.
Have people checked on this?
2. How well does it scale, and how much has it been tested? I'm seeing
failures on BlueGene at 128 threads (not crazy results, but marked lack of
energy conservation in NVE), compared to identical input (JAC benchmark) but
using 32 or 64 threads. I'll debug as I have time (although am very busy for
the next month), but reports from others on experience at high processor
counts would be helpful.
...thx...dac
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Received on Thu Jul 19 2012 - 19:30:03 PDT
