Taking the benchmarks from the Amber web site
GTX780, cuda 5.5.22; driver is 325.15; code is current gpu-tachyon
DHFR (NVE) = 106.9 ns/day; DHFR (NPT) = 78.6
note that 106.9/78.6 = 1.36, which is a bigger penalty for NPT than we
see on the Amber web site (ratio is generally about 1.23)
Try the same thing on a C2050:
DHFR (NVE) = 42.1 ns/day (vs web value of 43.7 for M2090);
DHFR (NPT) = 36.1 (vs web value of 38.3 for M2090)
ratio 42.1/36.1 = 1.16 (vs. web value of 43.7/38.3 = 1.14)
So the "penalty" for running NPT vs NVE is bigger on the GTX780 than on the
C2050 (identical code, drivers, cuda, etc.) Not sure if this means all that
much, but the NBFIX test case I sent to Scott happened to be NVE, so maybe
that is now super-optimized.
So far, runs have been reproducible, but I only have one of these puppies,
so am not too far along on the stress tests.
...dac
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Tue Aug 06 2013 - 14:00:03 PDT
