Hello,
I found that all runs using cuda produce the exact same output (same energy, same velocities, same coordinates, etc) across 30 mutually exclusive runs starting from the same inpcrd and prmtop. This occurs for all of my stages, including minimization, heating, etc. Running the same job on the same computer using pmemd.MPI produces small fluctuations as one would expect. I know these are deterministic but something seems fishy when I get the exact same output for 30 tries. I should note that the numbers that cuda produces are comparable to cpu version, just no variance. I'm running cuda on a GTX260. I can provide inputs and more detailed specs if requested...
-Trevor Gokey
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 13 2010 - 17:00:03 PDT
