NAMD on GPU

From: Ismail, Mohd F. (farid_at_ou.edu)
Date: Sun Mar 20 2011 - 21:24:09 CDT

Hello,

In the NAMD 2.7 Release Notes, under the CUDA GPU Acceleration, it is noted that forces evaluated on the GPU differs slightly from the forces calculated on the CPU-only runs. Is there a certain type of calculation that this will affect? Also, if I want to use GPU version, what kind of tests should I perform to make sure my calculation is valid?

Best regard,
Farid

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