PMF calculation using CPU and GPU

From: Souvik Sinha (souvik.sinha893_at_gmail.com)
Date: Fri Jun 08 2018 - 08:36:27 CDT

Hi,
I was wondering, for converged PMFs (calculated using ABF-MW simulations),
will there be any difference in the landscapes calculated with GPUs and
without GPUs?

In the thread 'http://www.ks.uiuc.edu/Research/namd/2.9/ug/node88.html', it
is mentioned that the force calculation slightly differs in GPU accelerated
runs. Does it really mean that convergence I attain using CPU-only
calculations (along a specific reaction coordinate) will not be the same if
I repeat it with some GPU resources? I guess it will but not sure of the
reasons.

Any advice will be helpful. Thanks

-- 
Souvik Sinha
Research Fellow
Bioinformatics Centre
Bose Institute
Contact: 033 25693275

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