PMF calculation using CPU and GPU

From: Souvik Sinha (
Date: Fri Jun 08 2018 - 08:36:27 CDT

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 '', 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

Any advice will be helpful. Thanks

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

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