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ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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Analytical rotation coefficient gradient correction #184

Closed atillack closed 2 years ago

atillack commented 2 years ago

This PR introduces the analytical form of the rotation coefficient gradient correction to both OpenCL and Cuda.

The main driver for this change is numerical stability but it is also nice that it yields ~8% speedup per evaluation for Adadelta ;-)

diogomart commented 2 years ago

79f13c7-ocl-128wi_vs_8bd9bd6-PR184-cuda 79f13c7-ocl-128wi_vs_8bd9bd6-PR184-ocl

Good to go :)

atillack commented 2 years ago

@diogomart Thank you! Merging.