mlund / faunus

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
https://faunus.readthedocs.io
MIT License
66 stars 34 forks source link

SIMD enhanced `std::lower_bound` #428

Closed mlund closed 1 year ago

mlund commented 1 year ago

Non-bonded interactions can currently be splined and during lookup std::lower_bound() is used to find the knot. It however performs poorly with SIMD and we could instead investigate the following method which may be 10x faster: