JuliaMolSim / Molly.jl

Molecular simulation in Julia
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Performance improvements #5

Closed SebastianM-C closed 4 years ago

SebastianM-C commented 4 years ago

Hi! I noticed that there some performance improvements that can be made. For example due to atoms::Vector{<:Any} a lot of dynamic dispatch was occurring inside force calculations. Adding another type parameter solved the problem and provided a ~40x speedup for Lenard-Jones interactions. I think further improvements can be made.

jgreener64 commented 4 years ago

This was a regression introduced in https://github.com/jgreener64/Molly.jl/commit/97ffa4c3dd3581b832d8cbcd17b2b94306cab5fd, thanks a lot for the fix.

Shows I need to do performance testing as part of CI. I'll look into a simple benchmark suite.

coveralls commented 4 years ago

Pull Request Test Coverage Report for Build 62


Totals Coverage Status
Change from base Build 61: -0.5%
Covered Lines: 219
Relevant Lines: 276

💛 - Coveralls