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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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Generate DAG for Graph evaluators is slow #11

Closed cortner closed 4 years ago

cortner commented 4 years ago

@casv2 if you have some estimates for the larger basis sets?

casv2 commented 4 years ago

For N=6, polydeg=18, # ~8K we're looking at around 1 hour on the HPC. For N=8, polydeg=18, # ~10K we're looking at around 6 hours on the HPC.

cortner commented 4 years ago

@casv2 I've made some basic optimisations to the graph generation code:

#basis = 2135
graph construction: 0.806830 seconds

#basis = 4672
graph construction: 4.596158 seconds

#basis = 6856
graph construction: 17.415428 seconds

#basis = 16305
graph construction:  127.77 seconds

Not great but a lot better. Please try it out!

This is currently on the margarita branch. (maybe the joke has passed and I should rename it dev ...)

cortner commented 4 years ago

I'm just going to leave this for a little while. But my guess is that the summer project with Matteo will show how to generate the graph with heuristic and without searching through all partitions. I will wait for this outcome before optimising further.

cortner commented 4 years ago

So I'm closing this for now so I don't get distracted thinking about it as there are many more important things to do. If this becomes an issue again please re-open.