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spherical expansion coefficients can be freed after the computation of the spherical invariants #377

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agoscinski opened this issue Sep 3, 2021 · 0 comments
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optimization Enhancements purely for computational efficiency or to eliminate unnecessary work

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agoscinski commented Sep 3, 2021

By freeing the spherical expansion coefficients one can get a decrease of 8-15% (depending on nmax,lmax) in the computation of the power spectrum features. Its not really a significant part (the dense features are the memory expensive part and this is not included in the results below), but it just requires to add two lines of code. I ll make later a PR.

memory usage of this was measured

soap.transform(frames)

for one species (envs 17743, nmax,lmax=6)
Memory usage 187.4 MiB (freeing sph exp)
Memory usage 211.1 MiB
for 4 species (envs 17743, nmax,lmax=6)
Memory usage 497.1 MiB (freeing sph exp)
Memory usage 539.7 MiB

@agoscinski agoscinski self-assigned this Sep 3, 2021
@agoscinski agoscinski added the optimization Enhancements purely for computational efficiency or to eliminate unnecessary work label Sep 3, 2021
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