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optimize GPU force; match GPU force w/CPU force in all cases #40

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khavernathy opened this issue Nov 14, 2017 · 1 comment
Open

optimize GPU force; match GPU force w/CPU force in all cases #40

khavernathy opened this issue Nov 14, 2017 · 1 comment
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bug enhancement

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@khavernathy
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khavernathy commented Nov 14, 2017 •
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This needs a thorough check.

Consolidate pair distance calculator to 1x instead of 3x for polarized force.
Likewise consolidate local (accumulated) force vector to save time by avoiding atomicAdd()
LJ should (probably) check mixing before computing r.
@khavernathy khavernathy changed the title match GPU force w/CPU force in all cases optimize GPU force; match GPU force w/CPU force in all cases Nov 16, 2017
@khavernathy
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The (small) discrepancy between GPU and CPU force emerges from NVIDIA CUDA compiler forcing floats instead of doubles.

Need to optimize/clean CUDA functions for force calculation

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