John Ingraham

I just did a quick test to try and reproduce the performance differences. tl;dr The results are at least in a sensible order: | make target | precision | time...

Thanks @poelwijk. Indeed it seems like the pipeline plmc binary is slow! I repeated the DHFR test from above with the binaries you mentioned: | binary | precision | time...

Great. Since my interactive session was open I reran the pipeline command and can happily report | binary | precision | time (s) | | --- | --- |--- |...

@thomashopf, I was mistaken on reading some commits and actually all should be fine regarding EVzoom output. It was only the bundled matlab script for json export that I had...

Looking into this further, I am not sure if complete floating-point determinism will be feasible with the current multithreading. This is because [floating point arithmetic is non-associative](https://stackoverflow.com/questions/48957828/floating-point-arithmetic-why-would-order-of-addition-matter) and the particular...

Yes, maybe double precision is the safer bet for now! Regarding the 5% variation I would really like to understand it... @poelwijk, @thomashopf do you happen to have the raw...

Ah, thanks. This was due to an incomplete refactor of the module names. I started a patch [here](https://github.com/jingraham/neurips19-graph-protein-design/pull/3) that should fix it and will merge when I can test the...