A BUG of compute_rdf - Githubissues

brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics

https://gpumd.org/dev

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A BUG of compute_rdf #645

Closed zhyan0603 closed 2 weeks ago

zhyan0603 commented 3 weeks ago

There might be a bug in the RDF calculation for the small cell. I found differences in the radial distribution function (RDF) calculations performed by GPUMD's compute_rdf command for different supercells (111, 222, and 333).

brucefan1983 commented 2 weeks ago

fixed in #649