An extension to VORO++ for multithreaded computation of Voronoi cells

Lu, Jiayin; Lazar, Emanuel A.; Rycroft, Chris H.

doi:10.1016/j.cpc.2023.108832

An extension to VORO++ for multithreaded computation of Voronoi cells

Journal Article · Wed Jul 05 00:00:00 EDT 2023 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2023.108832· OSTI ID:2439945

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Harvard Univ., Cambridge, MA (United States); Univ. of Wisconsin, Madison, WI (United States)
Bar-Ilan Univ., Ramat Gan (Israel)
Univ. of Wisconsin, Madison, WI (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Harvard Univ., Cambridge, MA (United States)

VORO++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. VORO++ was released in 2009 and is based on computing the Voronoi cell for each particle individually. Here, we take advantage of modern computer hardware, and extend the original serial version to allow for multithreaded computation of Voronoi cells via the OpenMP application programming interface. We test the performance of the code, and demonstrate that it can achieve parallel efficiencies greater than 95% in many cases. Further, the multithreaded extension follows standard OpenMP programming paradigms, allowing it to be incorporated into other programs. We provide an example of this using the VoroTop software library, performing a multithreaded Voronoi cell topology analysis of up to 102.4 million particles.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); United States-Israel Binational Science Foundation (BSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2439945

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 291; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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