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CabanaMD is a proxy application for molecular dynamics (MD) written with the CoPA Cabana Particle Toolkit. It was modified directly from ExaMiniMD.

ExaMiniMD is a proxy app and research vehicle for MD using the Kokkos performance portability library ("KokkosMD"), where Cabana is a direct extension of Kokkos.

Both CabanaMD and ExaMiniMD are developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) under the U.S. Department of Energy. CoPA is a multi-institutional project with developers from ORNL, LANL, SNL, LLNL, PPNL, and ANL.

Configure, Build, and Test instructions

Run instructions