CabanaMD

CabanaMD is a high-performance molecular dynamics (MD) simulation framework optimized for Exascale Computing environments. Utilizing the Cabana library based on Kokkos, it supports parallel computing on both CPUs and GPUs, enabling efficient execution of large-scale particle simulations. With MPI-based distributed memory parallelization and dynamic load balancing capabilities, it can rapidly process simulations ranging from millions to billions of particles. It currently supports basic interaction models such as the Lennard-Jones potential, with future extensions expected to include many-body potentials. As a new option for large-scale parallel MD simulations, it is gaining attention in the fields of materials science and computational physics.