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jthelot authored Oct 11, 2024
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Expand Up @@ -29,7 +29,7 @@ Stan Moore is a computational scientist at Sandia National Laboratories speciali

## LAMMPS and SPARTA: Performance Portability of Particle Methods Through Kokkos

WThe LAMMPS molecular dynamics code and the SPARTA direct simulation Monte Carlo code have been ported to use Kokkos performance portability abstractions. Both LAMMPS and SPARTA existed for several years before adding Kokkos, and the challenges and method of porting legacy codes will be discussed. During DOE's Exascale Computing Project, Kokkos enabled several significant LAMMPS and SPARTA production simulations on some of the world's largest supercomputers, including OLCF Summit and the first exascale machine: OLCF Frontier. LAMMPS and SPARTA are also being prepared and tuned to run on the ALCF Aurora and the upcoming NNSA ATS-4 El Capitan. Benchmarking data for several different GPU hardware highlights performance portability achieved through Kokkos. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA-0003525.
The LAMMPS molecular dynamics code and the SPARTA direct simulation Monte Carlo code have been ported to use Kokkos performance portability abstractions. Both LAMMPS and SPARTA existed for several years before adding Kokkos, and the challenges and method of porting legacy codes will be discussed. During DOE's Exascale Computing Project, Kokkos enabled several significant LAMMPS and SPARTA production simulations on some of the world's largest supercomputers, including OLCF Summit and the first exascale machine: OLCF Frontier. LAMMPS and SPARTA are also being prepared and tuned to run on the ALCF Aurora and the upcoming NNSA ATS-4 El Capitan. Benchmarking data for several different GPU hardware highlights performance portability achieved through Kokkos. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA-0003525.


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