May, 2022
Conference Paper
Studying Performance Portability of LAMMPS across Diverse GPU-based Platforms
The molecular dynamics simulation software, LAMMPS, utilizes the Kokkos acceleration library to port computation to a diverse set of architectures including those based on GPU accelerators. In addition to Kokkos, LAMMPS contains a vast code base that leverages the CUDA application programming interface using library functions such as cuFFT, CUDA’s fast-fourier transform (F…