Applications of GPU package to soft matter simulations - Lammps

Scientific Computing group, National Center for Computational Sciences, ORNL Lessons learned • Shift the computational work to real-spacecalculations by increasing cutoff • Use verlet/split to perform k-space and real-spacecalculations concurrently • Use GPU acceleration to decrease the number ofMPI tasks performing long-range calculations • Increase the number of threads per atom with thereal-space cutoff • Enhanced truncation methods are accurate forcertain systems but need further work tocharacterize charge screening in condensed phase