General-purpose molecular dynamics simulations on GPU-based clusters

Abstract: We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables multi-GPU simulation on hybrid heterogeneous clusters, using MPI for inter-node communication, CUDA kernels on the GPU for all methods working with particle data, and standard LAMMPS C++ code for CPU execution. Cell and neighbor list approaches are compared for best performance on GPUs, with thread-per-atom and block-per-atom neighbor list variants showing best performance at low and high neighbor counts, respectively. Computational performance results of GPU-enabled LAMMPS are presented for a variety of materials classes (e.g. biomolecules, polymers, metals, semiconductors), along with a speed comparison versus other available GPU-enabled MD software. Finally, we show strong and weak scaling performance on a CPU/GPU cluster using up to 128 dual GPU nodes.