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We present a GPU implementation of LAMMPS, a widely-used parallel moleculardynamics (MD) software package, and show 5x to 13x single node speedups versusthe CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enablesmulti-GPU simulation on hybrid heterogeneous clusters, using MPI for inter-nodecommunication, CUDA kernels on the GPU for all methods working with particledata, and standard LAMMPS C++ code for CPU execution. Cell and neighbor listapproaches are compared for best performance on GPUs, with thread-per-atom andblock-per-atom neighbor list variants showing best performance at low and highneighbor counts, respectively. Computational performance results of GPU-enabledLAMMPS are presented for a variety of materials classes (e.g. biomolecules,polymers, metals, semiconductors), along with a speed comparison versus otheravailable GPU-enabled MD software. Finally, we show strong and weak scalingperformance on a CPU/GPU cluster using up to 128 dual GPU nodes.

General-purpose molecular dynamics simulations on GPU-based clusters