Unified memory in HOOMD-blue improves node-level strong scaling

J Glaser and PS Schwendeman and JA Anderson and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 173, 109359 (2020).

DOI: 10.1016/j.commatsci.2019.109359

Current supercomputer designs rely on increasing the compute density inside a node to maximize the performance of applications that tightly integrate the processors within a shared memory space. HOOMD-blue 2.5 enables molecular dynamics simulations that take advantage of multiple GPUs inside the same node which are connected via NVLINK. We describe the native implementation of CUDA unified memory in HOOMD-blue for strong scaling on this hardware, and provide performance benchmarks.

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