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GTC-DC 2019: CHARMM Molecular Dynamics Engine Optimization on Volta GPUs

Samarjeet Prasad, NIH
We’ll discuss the Chemistry at Harvard Molecular Mechanics program (CHARMM), one of the oldest and most feature-rich molecular dynamics packages. Its first set of migration to GPUs occurred in 2014. We’ve extended this effort to provide new features and optimized calculations. The previous design targeted a heterogeneous CPU-GPU architecture, while the newer version is optimized for a single GPU system. Multi-GPU utilization can be achieved at a higher level of parallel runs rather than a single run on multiple GPUs. The addition of new integrators, thermostats, and barostats can simulate a variety of ensembles.

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