I will present the extension of the Tinker-HP [1] molecular dynamics package to Graphics Processing Unit (GPU) cards.[2] Tinker-HP aims to accelerate molecular dynamics simulations using polarizable force fields such as AMOEBA. The new platform provides 2 different implementations that include an efficient double precision code and a lower precision arithmetic setup able tot preserve a similar accuracy for molecular dynamics while exhibiting superior performances. I will detail benchmarks of the package for single- and multicards (2080Ti, 3090, V100, and A100 cards) simulations on large systems encompassing up to millions of atoms. I will also explain the various new features of the code dedicated to enhanced sampling and the perspectives towards the inclusion of other polarizable models (SIBFA, AMOEBA+ etc...) and neural networks.

Accelerating molecular dynamics simulations using advanced polarizable force fields: Extending Tinker-HP to multi-GPUs systems

ACS Fall 2021

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