In this work we have redesigned the CHARMM codebase from a heterogeneous CPU-GPU architecture to a GPU-only architecture. This design avoids the communication of forces and coordinates between the host and device memory at every step of the simulation. As coordinates are only available in the device memory, most of the features have been reimplemented for the GPU.  Several features of CHARMM have been implemented/optimized to utilize the underlying processor threads efficiently. Another important feature of the new implementation is the focus on modularity of the code to support easy extension and adherence to the state of the art software development best practices.

Efficient migration of CHARMM molecular dynamics package to GPUs

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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