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Particle Mesh Ewald for Molecular Dynamics in OpenCL on an FPGA Cluster
[article]
2021
arXiv
pre-print
Molecular Dynamics (MD) simulations play a central role in physics-driven drug discovery. MD applications often use the Particle Mesh Ewald (PME) algorithm to accelerate electrostatic force computations, but efficient parallelization has proven difficult due to the high communication requirements of distributed 3D FFTs. In this paper, we present the design and implementation of a scalable PME algorithm that runs on a cluster of Intel Stratix 10 FPGAs and can handle FFT sizes appropriate to
arXiv:2009.12617v4
fatcat:a2olheavmjb33psaqmkhqec57u