Efficient molecular dynamics simulations with many-body potentials on graphics processing units

@article{Fan2017EfficientMD,
  title={Efficient molecular dynamics simulations with many-body potentials on graphics processing units},
  author={Zheyong Fan and Wei Chen and V. Vierimaa and A. Harju},
  journal={Comput. Phys. Commun.},
  year={2017},
  volume={218},
  pages={10-16}
}
Abstract Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones. In the conventional force evaluation algorithm for many-body potentials, the force, virial stress, and heat current for a given atom are accumulated within different loops, which could result in write conflict between different threads in a CUDA… Expand
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