Efficient molecular dynamics simulations with many-body potentials on graphics processing units
نویسندگان
چکیده
منابع مشابه
Efficient molecular dynamics simulations with many-body potentials on graphics processing units
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 di...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2017
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2017.05.003