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Cover Image, Volume 40, Issue 10
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25471
Subject(s) - computer science , cover (algebra) , courtesy , hierarchy , volume (thermodynamics) , computation , citation , image (mathematics) , scheme (mathematics) , algorithm , theoretical computer science , artificial intelligence , world wide web , mathematics , physics , political science , economics , law , market economy , engineering , mechanical engineering , mathematical analysis , quantum mechanics
On page 1091, Cheng Shang, Si‐Da Huang and Zhi‐Pan Liu present a parallel scheme based on Message Passing Interface (MPI) to achieve the NN potential computation for thousands of atoms over hundreds of CPU cores. A hierarchy scheme with three levels is designed to maximally reduce the communication cost between processors, i.e. parallelization over atoms, over the power type structure descriptors and over the n‐body functions. Linear scaling in computation is demonstrated for systems with thousands of atoms. Background art courtesy of Vecteezy.com . (DOI: 10.1002/jcc.25636 )