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Parallel implementation of a mesh‐based density functional electronic structure code
Author(s) -
Li Y. S.,
Wrinn M. C.,
Newsam J. M.,
Sears M. P.
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540160209
Subject(s) - parallel computing , computer science , massively parallel , domain decomposition methods , speedup , benchmark (surveying) , eigenvalues and eigenvectors , computational science , parallel algorithm , topology (electrical circuits) , mathematics , finite element method , physics , geodesy , quantum mechanics , thermodynamics , geography , combinatorics
We describe the implementation of the mesh‐based first‐principles density functional code DMol on nCUBE 2 parallel computers. The numerical mesh nature of DMol makes it naturally suited for a massively parallel computational environment. Our parallelization strategy consists of a domain decomposition of mesh points. This evenly distributes mesh points to all available processors and leads to a substantial computational speedup with limited communication overhead and good node balancing. To achieve better performance and circumvent memory storage limitations, the torus wrap method is used to distribute both the Hamiltonian and overlap matrices, and a parallel matrix diagonalization routine is employed to calculate eigenvalues and eigenvectors. Benchmark calculations on a 128‐node nCUBE 2 are presented. © 1995 by John Wiley & Sons, Inc.