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Parallelization of the deMon2k code
Author(s) -
Geudtner Gerald,
Janetzko Florian,
Köster Andreas M.,
Vela Alberto,
Calaminici Patrizia
Publication year - 2006
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.20361
Subject(s) - parallel computing , computer science , code (set theory) , automatic parallelization , programming language , compiler , set (abstract data type)
The parallelization of the LCGTO‐KS‐DFT code deMon2k is presented. The parallelization of the three‐center electron repulsion integrals, the numerical integration using a direct grid algorithm and the matrix multiplication and diagonalization are described. The efficiency of the parallelization is analyzed by selected benchmark calculations. It is shown that geometry optimizations of systems with more than 8000 basis functions are feasible on cluster architectures. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 483–490, 2006