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Fast calculation of DNMR spectra on CUDA‐enabled graphics card
Author(s) -
Szalay Zsófia,
Rohonczy János
Publication year - 2011
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.21706
Subject(s) - cuda , general purpose computing on graphics processing units , computer science , graphics , computational science , monte carlo method , graphics processing unit , computer graphics , parallel computing , computer graphics (images) , mathematics , statistics
During the past few years, general‐purpose graphics processing units (GPGPUs) have become rather popular in the high performance computing community. In this study, we present an implementation of the simulation of dynamic nuclear magnetic resonance (DNMR) spectra. The algorithm is based on the kinetic Monte Carlo method and therefore can benefit from the multithreaded architecture of the GPGPU. By careful optimization of the algorithm a 30–100‐fold speed increase could be achieved. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011