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Acceleration of the GAMESS-UK electronic structure package on graphical processing units.

, , , and . J. Comput. Chem., 32 (10): 2313-2318 (2011)

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Hybrid Message-Passing and Shared-Memory Programming in a Molecular Dynamics Application On Multicore Clusters., , and . Int. J. High Perform. Comput. Appl., 23 (3): 196-211 (2009)Computational Chemistry Applications: Performance on High-End and Commodity-class Computers., and . HPCS, page 289-300. IEEE Computer Society, (2002)Acceleration of the GAMESS-UK electronic structure package on graphical processing units., , , and . J. Comput. Chem., 32 (10): 2313-2318 (2011)HPCx: towards capability computing., , , , , , , , and . Concurr. Pract. Exp., 17 (10): 1329-1361 (2005)Mapping application performance to HPC architecture., , , , , , , , , and 7 other author(s). Comput. Phys. Commun., 183 (3): 520-529 (2012)QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis, , , , , , , , , and . Journal of Molecular Structure: THEOCHEM, 632 (1-3): 1--28 (August 2003)The UK HPC Integration Market: Commodity-Based Clusters., and . Advances in Computers, (2009)High-performance computing in chemistry: NW Chem., , , , , , , , , and 5 other author(s). Future Gener. Comput. Syst., 12 (4): 273-289 (1996)On the performance of a highly-scalable Computational Fluid Dynamics code on AMD, ARM and Intel processor-based HPC systems., , and . Comput. Phys. Commun., (2021)Toward high-performance computational chemistry: II. A scalable self-consistent field program., , , , , , , , , and 9 other author(s). J. Comput. Chem., 17 (1): 124-132 (1996)