Acceleration of a QM/MM-QMC simulation using GPU
Copyright © 2011 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 32(2011), 10 vom: 30. Juli, Seite 2264-72 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2011
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article CUDA FMO GPGPU MPI QM/MM electronic structure quantum Monte Carlo |
| Résumé: | Copyright © 2011 Wiley Periodicals, Inc. We accelerated an ab initio molecular QMC calculation by using GPGPU. Only the bottle-neck part of the calculation is replaced by CUDA subroutine and performed on GPU. The performance on a (single core CPU + GPU) is compared with that on a (single core CPU with double precision), getting 23.6 (11.0) times faster calculations in single (double) precision treatments on GPU. The energy deviation caused by the single precision treatment was found to be within the accuracy required in the calculation, ∼10(-5) hartree. The accelerated computational nodes mounting GPU are combined to form a hybrid MPI cluster on which we confirmed the performance linearly scales to the number of nodes |
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| Description: | Date Completed 19.05.2015 Date Revised 03.11.2014 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21809 |