GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedad Química de México
2017
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| _version_ | 1876473184605175808 |
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| author | Luis Ángel Martínez-Martínez |
| author_facet | Luis Ángel Martínez-Martínez |
| contents | GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation Luis Ángel Martínez-Martínez Carlos Amador-Bedolla Multidisciplinaria (Ciencias Naturales y Exactas) SOS SOS MP2 MP2 GPUs The most computationally intensive part of the SOS-MP2 algorithm for the calculation of the correlation energy [1], as executed in Q-Chem, is implemented for use in a graphical processing unit (GPU). Our approach adds new routines to the library initially devel - oped by Aspuru-Guzik and co-workers [2], aiming at maximization of bandwidth and performance, by taking advantage of the asynchronous CPU-GPU communication capability of modern GPUs. These changes permit an almost six-fold acceleration in the correlation energy calcu - lation of linear alkanes. This was achieved employing a NVIDIA Tesla K40C (Kepler) GPU and the Compute Unified Device Architecture (CUDA). 2017 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47551118009 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.61 |
| format | Artículo científico |
| id | redalyc_47551118009 |
| institution | Redalyc |
| language | en |
| publishDate | 2017 |
| publisher | Sociedad Química de México |
| spellingShingle | GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation Luis Ángel Martínez-Martínez Multidisciplinaria (Ciencias Naturales y Exactas) SOS SOS MP2 MP2 GPUs GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation Luis Ángel Martínez-Martínez Carlos Amador-Bedolla Multidisciplinaria (Ciencias Naturales y Exactas) SOS SOS MP2 MP2 GPUs The most computationally intensive part of the SOS-MP2 algorithm for the calculation of the correlation energy [1], as executed in Q-Chem, is implemented for use in a graphical processing unit (GPU). Our approach adds new routines to the library initially devel - oped by Aspuru-Guzik and co-workers [2], aiming at maximization of bandwidth and performance, by taking advantage of the asynchronous CPU-GPU communication capability of modern GPUs. These changes permit an almost six-fold acceleration in the correlation energy calcu - lation of linear alkanes. This was achieved employing a NVIDIA Tesla K40C (Kepler) GPU and the Compute Unified Device Architecture (CUDA). 2017 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47551118009 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.61 |
| title | GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) SOS SOS MP2 MP2 GPUs |
| url | https://www.redalyc.org/articulo.oa?id=47551118009 |