Grid‐based algorithm to search critical points,in the electron density,accelerated by graphics processing units |
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| Authors: | Raymundo Hernández‐Esparza Sol‐Milena Mejía‐Chica Andy D Zapata‐Escobar Alfredo Guevara‐García Apolinar Martínez‐Melchor Julio‐M Hernández‐Pérez Rubicelia Vargas Jorge Garza |
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| Affiliation: | 1. Departamento de Química, Universidad Autónoma Metropolitana‐Iztapalapa, Iztapalapa, México;2. Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Puebla, México |
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| Abstract: | Using a grid‐based method to search the critical points in electron density, we show how to accelerate such a method with graphics processing units (GPUs). When the GPU implementation is contrasted with that used on central processing units (CPUs), we found a large difference between the time elapsed by both implementations: the smallest time is observed when GPUs are used. We tested two GPUs, one related with video games and other used for high‐performance computing (HPC). By the side of the CPUs, two processors were tested, one used in common personal computers and other used for HPC, both of last generation. Although our parallel algorithm scales quite well on CPUs, the same implementation on GPUs runs around 10× faster than 16 CPUs, with any of the tested GPUs and CPUs. We have found what one GPU dedicated for video games can be used without any problem for our application, delivering a remarkable performance, in fact; this GPU competes against one HPC GPU, in particular when single‐precision is used. © 2014 Wiley Periodicals, Inc. |
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| Keywords: | atoms in molecules electron density parallel computing graphics processing units |
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