title: Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.
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.
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186. Col. Vicentina, Iztapalapa, C. P. 09340, México.
authors.forename: Raymundo
authors.initials: R
authors.lastname: Hernández-Esparza
authors.forename: Sol-Milena
authors.initials: SM
authors.lastname: Mejía-Chica
authors.forename: Andy D
authors.initials: AD
authors.lastname: Zapata-Escobar
authors.forename: Alfredo
authors.initials: A
authors.lastname: Guevara-García
authors.forename: Apolinar
authors.initials: A
authors.lastname: Martínez-Melchor
authors.forename: Julio-M
authors.initials: JM
authors.lastname: Hernández-Pérez
authors.forename: Rubicelia
authors.initials: R
authors.lastname: Vargas
authors.forename: Jorge
authors.initials: J
authors.lastname: Garza
keywords: atoms in molecules; electron density; graphics processing units; parallel computing