Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics Année : 2012

Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations

Résumé

We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.
Fichier non déposé

Dates et versions

hal-01116248 , version 1 (12-02-2015)

Identifiants

Citer

Paul Fleurat-Lessard, Carine Michel, Rosa E. Bulo. Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2012, 137 (7), pp.2581-2589. ⟨10.1063/1.4739743⟩. ⟨hal-01116248⟩
26 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More