4 research outputs found
Computational Physics on Graphics Processing Units
The use of graphics processing units for scientific computations is an
emerging strategy that can significantly speed up various different algorithms.
In this review, we discuss advances made in the field of computational physics,
focusing on classical molecular dynamics, and on quantum simulations for
electronic structure calculations using the density functional theory, wave
function techniques, and quantum field theory.Comment: Proceedings of the 11th International Conference, PARA 2012,
Helsinki, Finland, June 10-13, 201
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
The predominance of Kohn-Sham density functional theory (KS-DFT) for the
theoretical treatment of large experimentally relevant systems in molecular
chemistry and materials science relies primarily on the existence of efficient
software implementations which are capable of leveraging the latest advances in
modern high performance computing (HPC). With recent trends in HPC leading
towards in increasing reliance on heterogeneous accelerator based architectures
such as graphics processing units (GPU), existing code bases must embrace these
architectural advances to maintain the high-levels of performance which have
come to be expected for these methods. In this work, we purpose a three-level
parallelism scheme for the distributed numerical integration of the
exchange-correlation (XC) potential in the Gaussian basis set discretization of
the Kohn-Sham equations on large computing clusters consisting of multiple GPUs
per compute node. In addition, we purpose and demonstrate the efficacy of the
use of batched kernels, including batched level-3 BLAS operations, in achieving
high-levels of performance on the GPU. We demonstrate the performance and
scalability of the implementation of the purposed method in the NWChemEx
software package by comparing to the existing scalable CPU XC integration in
NWChem.Comment: 26 pages, 9 figure