Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second

An overview of the parallel algorithms for ab initio molecular dynamics (AIMD) used in the NWChem program package is presented, including recent developments for computing exact exchange. These algorithms make use of a two-dimensional processor geometry proposed by Gygi et al. for use in AIMD algori...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Conference series 2009-07, Vol.180 (1), p.012028
Main Authors: Bylaska, Eric J, Glass, Kevin, Baxter, Doug, Baden, Scott B, Weare, John H
Format: Article
Language:English
Subjects:
Algorithms
Central processing units
CPUs
Data replication
Exchanging
Microprocessors
Molecular dynamics
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:An overview of the parallel algorithms for ab initio molecular dynamics (AIMD) used in the NWChem program package is presented, including recent developments for computing exact exchange. These algorithms make use of a two-dimensional processor geometry proposed by Gygi et al. for use in AIMD algorithms. Using this strategy, a highly scalable algorithm for exact exchange has been developed and incorporated into AIMD. This new algorithm for exact exchange employs an incomplete butterfly to overcome the bottleneck associated with exact exchange term, and it makes judicious use of data replication. Initial testing has shown that this algorithm can scale to over 20,000 CPUs even for a modest size simulation.
ISSN:1742-6596
1742-6588
1742-6596
DOI:10.1088/1742-6596/180/1/012028