Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials

Jacek Jakowski*, Bilel Hadri, Steven J. Stuart, Predrag Krstic, Stephan Irle, Dulma Nugawela, Sophya Garashchuk

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Carbon materials and nanostructures (fullerenes, nanotubes) are promising building blocks of nanotechnology. Potential applications include optical and electronic devices, sensors, and nano-scale machines. The multiscale character of processes related to fabrication and physics of such materials requires using a combination of different approaches such as (a) classical dynamics, (b) direct Born-Oppenheimer dynamics, (c) quantum dynamics for electrons and (d) quantum dynamics for selected nuclei. We describe our effort on optimization of classical reactive molecular dynamics and density-functional tight binding method, which is a core method in our direct and quantum dynamics studies. We find that optimization is critical for efficient use of high-end machines. Choosing the optimal configuration for the numerical library and compilers can result in four-fold speedup of direct dynamics as compared with default programming environment. The integration algorithm and parallelization approach must also be tailored for the computing environment. The efficacy of possible choices is discussed.

Original languageEnglish (US)
Title of host publicationProceedings of the XSEDE12 Conference
Subtitle of host publicationBridging from the eXtreme to the Campus and Beyond
DOIs
StatePublished - 2012
Externally publishedYes
Event1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the Campus and Beyond, XSEDE12 - Chicago, IL, United States
Duration: Jul 16 2012Jul 19 2012

Other

Other1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the Campus and Beyond, XSEDE12
CountryUnited States
CityChicago, IL
Period07/16/1207/19/12

Keywords

  • ACM proceedings
  • advanced materials
  • BLAS
  • Cray XT5
  • density-functional tight binding
  • high-throughput
  • LAPACK
  • linear algebra
  • material science
  • molecular dynamics
  • multiscale-modeling
  • quantum chemistry
  • scientific libraries
  • scientific-computing

ASJC Scopus subject areas

  • Human-Computer Interaction
  • Computer Networks and Communications
  • Computer Vision and Pattern Recognition
  • Software

Fingerprint Dive into the research topics of 'Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials'. Together they form a unique fingerprint.

Cite this