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

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

Extending parallel scalability of LAMMPS and multiscale reactive molecular simulations

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

Content Provider	ACM Digital Library
Author	Nugawela, Dulma Garashchuk, Sophya Krstic, Predrag Irle, Stephan Hadri, Bilel Stuart, Steven J. Jakowski, Jacek
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.
Starting Page	1
Ending Page	7
Page Count	7
File Format	PDF
ISBN	9781450316026
DOI	10.1145/2335755.2335832
Language	English
Publisher	Association for Computing Machinery (ACM)
Publisher Date	2012-07-16
Publisher Place	New York
Access Restriction	Subscribed
Subject Keyword	High-throughput Blas Material science Quantum chemistry Molecular dynamics Scientific libraries Scientific-computing Density-functional tight binding Cray xt5 Lapack Multiscale-modeling Acm proceedings Linear algebra Advanced materials
Content Type	Text
Resource Type	Article

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
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