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 language | English (US) |
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Title of host publication | Proceedings of the XSEDE12 Conference |
Subtitle of host publication | Bridging from the eXtreme to the Campus and Beyond |
DOIs | |
State | Published - 2012 |
Externally published | Yes |
Event | 1st 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 2012 → Jul 19 2012 |
Other
Other | 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the Campus and Beyond, XSEDE12 |
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Country/Territory | United States |
City | Chicago, IL |
Period | 07/16/12 → 07/19/12 |
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