Abstract
By using new methods for the parallel solution of elliptic partial differential equations, the teraflops computing power of massively parallel computers can be leveraged to perform electrostatic calculations on large biological systems. This paper describes the adaptive multilevel finite element solution of the Poisson-Boltzmann equation for a microtubule on the NPACI Blue Horizon—a massively parallel IBM RS/6000® SP with eight POWER3 SMP nodes. The microtubule system is 40 nm in length and 24 nm in diameter, consists of roughly 600000 atoms, and has a net charge of −1800 e. Poisson-Boltzmann calculations are performed for several processor configurations, and the algorithm used shows excellent parallel scaling.
Keywords
Massively parallelParallel computingComputer scienceFinite element methodPoisson's equationPoisson distributionBoltzmann equationPartial differential equationComputational sciencePhysicsMathematicsQuantum mechanics
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Publication Info
- Year
- 2001
- Type
- article
- Volume
- 45
- Issue
- 3.4
- Pages
- 427-438
- Citations
- 123
- Access
- Closed
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Cite This
Nathan Baker,
David Sept,
Michael Holst
et al.
(2001).
The adaptive multilevel finite element solution of the Poisson-Boltzmann equation on massively parallel computers.
IBM Journal of Research and Development
, 45
(3.4)
, 427-438.
https://doi.org/10.1147/rd.453.0427
Identifiers
- DOI
- 10.1147/rd.453.0427