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pro vyhledávání: '"Kamel Rushaidat"'
Autor:
Younes Nejahi, Mohammad Soroush Barhaghi, Jason Mick, Brock Jackman, Kamel Rushaidat, Yuanzhe Li, Loren Schwiebert, Jeffrey Potoff
Publikováno v:
SoftwareX, Vol 9, Iss , Pp 20-27 (2019)
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal–isobaric, grand canonical,
Externí odkaz:
https://doaj.org/article/4a046e4bbe4a43049a620b38eaf49482
Autor:
Brock Jackman, Younes Nejahi, Kamel Rushaidat, Jeffrey J. Potoff, Loren Schwiebert, Mohammad Soroush Barhaghi, Yuanzhe Li, Jason R. Mick
Publikováno v:
SoftwareX, Vol 9, Iss, Pp 20-27 (2019)
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal–isobaric, grand canonical,
Autor:
Loren Schwiebert, Kamel Rushaidat, Jeffrey J. Potoff, Jason R. Mick, Vincent Russo, Eyad Hailat
Publikováno v:
International Journal of Parallel, Emergent and Distributed Systems. 29:379-400
Graphics processing units (GPUs) offer parallel computing power that usually requires a cluster of networked computers or a supercomputer to accomplish. While writing kernel code is fairly straightforward, achieving efficiency and performance require
Autor:
Brock Jackman, Loren Schwiebert, Jason R. Mick, Mohammad Soroush Barhaghi, Kamel Rushaidat, Jeffrey J. Potoff
Publikováno v:
The Journal of chemical physics. 143(11)
Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, f
Publikováno v:
HPCC/CSS/ICESS
This paper describes efficient, scalable parallel implementations of the conventional cell list method and a modified cell list method to calculate the total system intermolecular Lennard-Jones force interactions in the Monte Carlo Gibbs ensemble. We