David Kofke

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Molecular dynamics simulations are known to run for many days or weeks before completion. In this paper we explore the use of GPUs to accelerate a LennardJones-based molecular dynamics simulation of up to 27000 atoms. We demonstrate speedups that exceed 100x on commodity Nvidia GPUs and discuss the strategies that allow for such exceptional speedups. We(More)
The virial equation of state (VEOS) is a density expansion of the thermodynamic pressure with respect to an ideal-gas reference. Its coefficients can be computed from a molecular model, and become more expensive to calculate at higher order. In this paper, we use GPU to calculate the 8<sup>th</sup>, 9<sup>th</sup> and 10<sup>th</sup> virial coefficients of(More)
Experimental observations of an increase in resistance with decreasing specimen size and under the presence of non-uniform plastic deformation fields have pushed the development for small scale plasticity theories since the early 90’s. The observed phenomenon has been explained in terms of an accumulation of a density of geometrically necessary(More)
11h00-11h45 M. Rousset W. Yang J. Gumbart Y. Lyna Luo N. Hansen 11h45-12h30 M. Spichty D. Kofke J. Hénin E. Gallicchio R. Skeel 12h30-14h00 lunch lunch lunch / Poster lunch 14h00-14h45 F. Legoll L. Pratt Poster P. Hünenberger 14h45-15h30 M. Athènes S. Meloni Poster P. Bolhuis 15h30-16h00 coffee coffee coffee coffee 16h00-16h45 I. Andricioaei A. Aksimentiev(More)
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