VECTORIZED AND PARALLELIZED ALGORITHMS FOR MULTI-MILLION PARTICLE MD-SIMULATION

Wolfgang Form (), Nobuyasu Ito and Gregory A. Kohring
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Wolfgang Form: HLRZ Forschungszentrum, 52425 Jülich, Germany
Nobuyasu Ito: HLRZ Forschungszentrum, 52425 Jülich, Germany;
Gregory A. Kohring: HLRZ Forschungszentrum, 52425 Jülich, Germany

International Journal of Modern Physics C (IJMPC), 1993, vol. 04, issue 06, 1085-1101

Abstract: We present fully vectorized and parallelized algorithms for the molecular dynamics simulation of particle systems with short-range interaction. Speed of million particle updates per second are achieved with modern vector and parallel computers, thus making the simulation of million particle systems possible. We present results for the Cray YMP, JAERI/NEC MONTE-4 vector computers and the Intel Paragon XP/S and Thinking Machine CM-5 parallel computers.

Date: 1993
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DOI: 10.1142/S0129183193000847

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