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Displaying 1-4 out of 4 total
An SPMD-Like Algorithm for Parallelizing Molecular Dynamics Using OpenMP
Found in: Computing in Science & Engineering
By Mingze Bai,Shixin Sun,Hong Tang,Yusheng Dou,Glenn V. Lo
Issue Date:July 2013
pp. 48-56
The efficiency and scalability of early efforts to parallelize molecular dynamics calculations on shared-memory systems using OpenMP have been limited by attempts to avoid data race. Recent work has produced better performance, but involves significant rev...
Performance of LAMMPS Code on Intel Quad-Core Xeon
Found in: Network and Parallel Computing Workshops, IFIP International Conference on
By Mingze Bai, Yusheng Dou, Hong Tang, Shixin Sun
Issue Date:October 2009
pp. 156-160
Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code was examined in an Intel Quad-Core Xeon platform for its speedup and scaling ability. The study shows that the most time-consuming task in the code is force computing and this part can...
Molecular Response to Ultrashort Laser Pulses
Found in: Computing in Science and Engineering
By Hong Tang, Yusheng Dou, Mingze Bai
Issue Date:May 2009
pp. 47-53
Experimental methods and static quantum calculations can't always give the most realistic picture of the reaction dynamics that laser pulse irradiation induces. Semiclassical dynamics simulations offer an alternative.
Parallel Computing in Semiclassical Dynamics Simulation of Photochemical Reactions
Found in: Network and Parallel Computing Workshops, IFIP International Conference on
By Yusheng Dou, Mingze Bai, Hongjian Li, Hong Tang
Issue Date:October 2008
pp. 267-272
The application of the semiclassical dynamics simulation on a parallel computer has been found to be a challenge. The most time consumable computations in this large scale simulation package are the calculations of the Hamiltonian matrix elements, determin...