کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4977926 1452106 2017 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
GPU implementations of some many-body potentials for molecular dynamics simulations
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزار
پیش نمایش صفحه اول مقاله
GPU implementations of some many-body potentials for molecular dynamics simulations
چکیده انگلیسی
We study the efficiency of OpenCL implementations for Tersoff and embedded-atom interatomic potentials. We show that Tersoff potential can be computed faster using atomic operations rather than using longer kernel code. On the contrary better performance can be gained for embedded-atom potential without atomic operations. Numerical force computation algorithm is the slowest but shows the best scaling with the highest GPU acceleration. The GPU acceleration of different algorithms was evaluated and compared to the serial implementations of similar algorithms. The performance of GPU implementations is superior to their serial counterparts and depends on the algorithm and arithmetic precision. The corresponding benchmarks and performance comparison were done using NVidia GPUs and Intel CPUs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Advances in Engineering Software - Volume 111, September 2017, Pages 43-51
نویسندگان
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