کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10349590 | 863684 | 2013 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Accelerating modified Shepard interpolated potential energy calculations using graphics processing units
ترجمه فارسی عنوان
شتاب سریع شپارد، محاسبه انرژی بالقوه را با استفاده از واحد پردازش گرافیکی انجام داد
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
The potential energy surfaces constructed with the modified Shepard interpolation scheme have been widely used in studies of chemical reaction dynamics. However, computational costs of interpolation increase rapidly with the size of the system and the number of data points needed to achieve a given accuracy. In this work, we present a naive Graphics Processing Unit (GPU)-accelerated algorithm for modified Shepard interpolated potential energy calculations and its implementation with the PGI CUDA Fortran language. The benchmark tests on a NVIDIA Tesla C2050 using four interpolated potential energy surfaces (one for H+H2OâH2+OH, two for H+NH3âH2+NH2 and one for H+CH4âH2+CH3) demonstrated a speedup of 50-fold over the original CPU implementation on an Intel E5620 processor and the speedup increases with the system size and the number of data points. This work presents a promising GPU application in the field of chemical reaction dynamics.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 184, Issue 4, April 2013, Pages 1150-1154
Journal: Computer Physics Communications - Volume 184, Issue 4, April 2013, Pages 1150-1154
نویسندگان
Hong Fu, Limin Zheng, Minghui Yang,