کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4951560 | 1441479 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Massively parallel first-principles simulation of electron dynamics in materials
ترجمه فارسی عنوان
شبیه سازی اولیه الکترونهای مغناطیسی از پویایی الکترون در مواد
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
نظریه محاسباتی و ریاضیات
چکیده انگلیسی
We present a highly scalable, parallel implementation of first-principles electron dynamics coupled with molecular dynamics (MD). By using optimized kernels, network topology aware communication, and by fully distributing all terms in the time-dependent Kohn-Sham equation, we demonstrate unprecedented time to solution for disordered aluminum systems of 2000 atoms (22,000 electrons) and 5400 atoms (59,400 electrons), with wall clock time as low as 7.5Â s per MD time step. Despite a significant amount of non-local communication required in every iteration, we achieved excellent strong scaling and sustained performance on the Sequoia Blue Gene/Q supercomputer at LLNL. We obtained up to 59% of the theoretical sustained peak performance on 16,384 nodes and performance of 8.75Â Petaflop/s (43% of theoretical peak) on the full 98,304 node machine (1,572,864 cores). Scalable explicit electron dynamics allows for the study of phenomena beyond the reach of standard first-principles MD, in particular, materials subject to strong or rapid perturbations, such as pulsed electromagnetic radiation, particle irradiation, or strong electric currents.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Parallel and Distributed Computing - Volume 106, August 2017, Pages 205-214
Journal: Journal of Parallel and Distributed Computing - Volume 106, August 2017, Pages 205-214
نویسندگان
Erik W. Draeger, Xavier Andrade, John A. Gunnels, Abhinav Bhatele, André Schleife, Alfredo A. Correa,