Computational challenges of large-scale, long-time, first-principles molecular dynamics

被引:19
作者
Kent, P. R. C. [1 ]
机构
[1] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA
来源
SCIDAC 2008: SCIENTIFIC DISCOVERY THROUGH ADVANCED COMPUTING | 2008年 / 125卷
关键词
D O I
10.1088/1742-6596/125/1/012058
中图分类号
TP301 [理论、方法];
学科分类号
081202 ;
摘要
Planerwave density functional calculations have traditionally been able to use the largest available supercomputing resources. We analyze the scalability of modern projector-augmented wave implementations to identify the challenges in performing molecular dynamics calculations of large systems containing many thousands of electrons. Benchmark calculations on the Cray XT4 demonstrate that global linear-algebra operations are the primary reason for limited parallel scalability. Plane-wave related operations can be made sufficiently scalable. Improving parallel linear-algebra performance is an essential step to reaching longer timescales in future large-scale molecular dynamics calculations.
引用
收藏
页数:12
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