计算机科学
SIMD公司
集合(抽象数据类型)
计算科学
软件
区域分解方法
并行计算
多线程
复制品
线程(计算)
操作系统
热力学
物理
有限元法
艺术
视觉艺术
程序设计语言
作者
Mark Abraham,Teemu J. Murtola,Roland Schulz,Szilárd Páll,Jeremy C. Smith,Berk Hess,Erik Lindahl
出处
期刊:SoftwareX
[Elsevier]
日期:2015-09-01
卷期号:1-2: 19-25
被引量:14568
标识
DOI:10.1016/j.softx.2015.06.001
摘要
GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis tools. Several advanced techniques for free-energy calculations are supported. In version 5, it reaches new performance heights, through several new and enhanced parallelization algorithms. These work on every level; SIMD registers inside cores, multithreading, heterogeneous CPU–GPU acceleration, state-of-the-art 3D domain decomposition, and ensemble-level parallelization through built-in replica exchange and the separate Copernicus framework. The latest best-in-class compressed trajectory storage format is supported.
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