GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations

详细信息    查看全文

• 作者：David E. Tanner ; James C. Phillips ; Klaus Schulten
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：July 10, 2012
• 年：2012
• 卷：8
• 期：7
• 页码：2521-2530
• 全文大小：465K
• 年卷期：v.8,no.7(July 10, 2012)
• ISSN：1549-9626

文摘

Molecular dynamics methodologies comprise a vital research tool for structural biology. Molecular dynamics has benefited from technological advances in computing, such as multicore CPUs and graphics processing units (GPUs), but harnessing the full power of hybrid GPU/CPU computers remains difficult. The generalized Born/solvent-accessible surface area implicit solvent model (GB/SA) stands to benefit from hybrid GPU/CPU computers, employing the GPU for the GB calculation and the CPU for the SA calculation. Here, we explore the computational challenges facing GB/SA calculations on hybrid GPU/CPU computers and demonstrate how NAMD, a parallel molecular dynamics program, is able to efficiently utilize GPUs and CPUs simultaneously for fast GB/SA simulations. The hybrid computation principles demonstrated here are generally applicable to parallel applications employing hybrid GPU/CPU calculations.