Hybrid MPI/OpenMP Parallelization of the Effective Fragment Potential Method in the libefp Software Library

被引：20
|
作者：
Kaliman, Ilya A. [1 ]
Slipchenko, Lyudmila V. [1 ]
机构：
[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2015年 / 36卷 / 02期
基金：
美国国家科学基金会;
关键词：
Effective Fragment Potential; parallel; Message Passing Interface; OpenMP; libefp; INTERMOLECULAR PAULI REPULSION; APPROXIMATE FORMULA; SOLVATION; MOLECULES; ENERGIES; ANIONS;
D O I：
10.1002/jcc.23772
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A new hybrid MPI/OpenMP parallelization scheme is introduced for the Effective Fragment Potential (EFP) method implemented in the libefp software library. The new implementation employs dynamic load balancing algorithm that uses a master/slave model. The software shows excellent parallel scaling up to several hundreds of CPU-cores across multiple nodes. The code uses functions only from the well-established MPI-1 standard that simplifies portability of the library. This new parallel EFP implementation greatly expands the applicability of the EFP and QM/EFP methods by extending attainable time- and length-scales. (c) 2014 Wiley Periodicals, Inc.
引用
收藏
页码：129 / 135
页数：7
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