An high performance Fortran implementation of a Tight-Binding Molecular Dynamics simulation

Abstract Molecular Dynamics simulations in the Tight-Binding approach allow the study of the ionic and electronic structures of semiconductors. The Tight-Binding codes are characterized by inhomogeneous data distribution and require the repeated diagonalization of a large sparse matrix to compute the whole body of its eigenvalues and eigenvectors. We describe the porting of this code on a parallel computer: we show the parallelization strategy for both the Molecular Dynamics part of the code and for t... Title of program: mdprs Catalogue Id: ADKP_v1_0 Nature of problem The parallel code simulates, using the Tight-Binding Molecular Dynamics technique, the atomistic evolution of semiconductor materials in several thermodynamic environments. Versions of this program held in the CPC repository in Mendeley Data ADKP_v1_0; mdprs; 10.1016/S0010-4655(99)00251-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

【摘要】基于紧束缚（Tight-Binding）近似的分子动力学（Molecular Dynamics）模拟，可用于研究半导体的离子结构与电子结构。该紧束缚程序的数据分布非均匀，且需要对大型稀疏矩阵进行反复对角化运算，以求解其全部本征值与本征向量。本文介绍了该程序在并行计算机上的移植工作：展示了针对程序分子动力学部分以及……的并行化策略。
程序名称：mdprs
目录编号：ADKP_v1_0
问题描述：该并行程序采用紧束缚分子动力学技术，模拟半导体材料在多种热力学环境下的原子尺度演化过程。
Mendeley数据中CPC程序库存储的该程序版本：ADKP_v1_0；mdprs；10.1016/S0010-4655(99)00251-9
本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018）