Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS

Abstract
An accurate and efficient algorithm for calculating the 3D pressure field has been developed and implemented in the open-source molecular dynamics package, LAMMPS. Additionally, an algorithm to compute the pressure profile along the radial direction in spherical coordinates has also been implemented. The latter is particularly useful for systems showing a spherical symmetry such as micelles and vesicles. These methods yield precise pressure fields based on the Irving–Kirkwood contour integrat...

Title of program: Compute stress spatial
Catalogue Id: AEVH_v1_0

Nature of problem
A precise calculation of the pressure (stress) field requires the implementation of the contour integration [2] for each pair in the cluster potentials.

Versions of this program held in the CPC repository in Mendeley Data
AEVH_v1_0; Compute stress spatial; 10.1016/j.cpc.2014.11.017
AEVH_v1_0; Compute stress spatial; 10.1016/j.cpc.2014.11.017

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
本研究开发了一种高精度且高效的三维压力场计算算法，并将其集成至开源分子动力学软件包LAMMPS中。此外，还实现了一套可在球坐标系下沿径向计算压力分布的算法，该算法对胶束、囊泡等具有球对称性的体系尤为适用。上述方法基于欧文-柯克伍德围道积分（Irving–Kirkwood contour integration）可输出高精度压力场（原文此处存在截断）。

程序标题：Compute stress spatial
目录编号：AEVH_v1_0

问题本质
精确计算压力（应力）场时，需对团簇势中的每一对粒子执行围道积分[2]。

存放在Mendeley Data的CPC知识库中的该程序版本：
AEVH_v1_0; Compute stress spatial; 10.1016/j.cpc.2014.11.017
AEVH_v1_0; Compute stress spatial; 10.1016/j.cpc.2014.11.017

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）