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

Published: 01-01-2015| Version 1 | DOI: 10.17632/58n8gf59wg.1
Takenobu Nakamura,
Shuhei Kawamoto,
Wataru Shinoda


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)