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Manuscript Title: Precise Calculation of the Local Pressure Tensor in Cartesian and Spherical Coordinates in LAMMPS
Authors: Takenobu Nakamura, Shuhei Kawamoto, Wataru Shinoda
Program title: Compute stress spatial
Catalogue identifier: AEVH_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 190(2015)120
Programming language: C++.
Computer: All.
Operating system: All.
Supplementary material: The input and expected output for the examples given in the manuscript can be downloaded here.
Keywords: Pressure field, Irving-Kirkwood Contour, Molecular Dynamics.
Classification: 7.7.

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.

Solution method:
We have implemented the method for calculating the local-volume average of the pressure field expressed by a contour integration with a delta function for the given molecular configuration obtained by molecular dynamics simulation [3].

Because the definition of pressure field is based on the contour integration, the long-range interactions represented as Ewald summation is not included. In addition, the potential represented as a combination of pair and angle potential, such as Tersoff and Stillinger-Weber potential, and the interaction as a geometric constraint (shake, rigid body, etc) are not available for current version.

Running time:
The examples provided takes between 3 and 6 minutes each to run.

[1] S. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys. 117 (1995) 1-19.
[2] P. Schofield and J. R. Henderson, Proc. R. Soc. Lond. A. 379 (1982) 231.
[3] T. Nakamura, W. Shinoda, and T. Ikeshoji, J. Chem. Phys., 135 (2011) 094106.