Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aevh_v1_0.tar.gz(146 Kbytes) | ||
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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_0Distribution 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]. | ||

Restrictions: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. | ||

References: | ||

[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. |

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