Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aevh_v1_0.tar.gz(146 Kbytes)|
|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++.|
|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.|
Nature of problem:
A precise calculation of the pressure (stress) field requires the implementation of the contour integration  for each pair in the cluster potentials.
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 .
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.
The examples provided takes between 3 and 6 minutes each to run.
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|||P. Schofield and J. R. Henderson, Proc. R. Soc. Lond. A. 379 (1982) 231.|
|||T. Nakamura, W. Shinoda, and T. Ikeshoji, J. Chem. Phys., 135 (2011) 094106.|
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