A vectorized algorithm on the ETA 10-P for molecular dynamics simulation of large number of particles confined in a long cylinder
✍ Scribed by J. Mościński; J. Kitowski; Z.A. Rycerz; P.W.M. Jacobs
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 591 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0010-4655
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✦ Synopsis
In this paper we describe an algorithm suitable for molecular dynamics (MD) computer simulation of particles confined in a cylinder and interacting by short-ranged forces. A procedure for determining neighbours is based on sorting the particles according to values of one coordinate along the axis of a cylinder and gathering the values of the other two coordinates due to indices of the sorted list. In addition to the classical cut-off distance an integer cut-off number is introduced.
This and the organization of data structures make that the calculating forces loop is completely vectorized. The algorithm has been devised for the CYBER 205 and ETA 10 computers and is specially efficient for MD simulation in cylindrical micropores.