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Vectorized link cell Fortran code for molecular dynamics simulations for a large number of particles
| Content Provider | Semantic Scholar |
|---|---|
| Author | Grest, Gary Stephen Dünweg, Burkhard Kremer, Kurt |
| Copyright Year | 1989 |
| Abstract | A highly efficient procedure for calculating forces in a molecular dynamics simulation on a vector computer is described. The algorithm is feasible for several thousand particles on currently available machines. The efficiency comes about by a combination of a Verlet table with a link cell algorithm. By a double list data structure, that treats the pairs of interacting particles in a symmetrical manner, the vectorization can be improved significantly. Moreover, the “layering algorithm” recently described by Rapaport can be incorporated. A standard Fortran formulation of the basic procedure is given. We test the algorithm on a Cray XMP/416 for two different Lennard-Jones fluids with interactions truncated at 216 α and 2.5 α. The CPU time is shown to increase linearly with system size. Our link cell method proves to be more efficient than a straightforward search over all pairs as soon as the particle number exceeds about 500. |
| Starting Page | 269 |
| Ending Page | 285 |
| Page Count | 17 |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/0010-4655(89)90125-2 |
| Volume Number | 55 |
| Alternate Webpage(s) | http://pds4.egloos.com/pds/200703/02/34/grest(1989)_vectorized%20link%20cell.pdf |
| Alternate Webpage(s) | https://doi.org/10.1016/0010-4655%2889%2990125-2 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
