Molecular dynamics on NEC vector systems

High Performance Computing on Vector Systems 2006 - Proceedings of the High Performance Computing Center

Volumn , Issue , 2007, Pages 145-152

  Benkert, Katharina ^a   Gähler, Franz ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

Molecular dynamics; Vector architecture

Indexed keywords

VECTORS;

GRID SEARCH; PERFORMANCE AND SCALABILITIES; SPECIAL ALGORITHMS; VECTOR ARCHITECTURES; VECTOR SYSTEMS;

MOLECULAR DYNAMICS;

EID: 84896649347     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1007/978-3-540-68743-6_10     Document Type: Conference Paper

References (16)

1. Cundall, P., Strack, O.: A distinct element model for granular assemblies. Geotechnique 29(1) (1979) 47-65
2. Rösch, F., Rudhart, C., Roth, J., Trebin, H.R., Gumbsch, P.: Dynamic fracture of icosahedral model quasicrystals: A molecular dynamics study. Phys. Rev. B 72 (2005) 014128
3. Roth, J.: ω-phase and solitary waves induced by shock compression of bcc crystals. Phys. Rev. B 72 (2005) 014126
4. http://www.terafiop-workbench.de/.
5. Daw, M.S., Baskes, M.I.: Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals. Phys. Rev. Lett. 50 (1983) 1285-1288
6. Daw, M.S., Baskes, M.I.: Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 29 (1984) 6443-6453
7. Verlet, L.: Computer experiments on classical fluids: I. Thermodynamical properties of Lennard-Jones molecules. Phys. Rev. 159 (1967) 98-103
8. Quentrec, B., Brot, C.: New methods for searching for neighbours in molecular dynamics computations. J. Comput. Phys. (1973) 430-432
9. Allen, M., Tildesley, D.: Computer simulation of liquids. Clarendon Press (1987)
10. Plimpton, S.J.: Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117 (1995) 1-19
11. Grest, G., Dünweg. B., Kremer, K.: Vectorized link cell fortran code for molecular dynamics simulations for a large number of particles. Comp. Phys. Comm. 55 (1989) 269-285
12. Everaers, R., Kremer, K.: A fast grid search algorithm for molecular dynamics simulations with short-range interactions. Comp. Phys. Comm. 81 (1994) 19-55
13. Gähler, F., Benkert, K.: Atomistic simulations on scalar and vector computers. In: Proceedings of the 2nd Teraflop Workshop, HLRS, Germany, Springer (2005)
14. Stadler, J., Mikulla, R., Trebin, H.R.: IMD: A software package for molecular dynamics studies on parallel computers. Int. J. Mod. Phys. C 8 (1997) 1131-1140 http://www.itap.physik.uni-stuttgart.de/~imd.
15. Baskes, M.I.: Modified embedded-atom potentials for cubic materials and impurities. Phys. Rev. B 46 (1992) 2727-2742
16. Mishin, Y., Mehl, M.J., Papaconstantopoulos, D.A.: Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations. Acta Mat. 53 (2005) 4029-4041