Parallel molecular dynamics with the embedded atom method
Parallel computing offers new capabilities for using molecular dynamics (MD) to simulate larger numbers of atoms and longer time scales. In this paper we discuss two methods we have used to implement the embedded atom method (EAM) formalism for molecular dynamics on multiple-instruction/multiple-data (MIMD) parallel computers. The first method (atom-decomposition) is simple and suitable for small numbers of atoms. The second method (force-decomposition) is new and is particularly appropriate for the EAM because all the computations are between pairs of atoms. Both methods have the advantage of not requiring any geometric information about the physical domain being simulated. We present timing results for the two parallel methods on a benchmark EAM problem and briefly indicate how the methods can be used in other kinds of materials MD simulations.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (United States)
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 6564333
- Report Number(s):
- SAND-93-0260C; CONF-921101--110; ON: DE93010683
- Country of Publication:
- United States
- Language:
- English
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ALGORITHMS
ARRAY PROCESSORS
CALCULATION METHODS
COMPUTERIZED SIMULATION
DYNAMICS
ITERATIVE METHODS
MATHEMATICAL LOGIC
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MOLECULES
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