Task-based parallel computation of the density matrix in quantum-based molecular dynamics using graph partitioning. (English) Zbl 1383.82005
The paper under review presents a way to improve the performance of electronic structure calculations that rely on accurate density matrix calculations. In this paper, the authors are interested in studying how runtime systems can be used for automatic load-balancing in G-SP2 (graph-based second-order spectral projection) calculations to fully exploit computing resources. Some previous methods are extended which were designed to minimize the total computational cost of density matrix calculations via G-SP2 but without any considerations about the details of the parallel framework. The effectiveness of different ways to generate subproblems is also investigated. A simple locality-based scheme can be advantageous in certain cases, but packages like the standard graph partitioning software package METIS are more general and take distance into account indirectly. In the final part of this paper, some numerical approach illustrate the results.
Reviewer: Vicenţiu D. Rădulescu (Craiova)
MSC:
| 82-08 | Computational methods (statistical mechanics) (MSC2010) |
| 82-04 | Software, source code, etc. for problems pertaining to statistical mechanics |
| 81V55 | Molecular physics |
| 82C80 | Numerical methods of time-dependent statistical mechanics (MSC2010) |
| 82B10 | Quantum equilibrium statistical mechanics (general) |
| 15-04 | Software, source code, etc. for problems pertaining to linear algebra |
| 92E10 | Molecular structure (graph-theoretic methods, methods of differential topology, etc.) |
| 65Y05 | Parallel numerical computation |
| 82D60 | Statistical mechanics of polymers |
Keywords:
quantum molecular dynamics; asynchronous parallel programming; graph partitioning; density matrixReferences:
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