Efficiency of classical molecular dynamics algorithms on supercomputing hardware (Q2827943)
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scientific article; zbMATH DE number 6642492
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Efficiency of classical molecular dynamics algorithms on supercomputing hardware |
scientific article; zbMATH DE number 6642492 |
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21 October 2016
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algorithms for computer arithmetic
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algorithms for specific classes of architectures
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complexity and performance of numerical algorithms
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quantum algorithms and complexity
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LAMMPS
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Efficiency of classical molecular dynamics algorithms on supercomputing hardware (English)
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A new notion of the metric ``time of calculation -- peak performance'' based on practical grounds is introduced as a clear criterion of the calculation efficiency of some algorithms and corresponding software. The known program LINPACK fails to satisfy necessary requirements. Here, the metric introduced is applied for comparison of different program software (modern and old-fashioned) by use the test program software LAMMPS widely applied in quantum and molecular approaches to modeling processes. It is demonstrated that the metric can be efficiently used for definitive comparison of different combinations of central processors, accelerators and interconnects.
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