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The world's first GPU-accelerated MD program creation
Recently, the high-performance computing and cheminformatics research group of the Institute of Process Engineering of the Chinese Academy of Sciences established the world's first chemical reaction molecular dynamics (MD) program GMD-Reax based on single GPU (graphics processing unit) acceleration, and its single-node computing power (compared to 8-core CPU) is several times
higher than the international advanced level.
This will enable
the simulation of complex chemical reactions such as coal pyrolysis.
In recent years, attempts to apply GPU cards dedicated to image processing to molecular dynamics calculations have become a hot spot, but classical MD simulates mainly the physical processes of molecular systems and cannot be applied to processes
containing chemical reactions.
Quantum mechanics (chemistry) methods are applied to calculate chemical reactions at the molecular level, and a single computing node can be applied to only a few hundred atoms; The chemical reaction force field ReaxFF proposed by foreign scientists can be increased to thousands of atoms
in combination with classical MD.
If the GPU is used to accelerate ReaxFF
MD, it can be increased to tens of thousands of atoms or even more, making it possible
to simulate complex chemical reactions (such as coal pyrolysis) of some large-scale systems.
(Fang Hong)
