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Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics.

Mo Zheng¹, Xiaoxia Li, Li Guo

¹State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, PR China.

Journal of Molecular Graphics & Modelling

|March 5, 2013

Summary

This study introduces GMD-Reax, the first graphics processing unit (GPU) accelerated reactive force field (ReaxFF) molecular dynamics (MD) program. GMD-Reax significantly enhances simulation speeds for complex chemical reactions on desktop workstations.

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Area of Science:

Computational Chemistry
Materials Science
Molecular Dynamics

Background:

Reactive force field (ReaxFF) enables reactive molecular dynamics (ReaxFF MD) simulations for complex chemical reactions.
ReaxFF MD is computationally intensive, posing challenges for achieving large spatio-temporal scales.
Advances in graphics processing units (GPUs) offer potential for accelerating demanding ReaxFF MD simulations.

Purpose of the Study:

To present GMD-Reax, the first GPU-enabled ReaxFF MD program.
To demonstrate the performance improvements of GMD-Reax over CPU implementations.
To provide an efficient computational tool for ReaxFF MD simulations on desktop workstations.

Main Methods:

Development of GPU-accelerated algorithms for ReaxFF MD (GMD-Reax).
Benchmarking GMD-Reax performance on a PC with a NVIDIA C2050 GPU.
Simulation of coal pyrolysis systems with varying numbers of atoms (1378 to 27,283).

Main Results:

GMD-Reax achieved significant speedups compared to CPU-based implementations.
Speedups reached up to 12 times faster than FORTRAN codes and 6 times faster than C codes in Lammps.
Performance was evaluated based on simulation time per time-step.

Conclusions:

GMD-Reax represents a substantial performance improvement for ReaxFF MD simulations.
The GPU-enabled program enables efficient exploration of complex molecular reactions on desktop workstations.
GMD-Reax serves as a valuable computational tool for researchers in chemistry and materials science.