In molecular dynamics, the Lennard Jones potential is a popular first choice for the force calculation between particle pairs, but for some scenarios, such as supercooling of Argon, the standard truncated Lennard Jones potential might introduce inaccuracies in the simulation due to the sudden jump at the cutoff point[GKZ07]. This paper presents the implementation of the vectorized smoothed Lennard Jones potential using three different approaches: auto-vectorized, masked, and gather scatter. Furthermore, the SIMD implementation done in this project is written using the SIMD wrapper library Google Highway to provide a balance of portability and performance.     «

In molecular dynamics, the Lennard Jones potential is a popular first choice for the force calculation between particle pairs, but for some scenarios, such as supercooling of Argon, the standard truncated Lennard Jones potential might introduce inaccuracies in the simulation due to the sudden jump at the cutoff point[GKZ07]. This paper presents the implementation of the vectorized smoothed Lennard Jones potential using three different approaches: auto-vectorized, masked, and gather scatter....     »