Safe and Efficient Boost for Accelerated Molecular Dynamics Simulations

Research conducted by:

Jianming Cui, doctoral candidate in chemical engineering, Penn State, Kristen A. Fichthorn, Merrell Fenske Professor of Chemical Engineering and Professor of Physics

Tags:

chemistry molecular dynamics molecular simulations physics

Research Summary:

Accelerated molecular-dynamics simulations based on hyperdynamics (HD) can significantly improve the efficiency of simulations of condensed-phase systems that evolve via rare events. However, these simulations are not generally easy to apply since appropriate boosts are usually unknown. In this work, the researchers developed a method to predict safe and effective values of the boost.

How Roar played a role in this research:

The researchers were able to test the computational savings with the method. For regular molecular dynamics simulations, it will take 135 wallclock hours to reach 1 microsecond, running on 4 cores of Penn State’s Roar cluster. With the time-boost factor range of 20-40 in Table II, a simulation with OptiBoost will require 12-14 hours (9 hour for selecting a boost and 3-5 hours for HD simulations running on 4 cores). The researchers showed that the computational effort has moved from executing the simulation to selecting the boost.

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