Running an Efficient Molecular Dynamics Simulation

A poor choice of job submission or simulation parameters leads to poor performance and a waste of computing resources when running molecular dynamics simulations.
A common mistake is requesting too many CPUs or GPUs to run a simulation as fast as possible. However, the fastest simulations may be inefficient due to poor parallel scaling. As a result, such simulations use excessive resources and negatively impact priority, resulting in longer queue times and reduced productivity.
To help you improve your productivity, read our Highly Qualified blog post, and learn about our Molecular Dynamics Performance Guide