[gmx-users] Computational slow downs when using oscillatory electric field

Quick, Ross raquick at indiana.edu
Mon Jul 1 18:44:54 CEST 2013


I am using the oscillatory electric field function in gromacs 4.6.1. I have experienced slow downs in computation efficiency (50% decrease or more) between the oscillatory electric field simulations and simulations with no applied electric field. Has anyone experience similar decreases in efficiency? Has anyone overcome these problems? I am simulating a large system (e.g. millions of atoms including explicit water) and that could be part of the problem, but I still experience large slow downs going from no applied field to applied oscillatory field.

Any insights are appreciated. Thanks so much,

Ross Quick

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