[gmx-users] Computational slow downs when using oscillatory electric field
mark.j.abraham at gmail.com
Mon Jul 1 19:28:02 CEST 2013
I would expect the applied-field code got no work during the lead-up
to 4.6, but I can see no obvious reason why it should run slowly.
Please use diff on your .log files and gmxcheck on your .tpr files to
see what can be learned about what is actually different.
On Mon, Jul 1, 2013 at 6:44 PM, Quick, Ross <raquick at indiana.edu> wrote:
> 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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