[gmx-users] Troubleshooting Generic Floating Point Exception Errors

[Mark Abraham]

Hi,

Depends when you see them. From mdrun, you're generally blowing up (see
user guide and FAQ list). From tools, maybe your input data is somehow bad
(or bad in part, so try different parts), or you ran into a silent size
limitation in the code (see if a smaller data set works and if so file a
bug). Always visualize trajectories to check for sanity before you do any
numerical analysis. Countless millions of simulation hours have been wasted
by people too lazy for that!

Mark

On Mon., 9 Mar. 2020, 20:32 Travis Meyer, <travis.meyer at rutgers.edu> wrote:

> Hello all,
>
> I am a very new user to GROMACS and MD simulations in general. While going
> through some tutorials and other test simulations I've been getting some
> floating point exception errors. I recognize that there are a vast number
> of problems that could be causing this - I am not looking for any solutions
> to a specific problem, but am mostly wondering if there is a good procedure
> for troubleshooting these errors. Are there a couple of most-likely
> culprits which I should check first?
>
> Thanks in advance!
> Travis
>
>
> Travis Meyer, Ph.D.
> INSPIRE Postdoctoral Fellow
> Gormley Lab, Rutgers University
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