Hi Jason,
Agreed - if that's the only place where it is occurring.
.George: Does the warning only appear a bunch of times at the beginning of a run or does it occur continually throughout the simulation?
All the best
Ross
> On Jan 11, 2016, at 05:12, Jason Swails <jason.swails.gmail.com> wrote:
>
> On Sun, Jan 10, 2016 at 1:20 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
>
>>
>> Note there is this option --fno-underflow-warning. Jason perhaps we should
>> include this in the build flags. Although that probably means checking
>> compiler versions for compatibility with the sign. Sigh...
>>
>
> ​Makes more sense to me to just avoid the divide-by-zero. If sander or
> pmemd encounters a zero, it can either set the scaling factors to 0 (which
> will 0-out the 1-4 even if the pair *is* mistakenly included in the 1-4
> loop), or set it manually to something huge to make the simulation blow
> up. Seems more portable and future-proof to me...
>
> All the best,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Mon Jan 11 2016 - 08:30:04 PST
