Hi Ross,
It appears once at the end of the simulation. Currently, I’m running a new simulation and I can verify this in 6 hours time.
Best regards
George
> On 11 Jan 2016, at 17:14, Ross Walker <ross.rosswalker.co.uk> wrote:
>
> 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 - 08:30:06 PST
