Short answer = yes.
Long answer = this should strictly be an unsigned int - so 4Gig steps although right now it is signed so 2gig steps. We could change this to long long and make it 64 bit which would allow many many more steps but there are almost certainly other 32 bit shorts down the line where this variable is used / compared too so it would likely take quite a lot of code auditing to figure it all out.
Just tell the student they should just add more water to their system so it has more atoms and then the simulation will take longer so they won't be able to do as many steps. ;-)
All the best
Ross
> On Sep 7, 2016, at 21:36, B. Lachele Foley <lfoley.ccrc.uga.edu> wrote:
>
> computers are just gettin' way too fast...
>
>
> A student just complained that:
>
>
> nstlim=
>
> 500000000 works
> 5000000000 doesn't work
>
>
> Is that because it's using a 32-bit integer? (max=2147483647)
>
>
> The error message is:
>
>
> At line 566 of file mdin_ctrl_dat.F90 (unit = 5, file = 'produ.in')
> Fortran runtime error: Integer overflow while reading item 0
> srun: error: node001: task 0: Exited with exit code 2
>
>
> I don't see this as a pressing concern, but it might be a problem coming down the road.
>
>
> :-) Lachele
>
> Dr. B. Lachele Foley
> Associate Research Scientist
> Complex Carbohydrate Research Center
> The University of Georgia
> Athens, GA USA
> lfoley.uga.edu
> http://glycam.org
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Received on Wed Sep 07 2016 - 22:30:02 PDT
