On Thu, Jul 07, 2016, ATUL KUMAR wrote:
> After running it on CPU version I am getting the following output file
> *vlimit exceeded for step 0; vmax = 190.1244*
> *vlimit exceeded for step 1; vmax = 208.2801*
> *vlimit exceeded for step 2; vmax = ***********
>
> * Coordinate resetting (SHAKE) cannot be accomplished,*
> * deviation is too large*
> * NITER, NIT, LL, I and J are : 0 0 26 88 89*
>
> * Note: This is usually a symptom of some deeper*
> * problem with the energetics of the system.*
You have a very poor starting structure. Run a short simulation starting from
the same place, with ntpr=1; you might also try irest=0. Does the energy
at the beginning match that at the end of the previous run? This is not
something that can be easily debugged by email: you will need to study what
is going on (as Bill suggested, look around atoms 88 and 89).
...dac
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Received on Thu Jul 07 2016 - 06:00:03 PDT
