On Mon, Dec 10, 2012, Bernhard Poll wrote:
>
> I got some problems simulating a molecule containing a sulfonic acid
> substitution. The simulation aborts during the pre-processing heat-up
> giving no error in the heat.out (it writes the first line of the heat-up
> process (NSTEP= 0 TIME (PS) = 0.000 etc.) in section 4.results in the
> heat.out).
Usual debugging advice: run a short test with ntpr=1 and nstlim=20. Try it
with both cpu and gpu codes. In this way you can try to narrow down the
source of the problem. If you find things like very bad energies or
temperatures, examine the molecule gometry, looking especially at positions
of the hydrogens in your sulfonic acid -- maybe they are getting too close
to oxygen atoms.
...dac
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Received on Mon Dec 10 2012 - 06:00:05 PST
