strange error computed temperature fix temp/rescale

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1

Dear All,

I tried to amorphize silicon by heating and cooling it. Unfortunately the calculation stopped before finish. the message error appear :
“ERROR: Computed temperature for fix temp/rescale cannot be 0.0 (…/fix_temp_resc …”

it is strange for me because I do not set fix temp/rescale. Instead, I set it from 300 K to 3500 K.

below is my input file. Hopefully some one can shed light on this problem .

thank you in advance

yours sincerely

Mauludi

2

three comments:

a) consider using reax/c. the reax style is deprecated (and slower)
b) run without "lost ignore"
c) visualize your simulation and see, if there is anything unusual happening.

axel.

3

1 fs is a really large timestep for reaxff, especially at higher temperatures. I would suggest decreasing the timestep until you get converged results.

-Ben

4

thank you all. I will follow your sugestion