strange error computed temperature fix temp/rescale

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


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.


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


thank you all. I will follow your sugestion