pair_style reax

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Hi Amiri,

You can solve it in two ways.

  1. In the ‘ffield.reax’ force field file, reduce off-diagonal terms deleting the unnecessary ones.

15 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2

1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000

2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000

  1. Increase the number of off-diagonal terms in the Reax source code and then compile it.

Hope this will work.

Best,

Sanjib