Incorrect args for pair coefficients from buck/coul/cut command

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1

Dear users,

I have issue regrading the interatomic potential while I used buck/coul/cut command. I received " ERROR: Incorrect args for pair coefficients (…/pair_buck_coul_cut.cpp:253) ". Please provide me suggestion to solve this problem. File scripts are attached with email.

Thanks,
Vincent

test.in (1.09 KB)

data.in (19.9 KB)

2

I think there’s two problems. You don’t define the pair coeffs for all pair combinations, and you got the order of the atom types wrong. LAMMPS wants the smaller atom type first, so the last line has to be

pair_coeff 3 4 63365.7429 0.258583 778.113