[lammps-users] "All pair coeffs are not set" error with lj/cut and all pair coeffs set

Dear list users,

I get the “all pair coeffs are not set” error running the following code which stops at the energy minimization part throwing that error. I know there are probably multiple issues. for example, I have to figure out how to actually run energy minimization for a rigid molecule. But what Im completely stuck on is the fact that it says pair coefficients are not set when they are all explicitly listed.

The molecule file is attached to this email

testing_rigid.txt (1.47 KB)

you have requested a total of 6 atom types in your create_box command, but you set parameters only for 5 of them. that is why the error.
if I insert the command “info coeffs” before the minimize command I get:

Printed on Thu Jul 01 08:22:34 2021

Coeff status information:

Pair Coeffs:
1 1: is set
1 2: is set
1 3: is set
1 4: is set
1 5: is set
1 6: is not set
2 2: is set
2 3: is set
2 4: is set
2 5: is set
2 6: is not set
3 3: is set
3 4: is set
3 5: is set
3 6: is not set
4 4: is set
4 5: is set
4 6: is not set
5 5: is set
5 6: is not set
6 6: is not set

Bond Coeffs:
1: is set
2: is set
3: is set
4: is set
5: is set

Angle Coeffs:
1: is set
2: is set
3: is set
4: is set
5: is not set
6: is not set

Dihedral Coeffs:
1: is set
2: is set
3: is set
4: is not set
5: is not set


the only way to do something equivalent to a minimization with rigid bodies is to run an MD with a temperature ramp to zero.