ERROR: Numeric index is out of bounds::LAMMPS (16 Mar 2018)

Dear all Users,
I want to simulate pentanol in water. For that I got a water box and trying to import pentanol via molecule command. While running the simulation I got an error like “Numeric index is out of bounds” and the last command Lammps read is “dihedral_coeff 1 0.00 0.00 0.30 0.00” . I searched the error but could not find a solution. It will be highly appreciated if anybody can suggest a solution. I have attached my input files if you want to take a look. Thank you.

pentanol.txt (2.56 KB) (3.29 KB) (57 KB)

you need to add “0 dihedral types” to your data file or else the “extra/dihedral/types” flag has no effect.


Thank you very much Axel. It is running now.