Dear LAMMPS Users,
I am using a custom force field which is a combination of up tho 5 gaussian functions and a repulsive r12 term. I am thus using the hybrid/overlay pair_style like:
pair_style hybrid/overlay lj/cut/coul/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 dpd/tstat 300 300 20 43567
Then follow the coefficients:
pair_coeff 1 1 lj/cut/coul/cut 7.253484e+05 1
pair_coeff 1 1 gauss/cut 1 -4.858088e-01 4.594137 5.655362e-01
pair_coeff 1 1 gauss/cut 2 3.860048e-01 6.773912 6.827464e-01
pair_coeff 1 1 gauss/cut 3 1.928422e-01 10.612959 9.192791e-01
pair_coeff 1 2 lj/cut/coul/cut 1.813008e+06 1
pair_coeff 1 2 gauss/cut 1 2.577609e-01 7.202817 5.013672e-01
pair_coeff 1 2 gauss/cut 2 -1.029851e+00 5.160473 7.161932e-01
pair_coeff 1 2 gauss/cut 3 1.899216e-01 10.383490 7.565813e-01
pair_coeff 1 2 gauss/cut 4 -4.852090e-01 4.220978 4.020288e-01
pair_coeff 1 2 gauss/cut 5 5.214207e-02 12.734010 3.953330e-01
etc...
Because this is quite long and messy in the LAMMPS run parameters file, I want to move these pair coefficients to the data file. So I did this:
pair_style hybrid/overlay lj/cut/coul/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 gauss/cut 15.0 dpd/tstat 300 300 20 43567
read_data mydata.in
With the extra section:
PairIJ Coeffs
1 1 lj/cut/coul/cut 7.253484e+05 1
1 1 gauss/cut 1 -4.858088e-01 4.594137 5.655362e-01
1 1 gauss/cut 2 3.860048e-01 6.773912 6.827464e-01
1 1 gauss/cut 3 1.928422e-01 10.612959 9.192791e-01
1 2 lj/cut/coul/cut 1.813008e+06 1
1 2 gauss/cut 1 2.577609e-01 7.202817 5.013672e-01
1 2 gauss/cut 2 -1.029851e+00 5.160473 7.161932e-01
1 2 gauss/cut 3 1.899216e-01 10.383490 7.565813e-01
1 2 gauss/cut 4 -4.852090e-01 4.220978 4.020288e-01
1 2 gauss/cut 5 5.214207e-02 12.734010 3.953330e-01
etc...
When i run LAMMPS with these file, I get the error:
ERROR: Unknown identifier in data file: 2 5 gauss/cut 5 -7.144944e-02 12.253804 5.385440e-01 (../read_data.cpp:464)
This line corresponds to the 105