0

I'm a novice in lammps, I normally reproduce a case in Github（https://github.com/simongravelle/lammps-input-files/tree/main/interfaces/water-in-cnt）, in which a hybrid potential is used:

pair_style hybrid airebo 2.5 1 1 lj/cut/tip4p/long 1 2 1 1 0.1546 12.0

, but I'm running At the time, it was found that there might be a problem with the pair_coeff setting in the case. Its pair_coeff is set as follows, I've checked the manual, but I still don't know what's wrong, I keep getting an error:

ERROR: Incorrect args for pair coefficients (src/MANYBODY/pair_airebo.cpp:178)

#Mass
mass 1 15.9994 # O (water TIP4P/2005)
mass 2 1.008 # H (water TIP4P/2005)
mass 3 12.011 # C (CNT AIREBO)

#Pair Coeff
pair_coeff * * airebo ../lammps/LAMMPS 64-bit 8Feb2023-MPI with Python/Potentials/CH.airebo NULL NULL C 
pair_coeff * * lj/cut/tip4p/long 0 0
pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589 # O-O (water TIP4P/2005)
pair_coeff 1 3 lj/cut/tip4p/long 0.00494351 3.28 # O-C (amber)


#Bond
bond_coeff 1 1000 0.9572 # H-O键(water TIP4P/2005)

#Angle
angle_coeff 1 1000 104.52 # H-O-H角(water TIP4P/2005)
吳海濱
  • 71
  • 5
  • I found that this may have something to do with the type of atom in my data file. In the data file:#data file 748 atoms 32 bonds 16 angles 3 atom types 1 bond types 1 angle types 2 extra bond per atom 1 extra angle per atom 2 extra special per atom -10 10 xlo xhi -10 10 ylo yhi -28.3196 28.3196 zlo zhi – 吳海濱 Mar 24 '23 at 06:30

0 Answers0