Hello, I use ms to export the data file, the file contains relevant parameters. When using lammps plus a semicircle to give a potential function, the following problems occur at run time
ERROR: Incorrect args for pair coefficients (src/KSPACE/pair_lj_cut_coul_long.cpp:620) Last command: pair_coeff 1 4 lj/cut/coul/long none
- The command is as follows:
units real
dimension 3
boundary p p p
atom_style full
pair_style lj/cut/coul/long 12.5
bond_style harmonic
angle_style harmonic
#kspace_style pppm 1.0e-4
kspace_style ewald 1.0e-4
read_data Layer.data extra/atom/types 1
change_box all z delta 0 40 units lattice
region asperity sphere 20 20 64 5 units box
#write_coeff Layer.data #提取力场参数
mass 1 26.981540 # ao
mass 2 15.999400 # oh
mass 3 1.007970 # ho
mass 4 12#.0107 # C
lattice diamond 3.567 #定义晶格类型和晶格常数
create_atoms 4 region asperity #在定义的区域中填充原子
set type 1 charge 1.575 # ao
set type 2 charge -0.95 # oh
set type 3 charge 0.425 # ho
set type 4 charge 0 # C
#pair_modify shift yes mix geometric #原子之间计算参数
#混合势函数
pair_style hybrid lj/cut/coul/long 12.5 tersoff #
pair_coeff 1 1 lj/cut/coul/long 0.0000013297 4.2713219316
pair_coeff 2 2 lj/cut/coul/long 0.1554164124 3.1655200879
pair_coeff 3 3 lj/cut/coul/long 0.0000000000 0.0000000000
pair_coeff * * tersoff SiC.tersoff NULL NULL NULL C
pair_coeff 1 4 lj/cut/coul/long none
pair_coeff 2 4 lj/cut/coul/long none
pair_coeff 3 4 lj/cut/coul/long none
bond_style harmonic
bond_coeff 1 2.1 1.5
region reg1 block INF INF INF INF 0 10 units box
region nt_layer block INF INF INF INF 10 20 units box
group reg1 region reg1
group nt_layer region nt_layer
group thermostat_layer region nt_layer
group boundary_layer_down region reg1
group asperity region asperity
group integrater union asperity
fix 1 asperity rigid single #设置刚体
write_data model.data
Thank you！