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ERROR: Number of element to type mappings does not match number of atom types (../pair_eam_alloy.cpp:50)
Last command: pair_coeff * * eam/alloy Pb_Cu.eam.alloy Pb Cu NULL
势函数文件是pb cu的二元合金势函数文件,做的是水滴在铜铅合金上的润湿。
部分in文件内容:
# --------------------- 基础设定 ---------------------
units metal
dimension 3
boundary p p p
timestep 0.001
atom_style full
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
# --------------------- 读取data ---------------------
read_data cu_h2o.data
# --------------------- 力场设定 ---------------------
kspace_style pppm 1.0e-4
pair_style hybrid eam/alloy lj/cut/coul/long 10.0
bond_style harmonic
angle_style harmonic
pair_coeff * * eam/alloy Pb_Cu.eam.alloy Pb Cu NULL
pair_coeff 3 3 lj/cut/coul/long 0.006739 3.16552 # o
pair_coeff 4 4 lj/cut/coul/long 0.0000000000 0.0000000000 # h
pair_coeff 3 4 lj/cut/coul/long 0 0 #o-h
pair_coeff 2 3 lj/cut/coul/long 0.052520151 2.720475282 #Cu-o
pair_coeff 2 4 lj/cut/coul/long 0 0 #Cu-h
pair_coeff 1 3 lj/cut/coul/long 0.01 3.0 # Pb-O
pair_coeff 1 4 lj/cut/coul/long 0.005 2.5 # Pb-H
bond_coeff 1 540.6336 0.9600 # o*-h*
angle_coeff 1 50.0000 104.5000 # h*-o*-h*
data文件:
LAMMPS data file. msi2lmp v3.9.11 / 6 Sep 2024 / CGCMM for cu_h2o
41230 atoms
4394 bonds
2197 angles
0 dihedrals
0 impropers
4 atom types
1 bond types
1 angle types
-0.500000000 130.629200000 xlo xhi
-0.500000000 130.629200000 ylo yhi
-0.500000000 150.480243039 zlo zhi
Masses
1 207.200000 # Pb
2 63.546000 # Cu
3 15.999400 # o*
4 1.007970 # h*
请问各位知道错误是哪里吗?自己研究好久了没找出问题。
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