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标题: 请问lammps出现这样的报错应该怎么改？ERROR: Number of element to type mappings... [打印本页]

作者
Author: 1076289170 时间: 2025-5-20 15:08
标题: 请问lammps出现这样的报错应该怎么改？ERROR: Number of element to type mappings...
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。

作者
Author: XNW 时间: 2025-7-8 11:34
请问解决了吗

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