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各位大佬。我在运行LAMMPS发生如下报错,我的体系是描述有机分子在水溶液中的这么个体系,有机分子我用的reaxff力场,分子中的Zn2+用的文献力场,H2O用的SPC,目前运行是water的SPC模型部分出了问题,请大佬帮忙指正,谢谢。
输出文件打印:
LAMMPS (23 Jun 2022 - Update 4)
using 1 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading data file ...
orthogonal box = (0 0 0) to (20 20 20)
4 by 4 by 4 MPI processor grid
reading atoms ...
722 atoms
read_data CPU = 0.072 seconds
Setting atom values ...
8 settings made for charge
Setting atom values ...
24 settings made for charge
Setting atom values ...
8 settings made for charge
Setting atom values ...
24 settings made for charge
Setting atom values ...
4 settings made for charge
Setting atom values ...
433 settings made for charge
Setting atom values ...
221 settings made for charge
ERROR: Bond_style command when no bonds allowed (src/input.cpp:1345)
Last command: bond_style harmonic
输入in文件主要内容:
# Initialization
units real
dimension 3
boundary p p p
atom_style charge
# Atom definition
read_data ZnOTF2_H2O.data
# Force field settings
pair_style hybrid reaxff NULL lj/cut/coul/long 9.0
# Mass and atom types
mass 1 32.065 # S
mass 2 15.9994 # O
mass 3 12.0107 # C
mass 4 1.00794 # H
mass 5 65.409 # Zn
mass 6 1.00794 # H
mass 7 15.9994 # O
# Define other masses and atom types as needed
set type 1 charge 0
set type 2 charge 0
set type 3 charge 0
set type 4 charge 0
set type 5 charge 0
set type 6 charge 0.4238
set type 7 charge -0.8476
# Force field parameters for molecule
pair_coeff * * reaxff reaxff_JPCL S O C H NULL NULL NULL
fix reax all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
# Define other pair coefficients as needed
# Force field parameters for Zn2+
pair_coeff 5 5 lj/cut/coul/long 0.046 1.568
pair_coeff 2 5 lj/cut/coul/long 0.0 2.367
pair_coeff 5 6 lj/cut/coul/long 0.0 0.0 # Hydorgen-Zinc interactions
pair_coeff 5 7 lj/cut/coul/long 0.0 2.367 # Oxygen-Zinc interactions
# SPC Water model
pair_coeff 7 7 lj/cut/coul/long 0.1553 3.166 #8=Ow,7=Hw
pair_coeff 6 7 lj/cut/coul/long 0.0 0.0
pair_coeff 6 6 lj/cut/coul/long 0.0 0.0
pair_coeff 1 6 lj/cut/coul/long 0.0 0.0
pair_coeff 2 6 lj/cut/coul/long 0.0 0.0
pair_coeff 3 6 lj/cut/coul/long 0.0 0.0
pair_coeff 4 6 lj/cut/coul/long 0.0 0.0
pair_coeff 1 7 lj/cut/coul/long 0.0 0.0
pair_coeff 2 7 lj/cut/coul/long 0.0 0.0
pair_coeff 3 7 lj/cut/coul/long 0.0 0.0
pair_coeff 4 7 lj/cut/coul/long 0.0 0.0
kspace_style pppm 1.0e-4
bond_style harmonic
bond_coeff 7 0.0 1.0 #8=Ow-Hw
angle_style harmonic
angle_coeff 7 0.0 109.47 #8=Hw-Ow-Hw
group watergroup type 6 7
fix 1 watergroup shake 0.0001 20 0 b 1 a 1
# Define other water-related interactions as needed
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