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