帮我生成LAMMPS计算hydro_stress和von Mises stress 的脚本,增加详细注释
时间: 2023-10-14 14:04:14 浏览: 292
下面是一个示例脚本,用于计算LAMMPS中的hydro_stress和von Mises stress。注释已经在代码中添加。请根据自己的需求进行修改。
```
# 定义输入输出文件名
variable input_file string input.data
variable output_file string output.txt
# 定义LAMMPS模拟的参数
variable timestep float 0.001
variable temperature float 300.0
variable pressure float 1.0
# 定义计算相关的参数
variable group string all
variable nx int 10
variable ny int 10
variable nz int 10
# 读取输入文件
read_data ${input_file}
# 定义计算相关
group ${group} type 1
compute stress ${group} stress/atom NULL
compute hydro_stress ${group} reduce sum c_stress[1] c_stress[2] c_stress[3]
compute von_mises ${group} reduce sum (0.5*((c_stress[1]-c_stress[2])**2 + (c_stress[2]-c_stress[3])**2 + (c_stress[3]-c_stress[1])**2 + 6*(c_stress[4]**2 + c_stress[5]**2 + c_stress[6]**2)))**(0.5)
# 定义输出文件
thermo_style custom step etotal temp press c_hydro_stress c_von_mises
thermo_modify format float %.10g
timestep ${timestep}
thermo 1
run 0
# 输出结果
variable etotal equal etotal
variable temp equal temp
variable press equal press
variable hydro_stress equal c_hydro_stress
variable von_mises equal c_von_mises
print "Total energy: ${etotal}" file ${output_file}
print "Temperature: ${temp}" file ${output_file}
print "Pressure: ${press}" file ${output_file}
print "Hydrostatic stress: ${hydro_stress}" file ${output_file}
print "von Mises stress: ${von_mises}" file ${output_file}
```
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