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本帖最后由 rouou 于 2024-5-5 10:07 编辑
大家好,我正在做一个界面交互模型的单轴拉伸模拟,先用ms建好模型后,利用lammps进行z方向的单轴拉伸,但是无论步数设计多少,应力应变曲线都呈现线性增长,这是不合理的。希望大家能帮忙看看,是哪里出了问题。
以下是我书写的in文件
#-----------1 基本参数---------------------------------
units real # Lammps units,d=A,E=kcal/mol,p=atmospheres(MPa)
dimension 3
boundary p p p
neighbor 3.0 bin
timestep 1
neigh_modify every 1 check yes delay 0
#-------------2 势函数设置------------------------------
atom_style full
pair_style lj/cut/coul/long 10.0 10.0
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
kspace_style pppm 1.0e-4
read_data layer.data
#-------------3 NPT弛豫(退火)-----------------------------------
fix 1 all npt temp 300 300 100 iso 1 1 1000 drag 2
run 10000
unfix 1
#-------------4 拉伸----------------------------------
variable tmp equal "temp"
variable l_z equal "lz"
variable l0 equal ${l_z}
variable strain equal "(lz-v_l0)/v_l0"
variable stressz equal "-pzz*0.101325" # Normolized to Mpa
fix 2 all deform 1 z erate 1e-5 units box remap x
fix 3 all print 100 "${strain} ${stressz}" file stress-strain.txt screen no
thermo 50
thermo_style custom step temp pzz density lz pe ke
dump 1 all atom 100 dump.atom
run 50000
write_data final.data
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