这是我的IN文件,只有最后一点不一样
units metal
boundary s s s
atom_style atomic
lattice fcc 4.05
region box1 block 0 300 5 0 5
create_box 1 box1 # 创建盒子,名为box1
region box2 block 0 30 1.5 3.5 1.5 3.5 side out #创建空心体,名box2
create_atoms 1 region box2
pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al
neighbor 2.5 bin
neigh_modify delay 5
region left block 29 INF INF INF INF INF
region right blockINF 1 INF INF INF INF #加载组定义
group left region left
group rightregion right
group boundary unionleft right
group mobile subtract all boundary #group定义
#computenew1boundarystress/atom
compute new2all centro/atom fcc #原子适配度
compute new3 mobile temp #统计温度
variable Pstress equal -pxx/10000 #XX应力分量,单位为Gpa
variable Pvelocity equal 1
variable Pdisplacement equal step*v_Pvelocity/1000 #位移,单位为0.1埃(10的-11次方)
minimize 10e-8 10e-8 5000 5000
dump 123 all cfg 500 aa*.cfg id type xs ys zs c_new2
minimize 10e-8 10e-8 5000 5000