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新虫 (小有名气)

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虫号: 3630435
注册: 2015-01-06
专业: 金属材料的微观结构

[求助] 分子动力学纳米压痕模拟数据处理问题已有1人参与

这是我用来做纳米压痕的in文件运行没有问题但是数据处理的时候发现位移增大载荷反而减小大神们帮忙看下是什么原因
echo both
#creates matrix
units metal
boundary p p s
atom_style atomic
dimension 3
read_data 550ns0.1v823k.data1
mass 1 55.845
mass 2 63.546
mass 3 58.6934
timestep 0.002
pair_style eam/alloy
pair_coeff * * FeCuNi.eam.alloy Fe Cu Ni
#Energy minimization
minimize 1.0e-3 1.0e-6 1000 1000
#define groups
region reg block INF INF INF INF INF INF units box
group reg region reg
region reg1 block 9 90.282 9 90.282 9 50 units box
group reg1 region reg1
region newton_layer block 20 79.282 20 79.282 20 100.282 units box
group newton_layer region newton_layer
group thermostat_layer subtract reg1 newton_layer
group boundary_layer subtract reg reg1
dump 1 all atom 1000 dump123.lammpstrj
log log123.data
#intial velocities
compute newtemp thermostat_layer temp
velocity thermostat_layer create 300 8728007 temp newtemp
#fix
fix 1 boundary_layer setforce 0.0 0.0 0.0 #固定边界层
fix 2 thermostat_layer nvt temp 300.0 300.0 0.05 # 恒温层温度设置
#assigning velocity to the indenter in z direction loading
variable z equal "101.282-step*dt*0.05" #0.05 loading rate
print "z is $z"
#indenter position and radius at onset of loading
fix 3 newton_layer indent 1000.0 sphere 50 50 v_z 30.0 units box
thermo 100
thermo_style custom step temp c_newtemp f_3[1] f_3[2] f_3[3]
run 80000

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