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charliecaili

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 231
帖子: 12
在线: 11.7小时
虫号: 2920736
注册: 2014-01-08
性别: GG
专业: 金属材料的微观结构

[求助] 石墨烯拉伸模拟已有1人参与

本人做石墨烯拉伸模拟，想固定石墨烯板Y轴两端各2个单位长度，但是模拟结果出来却没有对两端固定，请大神帮我看看问题出在哪里，跪谢！！
## INITIALIZATION ######################
units metal
dimension 3
boundary f p f
atom_style atomic
newton on

##  ATOM DEFINITION  ######################
lattice  custom 2.4595 a1 1 0 0 a2 0 1.73203 0 a3 0 0 1
basis 0 0.666666666 0 basis 0.5 0.5 0 basis 0.5 0.16666666 0 & basis 0 0 0

region box block -20 20 -10 10 -50 50
create_box 1 box

region mid1 block -8 8 -8 8 -0.5 0.5
create_atoms 1 region mid1

mass 1  12.010000

##  SETTINGS  ######################
pair_style airebo 3.0
pair_coeff * * potentials/CH.airebo C

region lower block -8 8 -8 -6 -0.5 0.5
region upper block -8 8 6 8 -0.5 0.5
group upper region upper
group lower region lower
group boundary union upper lower
group mobile subtract all boundary

# initial velocities
fix 1 all nvt temp 300 300 0.1
velocity boundary set 0.0 0.0 0.0
fix 2 boundary setforce 0.0 0.0 0.0

min_style cg
minimize 1e-25 1e-25 5000 10000

unfix 1
unfix 2

timestep 0.001
fix 1 all npt temp 300 300 0.05 y 0 0 0.5
thermo 20

compute myTemp all temp
compute 1 all stress/atom myTemp
compute 2 all pe/atom pair bond
compute 3 all reduce sum c_1[1] c_1[2] c_1[3]

shell mkdir 10.9duxg3
shell cd 10.9duxg3

thermo_style custom step temp pe ke etotal lx ly press pxx

pyy c_3[1] c_3[2] c_3[3]
dump 1 all custom 1000 dump.chiyu.* id type x y z
##  RUNING-RELAXATION  ######################
run 30000

##  RUNNING-DEFORMATION  ######################
unfix 1
undump 1
fix 1 all nvt temp 300 300 0.05
fix 2 all ave/atom 1 1000 1000 c_1[1] c_1[2] c_1[3] c_2 fx

fy fz
dump 1 all custom 1000 dump.new.* id type x y z vx vy vz

c_1[1] c_1[2] c_1[3] &
c_2 f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[7]

variable srate equal 1.0e10
variable srate1 equal "v_srate / 1.0e12"
fix 3 all deform 1 y erate ${srate1} units box remap x
###################
variable tmp equal "ly"
variable ly0 equal ${tmp}
print "Initial Length, ly0: ${ly0}"

variable strain equal "(ly- v_ly0)/v_ly0"

# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] =

1/10000 [GPa]
# p2 are in GPa
variable p1 equal "v_strain"
variable p2 equal "-pyy/10000"
variable p3 equal "pe"

fix equill all print 500 "${p1} ${p2} ${p3}" file data.1.txt

screen no
run 40000

###########
######################################
# SIMULATION DONE
print "All done"

结果图.png

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