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grap-in.in
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grap-in.in
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##---------------INITIALIZATION-------------------------------
units metal
dimension 3
boundary p p f
atom_style atomic
newton on
##---------------ATOM DEFINITION------------------------------
read_data grap-data.data
##---------------FIXING EDGES OF GRAPHENE--------------------------------------
region far_stress block -1.698000 19.302000 -1.000000 152.121000 -10.000000 10.000000 units box
group far_stress region far_stress
##---------------FORCE FIELDS---------------------------------
pair_style airebo 3.0
pair_coeff * * CH.airebo C
##---------------SETTINGS-------------------------------------
timestep 0.0005
thermo 100
##---------------COMPUTES-------------------------------------
compute 1 all stress/atom NULL
compute 11 far_stress stress/atom NULL
compute 2 all reduce sum c_1[1] c_1[2] c_1[3] c_11[1] c_11[2] c_11[3]
##---------------RELAXATION--------------------------------------
thermo_style custom step temp vol lx ly pe ke c_2[3]
fix 1 all npt temp 300.0 300.0 0.05 x 0 0 0.5
##---------------OUTPUTS--------------------------------------
variable Vol equal 78084.937284
variable ConvoFac equal 1/1.0e4
variable sigmaxx equal c_2[1]/v_Vol*v_ConvoFac
variable sigmayy equal c_2[2]/v_Vol*v_ConvoFac
variable SigmaxxFar equal c_2[4]/v_Vol*v_ConvoFac/0.138889
variable SigmayyFar equal c_2[5]/v_Vol*v_ConvoFac/0.138889
thermo 1000
run 50000
##---------------DEFORMATION--------------------------------------
unfix 1
fix 1 all npt temp 300.0 300.0 0.05 x 0 0 0.5
variable srate equal 1.0e9
variable srate1 equal "v_srate / 1.0e12"
fix 2 all deform 1 y erate ${srate1} units box remap x
variable StrainPerTs equal 5.0/1.0e7
variable strain equal v_StrainPerTs*(step)
thermo_style custom step temp lx ly pe v_strain v_sigmaxx v_sigmayy v_SigmaxxFar v_SigmayyFar
dump 2 all atom 5000 grap-tensile.lammpstrj
reset_timestep 0
fix write all print 1000 " ${strain} ${sigmaxx} ${sigmayy} ${SigmaxxFar} ${SigmayyFar}" file stress_strain screen no
run 40000
##---------------RELAX--------------------------------------
unfix 2
fix 3 all ave/atom 1 5000 5000 c_1[1] c_1[2]
dump 3 all custom 5000 dump.stress.* id type x y z f_3[1] f_3[2]
variable strain equal 0.02
run 20000
##---------------DEFORMATION--------------------------------------
unfix 3
undump 3
fix 2 all deform 1 y erate ${srate1} units box remap x
variable strain equal v_StrainPerTs*(step-20000)
run 100000