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[lammps-users] [lammps-Users]Script to check Single layer graphene deformation in x direction
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[lammps-users] [lammps-Users]Script to check Single layer graphene deformation in x direction


From: sumit nagar <sn971489@...24...>
Date: Tue, 26 Sep 2017 18:04:56 +0530

Dear lammps users ,

Attached is my script for deformation of single layer graphene inside a simulation box.The main point which i want to see here is fracture of graphene .I have remapped the coordinate in x to group it inside a deformation box .I have used COMPASS force field for my simulation .I have also taken a fairly large time for the simulation but the graphene appears like a rubber band it continues to stretch without showing fracture .Can anyone please tell me what i am missing in my script.I will be highly grateful to you .

Regards,
Sumit ,Nagar
M.Tech (Production engg)
B.E (Production and Ind Engg)
MCSA 70-290 ,SQL (Oracle z -007)
ITIL certified ,MCAD 70-306
GATE 2006,2013
units metal
newton on
boundary p p p
atom_style full
read_data d1.g
pair_style lj/class2 10.0
pair_coeff * * 100 2.5
fix 1 all deform 1 x erate 0.01 remap x units box
compute 1 all stress/atom NULL pair bond
dump 1 all custom 100000 dump.custom.* id type x y c_1[1] c_1[2] c_1[3] c_1[4] c_1[5] c_1[6]
thermo 100000
thermo_style custom step temp pe etotal press vol enthalpy
neighbor 0.3 bin
neigh_modify every 2 delay 10 check yes page 100000
dump d0 all image  100000 dump.*.jpg type type
dump m0 all movie 100 movie.mpg type type size 640 480
run 1000000