Hello all,
I have a structure which is 6 CNT surrounding a center CNT.
I am trying to pull the center tube out of the structure with fix move command in dynamics.
The structure is not doing as expected. When i visualize the output only the top atoms
i am using to pull are being pulled out. The center tube as a whole should be pulled out.
I have checked everything in the input file and do not find anything wrong to my knowledge.
Any insight on what i am doing wrong? My input file is as below,
thanks,
Rohit.
Input file:
units metal
atom_style atomic
dimension 3
boundary f f f
read_data cntpull.data
1 to 7 are center tube followed by the surrounding 6 tubes, 8 to 14 are corresponding bottom most atoms of tube
mass 1 12
mass 2 12
mass 3 12
mass 4 12
mass 5 12
mass 6 12
mass 7 12
mass 8 12
mass 9 12
mass 10 12
mass 11 12
mass 12 12
mass 13 12
mass 14 12
mass 15 12 #top center atoms
group pull type 15 #type 15 is the centre top atoms to be pulled
group bottomm type 9 10 11 12 13 14
newton on
pair_style hybrid lj/cut 15 airebo 2 0 0
pair_coeff * * airebo …/potentials/CH.airebo C C C C C C C C C C C C C C C
pair_coeff 1 27 lj/cut 0.00238754 3.41571
pair_coeff 1 914 lj/cut 0.00238754 3.41571
pair_coeff 2 38 lj/cut 0.00238754 3.41571
pair_coeff 2 1015 lj/cut 0.00238754 3.41571
pair_coeff 3 49 lj/cut 0.00238754 3.41571
pair_coeff 3 1115 lj/cut 0.00238754 3.41571
pair_coeff 4 510 lj/cut 0.00238754 3.41571
pair_coeff 4 1215 lj/cut 0.00238754 3.41571
pair_coeff 5 611 lj/cut 0.00238754 3.41571
pair_coeff 5 1315 lj/cut 0.00238754 3.41571
pair_coeff 6 712 lj/cut 0.00238754 3.41571
pair_coeff 6 1415 lj/cut 0.00238754 3.41571
pair_coeff 7 813 lj/cut 0.00238754 3.41571
pair_coeff 7 15 lj/cut 0.00238754 3.41571
pair_coeff 8 914 lj/cut 0.00238754 3.41571
pair_coeff 9 1015 lj/cut 0.00238754 3.41571
pair_coeff 10 1115 lj/cut 0.00238754 3.41571
pair_coeff 11 1215 lj/cut 0.00238754 3.41571
pair_coeff 12 1315 lj/cut 0.00238754 3.41571
pair_coeff 13 14*15 lj/cut 0.00238754 3.41571
pair_coeff 14 15 lj/cut 0.00238754 3.41571
neighbor 2 bin
timestep 0.0005
thermo_style multi
thermo 20
fixing the botttom atoms except the center one
fix 3 bottomm setforce 0.0 0.0 0.0
displacing the top atoms
fix 4 pull move linear 0.0 0.0 10.0 units box
compute 1 all pe/atom pair
compute 2 all pair lj/cut
fix 5 all ave/time 20 1 20 c_2 file paircompute.d mode scalar
dump 2 all atom 20 dump.pull
dump 3 all custom 10 dump.peatom c_1
run_style verlet
run 15000