Sir i am sending my input file setting to you to help me in this matter. kindly guide me i am still unable to understand where the actually problem is.
3d metal shear simulation
units metal
boundary p p p
atom_style atomic
lattice fcc 3.52
#read_restart restart.file
region box block 0 10.0 0 10.0 0 3.0
create_box 4 box
lattice fcc 3.52 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1 &
origin 0.0 0 0
create_atoms 4 box
pair_style eam
pair_coeff * * Ni_smf7.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower1 block 0.0 1.0 INF INF INF INF
region upper1 block 6.0 10 INF INF INF INF
region mobile1 block 1.0 6.0 0.5 5.0 0.0 5.0
region mobile block 1.0 6.0 INF INF INF INF
group lower1 region lower1
group upper1 region upper1
#group boundary union lower1 upper1
group mobile1 region mobile1
group mobile region mobile
set group lower1 type 2
set group upper1 type 3
set group mobile1 type 4
void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
equilibrate
velocity mobile create 10.0 5812775 temp new3d
fix 1 lower1 setforce 0.0 0.0 0.0
fix 2 upper1 setforce 0.0 0.0 0.0
#fix 3 mobile nve
#fix_modify 3 temp new3d
fix 3 mobile1 deposit 5 3 2 29494 region mobile1
dump 1 all xyz 10 dump.nve.xyz
thermo 10
thermo_modify temp new3d
#thermo_style custom step temp pe etotal press vol xlat ylat zlat
timestep 0.0001
run 100
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when this file is executed following appears
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root@…1531…:~/imran/lamps-station/lammps-4Apr11/examples/shear# ./lmp_serial<in.shear.testdiffusion
LAMMPS (4 Apr 2011)
Lattice spacing in x,y,z = 3.52 3.52 3.52
Created orthogonal box = (0 0 0) to (35.2 35.2 10.56)
1 by 1 by 1 processor grid
Lattice spacing in x,y,z = 4.97803 5.74814 6.09682
Created 1422 atoms
246 atoms in group lower1
246 atoms in group upper1
719 atoms in group mobile1
980 atoms in group mobile
Setting atom values …
246 settings made for type
Setting atom values …
246 settings made for type
Setting atom values …
719 settings made for type
ERROR: Deposition region extends outside simulation box
root@…1531…:~/imran/lamps-station/lammps-4Apr11/examples/shear#
regard
Muhammad Imran