Dear all,
I am trying to obtain force acting on atom i due to atom j in a gold system during the deformation process. I did used a unit cell (simple system) to check whether pair/local calculates the forces for all the pairs within the system. I am not sure why the number of entries are more than the combination expected from the system.
units metal
atom_style atomic
boundary p p p
lattice fcc 4.08 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 origin 0.05 0.05 0.05
region sim_region block 0 1 0 1 0 1 units lattice
create_box 1 sim_region
create_atoms 1 box
pair_style eam/alloy
pair_coeff * * Au_GLJ10_3.eam.alloy Au
dump 1 all atom 100 dump_min.atom
thermo 100
thermo_style custom step pe press vol etotal
min_style cg
minimize 1e-15 1e-7 70000 100000
print “MINIMIZATION DONE”
undump 1
write_data aftermin.txt
dump 2 all atom 1000 dump_for_deform.atom
variable tmp equal “lx”
variable L0 equal ${tmp}
variable strain equal “(lx - v_L0)/v_L0”
variable p1 equal “v_strain”
variable p2 equal “-pxx*0.0001”
variable srate equal 1.0e9
variable srate1 equal “v_srate/1.0e12”
fix 1 all nve
fix 2 all deform 1 x erate ${srate1} units box remap x
thermo_style custom step temp vol density pe ke etotal pxx pyy pzz lx ly lz
thermo 1000
timestep 0.001
compute 1 all property/local patom1 patom2
compute 2 all pair/local dist fx fy fz
dump 1 all local 1 tmp.dump index c_1[1] c_1[2] c_2[1] c_2[2] c_2[3] c_2[4]
run 1
undump 2
unfix 1
unfix 2
The output from dump file is
ITEM: TIMESTEP
1
ITEM: NUMBER OF ENTRIES
108
ITEM: BOX BOUNDS pp pp pp
0 4.08
0 4.08
0 4.08
ITEM: ENTRIES index c_1[1] c_1[2] c_2[1] c_2[2] c_2[3] c_2[4]
1 1 2 2.885 -0.0711631 -0.0711631 0
2 1 3 2.885 -0.0711631 0 -0.0711631
3 1 4 2.885 0 -0.0711631 -0.0711631
4 1 1 4.08 0.0463516 -0 -0
5 1 4 4.99696 0.0165693 0.00828464 0.00828464
6 1 1 5.76999 -0.000857057 0.000857057 -0
7 1 3 4.99696 -0.00828464 0.0165693 0.00828464
8 1 1 4.08 -0 0.0463516 -0
9 1 3 4.99696 0.00828464 0.0165693 0.00828464
10 1 1 5.76999 0.000857057 0.000857057 -0
11 1 2 4.99696 -0.00828464 -0.00828464 0.0165693
12 1 1 5.76999 -0 -0.000857057 0.000857057
13 1 2 4.99696 0.00828464 -0.00828464 0.0165693
14 1 1 5.76999 -0.000857057 -0 0.000857057
15 1 2 4.99696 -0.00828464 0.00828464 0.0165693
16 1 1 4.08 -0 -0 0.0463516
17 1 2 4.99696 0.00828464 0.00828464 0.0165693
18 1 1 5.76999 0.000857057 -0 0.000857057
19 1 1 5.76999 -0 0.000857057 0.000857057
I would like to know why there are more than " 1 2 " atom combination in the output.
Suggestions please.
Regards,
Santhosh