Hello everyone:
My input file is this:
units metal
boundary s s s
atom_style charge
read_data ceo10-3.data
neighbor 2.0 bin
neigh_modify delay 0 every 20 check yes page 500000 one 50000
pair_style buck/coul/cut 12.0 100.0
pair_coeff 1 1 9547.92 0.2192 32.00
pair_coeff 1 2 1809.68 0.3547 20.40
pair_coeff 2 2 0.00 1.00 0.00
thermo 20
timestep 0.001
minimize 0 0 1000 10000
reset_timestep 0
fix 1 all nve
run 10000
After running, the log file is next:
lx ly lz
……
18.300318 90.417121 81.153695
18.300318 90.417121 81.153695
18.691917 91.501345 81.273982
18.691917 91.501345 81.273982
18.691917 91.501345 81.273982
19.185623 92.597192 81.289437
19.185623 92.597192 81.289437
19.185623 92.597192 81.289437
19.544269 93.579621 81.348739
19.544269 93.579621 81.348739
19.544269 93.579621 81.348739
19.929799 94.608828 81.392438
19.929799 94.608828 81.392438
19.929799 94.608828 81.392438
20.401059 95.688272 81.435704
20.401059 95.688272 81.435704
20.401059 95.688272 81.435704
20.830371 96.664474 81.513507
20.830371 96.664474 81.513507
20.830371 96.664474 81.513507
……
But the initial size of the model is 16.23,16.23,54.11, this means the model is dispersed. I think there is something with the calculation of coulomb interaction, because if the boundary condition is periodic, the result is right. But I don’t know how to deal with this problem. Who can give some available suggestion? Thanks!