32 lines
702 B
Plaintext
32 lines
702 B
Plaintext
variable sname index ch4
|
|
log ${sname}.nve.log
|
|
|
|
units electron
|
|
newton on
|
|
boundary f f f
|
|
|
|
atom_style electron
|
|
|
|
read_data data.${sname}
|
|
|
|
pair_style eff/cut 100.0
|
|
pair_coeff * *
|
|
|
|
communicate single vel yes
|
|
|
|
compute effTemp all temp/eff
|
|
|
|
compute energies all pair eff/cut
|
|
variable eke equal c_energies[1]
|
|
variable epauli equal c_energies[2]
|
|
variable ecoul equal c_energies[3]
|
|
variable erres equal c_energies[4]
|
|
|
|
thermo 1
|
|
thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres
|
|
|
|
min_style cg
|
|
dump 2 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
|
|
minimize 0 1e-6 2000 4000
|
|
|