mirror of https://github.com/lammps/lammps.git
46 lines
1.2 KiB
Plaintext
46 lines
1.2 KiB
Plaintext
units metal
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
atom_style spin
|
|
|
|
# necessary for the serial algorithm (sametag)
|
|
atom_modify map array
|
|
read_data Norm_randXY_8x8x32.data
|
|
|
|
mass 1 58.93
|
|
|
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
|
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify every 1 check no delay 0
|
|
|
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
|
fix 2 all langevin/spin 0.0 0.0 21
|
|
|
|
fix 3 all nve/spin lattice yes
|
|
timestep 0.0001
|
|
|
|
# define outputs and computes
|
|
|
|
compute out_mag all spin
|
|
compute out_pe all pe
|
|
compute out_ke all ke
|
|
compute out_temp all temp
|
|
|
|
variable magz equal c_out_mag[3]
|
|
variable magnorm equal c_out_mag[4]
|
|
variable emag equal c_out_mag[5]
|
|
variable tmag equal c_out_mag[6]
|
|
|
|
thermo 10
|
|
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
|
|
thermo_modify format float %20.15g
|
|
|
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
|
|
|
|
run 100
|