# read a dump file for a sim. of magnetic cobalt

clear 
units metal
atom_style spin

dimension 3
boundary p p p 

# check why?
atom_modify map array 

lattice fcc 3.54
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box

read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes

create_atoms 1 box

# setting mass, mag. moments, and interactions

mass		1 58.93

#Setting spins orientation and moment 
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0 
set group single_spin spin/random 11 1.72

velocity all create 200 4928459 rot yes dist gaussian

#Magneto-mechanic interactions for bulk fcc Cobalt
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0

# cobalt eam potential
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co

#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange)
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 

#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC)
pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 

#Define a skin distance, update neigh list every 
#neighbor 1.0 bin
#neigh_modify every 10 check yes delay 20
neighbor 1.0 bin
neigh_modify every 1 check no delay 0 

#Magnetic field fix
#Type | Intensity (T or eV) | Direction
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0

#Fix Langevin spins (merging damping and temperature)
#Temp | Alpha_trans | Alpha_long | Seed
fix 2 all langevin/spin 0.0 0.0 0.0 21

#Magnetic integration fix
fix 3 all integration/spin serial

#Setting the timestep for the simulation (in ps)
timestep	0.0001

##################
#######run########
##################

compute out_mag    all compute/spin
compute out_pe     all pe
compute out_ke     all ke
compute out_temp   all temp

variable magz      equal c_out_mag[4]
variable magnorm   equal c_out_mag[5]
variable emag      equal c_out_mag[6]
variable tmag      equal c_out_mag[7]
variable mag_force equal f_1

thermo          10
thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify   format float %20.15g

#Dump the positions and spin directions of magnetic particles (vmd format)
dump 1 all custom 20 dump.lammpstrj type x y z spx spy spz

#Running the simulations for N timesteps
run 100
#run 10000