pu_al_in.in

# Nuwan Dewapriya (2020/07/01)

units              real
atom_style         full
boundary           p p p


# -----------------Potential definition-----------------

read_data          "pu_al_data.data"
include            "pu_al_para.params"


# -----------------Integration-----------------

timestep           0.5
variable           t_step equal 0.5
kspace_style	     pppm 1.0e-6


# ----------------- Minimization-----------------

min_style          cg
min_modify         dmax 0.4
minimize           1e-8 1e-10 20000 50000
reset_timestep     0


# -----------------Run-----------------

fix		      1 all nve
fix		      2 all langevin 300.0 300.0 $(100.0*v_t_step) 904297

variable    E_t equal etotal
variable    time equal time*0.001
fix         write all print 100 "${time} ${E_t}" file energy.dump screen no

thermo      2000
dump        1 all atom 2000 al_pu_equilibration.lammpstrj
run 	      100000