lammps/examples/USER/eff/Li-solid/in.Li.ang

variable        sname index Li.ang
log             ${sname}.spe.log

units           real
newton          on
boundary        p p p
dielectric	1.0

atom_style      electron

read_data       data.${sname}
#read_restart	${sname}.min.restart

pair_style      eff/cut 11.049221 limit/eradius pressure/evirials
pair_coeff      * *

comm_modify	vel yes

neigh_modify	one 2000 page 20000

compute         peratom all stress/atom NULL
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

compute         effTemp all temp/eff
compute         effPress all pressure effTemp

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          100
thermo_style    custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp
thermo_modify	temp effTemp press effPress flush yes	

#min_style	cg
#minimize	0 1e-6 100 1000
#write_restart	${sname}.min.restart

timestep	0.005

velocity        all create 10.0 4928459 rot yes mom yes dist gaussian
fix 		0 all temp/rescale/eff 1 10.0 3000.0 0.05 1.0
#fix		0 all langevin/eff 3000.0 3000.0 10.0 699483
fix		1 all nve/eff

run		1000
unfix		0
unfix		1

fix		1 all nvt/eff temp 3000.0 3000.0 100.0
compute         1 all property/atom spin eradius ervel
dump            1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3]

run 		100000