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

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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