variable sname index Li-dendritic log ${sname}.min.log units electron newton on boundary p p p atom_style hybrid charge electron #read_data data.${sname} read_restart ${sname}.min.restart pair_style eff/cut 50.112 pair_coeff * * communicate single vel yes communicate single vel yes thermo 100 communicate single vel yes thermo_style custom step pe temp press print "Starting minimizer" min_style cg #dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q spin radius #dump 2 all xyz 100 ${sname}.min.xyz min_modify line quadratic minimize 1.0e-10 1.0e-10 1 2 #write_restart ${sname}.min.restart #undump 1 #undump 2 # NVT reset_timestep 0 timestep 0.005 print "Starting nvt" #fix 1 all nve/eff fix 1 all nvt/eff 300.0 300.0 0.1 dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin radius dump 2 all xyz 100 ${sname}.nvt.xyz restart 100 ${sname}.nvt.restart1 ${sname}.nvt.restart2 run 10000 undump 1 undump 2