lammps/examples/USER/eff/CH4/in.ch4_ionized.dynamics

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variable sname index ch4_ionized
log ${sname}.nvt.log
units electron
newton on
boundary f f f
atom_style electron
read_data data.${sname}
pair_style eff/cut 5000.0 0 0
pair_coeff * *
comm_modify vel yes
# minimize
min_style cg
min_modify line quadratic
minimize 0 1.0e-6 10000 100000
# dynamics
compute effTemp all temp/eff
thermo 100
thermo_style custom step etotal pe ke temp press
thermo_modify temp effTemp
# equilibrate
timestep 0.001
fix 1 all nvt/eff temp 300.0 300.0 0.1
# the custom dump includes the radii
compute 1 all property/atom spin eradius
dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
dump 2 all xyz 100 ${sname}.nvt.xyz
run 1000000
fix 2 all nve/eff
run 1000000