49 lines
882 B
Plaintext
49 lines
882 B
Plaintext
variable sname index h2bulk
|
|
|
|
units electron
|
|
newton on
|
|
boundary p p p
|
|
|
|
atom_style electron
|
|
|
|
read_data data.${sname}
|
|
|
|
pair_style eff/cut 30.627847
|
|
pair_coeff * *
|
|
|
|
neigh_modify one 10000 page 100000
|
|
|
|
comm_modify vel yes
|
|
|
|
compute effTemp all temp/eff
|
|
|
|
thermo 10
|
|
thermo_style custom step pe temp press
|
|
thermo_modify temp effTemp
|
|
|
|
# structure minimization
|
|
min_style cg
|
|
minimize 0 1.0e-4 10 10
|
|
|
|
timestep 0.001
|
|
|
|
velocity all create 20000.0 4928459 rot yes mom yes dist gaussian
|
|
|
|
# nve
|
|
fix 1 all nve/eff
|
|
#fix 2 all imd 8888 trate 1 unwrap on nowait on
|
|
|
|
compute peatom all pe/atom
|
|
compute keatom all ke/atom/eff
|
|
|
|
dump 2 all xyz 1000 ${sname}.nve.xyz
|
|
compute 1 all property/atom spin eradius
|
|
dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom
|
|
|
|
run 10
|
|
|
|
unfix 1
|
|
#unfix 2
|
|
undump 2
|
|
undump 3
|