00db690e64
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
39 lines
826 B
Plaintext
39 lines
826 B
Plaintext
variable sname index Li-dendritic
|
|
log ${sname}.min.log
|
|
|
|
units electron
|
|
newton on
|
|
boundary p p p
|
|
|
|
atom_style electron
|
|
|
|
#read_data data.${sname}
|
|
read_restart ${sname}.min.restart2
|
|
|
|
pair_style eff/cut 50.112
|
|
pair_coeff * *
|
|
|
|
comm_modify vel yes
|
|
|
|
compute effTemp all temp/eff
|
|
|
|
thermo 10
|
|
thermo_style custom step etotal pe ke temp press
|
|
thermo_modify temp effTemp
|
|
|
|
compute 1 all property/atom spin eradius
|
|
dump 1 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
|
|
dump 2 all xyz 10 ${sname}.min.xyz
|
|
|
|
restart 10 ${sname}.nve.restart1 ${sname}.nve.restart2
|
|
|
|
#min_style cg
|
|
#min_modify line quadratic dmax 2.0
|
|
#minimize 0.0 1.0e-5 10000 100000
|
|
|
|
velocity all create 300.0 4928459 rot yes dist gaussian
|
|
|
|
fix 1 all nve/eff
|
|
|
|
run 100
|