62c95d86a8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12560 f3b2605a-c512-4ea7-a41b-209d697bcdaa
55 lines
1.4 KiB
Plaintext
55 lines
1.4 KiB
Plaintext
|
|
# Created 2010-12-13
|
|
|
|
# General parameters
|
|
|
|
variable sname index C2H6fc.bohr
|
|
|
|
units electron
|
|
newton on
|
|
boundary f f f
|
|
|
|
atom_style electron
|
|
|
|
read_data data.${sname}
|
|
|
|
pair_style eff/cut 1000.0
|
|
pair_coeff * *
|
|
|
|
compute energies all pair eff/cut
|
|
variable eke equal c_energies[1]
|
|
variable epauli equal c_energies[2]
|
|
variable estatics equal c_energies[3]
|
|
variable errestrain equal c_energies[4]
|
|
|
|
comm_modify vel yes
|
|
|
|
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
|
|
|
|
thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
|
|
thermo_modify temp effTemp press effPress
|
|
|
|
# Minimization
|
|
|
|
min_style cg
|
|
dump 1 all xyz 10 ${sname}.min.xyz
|
|
compute 1 all property/atom spin eradius erforce
|
|
dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
|
|
dump 3 all custom 10 data.${sname}.restart id type q c_1[1] c_1[2] x y z
|
|
min_modify line quadratic
|
|
minimize 0 1e-6 1000 2000
|
|
|
|
undump 1
|
|
undump 2
|
|
undump 3
|
|
|
|
fix 1 all nvt/eff temp 1 2000 1.0
|
|
dump 2 all custom 10 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
|
|
|
|
run 10000
|