git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5715 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
31
examples/USER/eff/fixed-core/CH4/data.CH4fc.ang
Normal file
31
examples/USER/eff/fixed-core/CH4/data.CH4fc.ang
Normal file
@ -0,0 +1,31 @@
|
||||
Created using cfg2lammps (c) AJB-2009
|
||||
|
||||
13 atoms
|
||||
3 atom types
|
||||
|
||||
-529.177249 529.177249 xlo xhi
|
||||
-529.177249 529.177249 ylo yhi
|
||||
-529.177249 529.177249 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.011789324618736
|
||||
2 1.007940
|
||||
3 0.0005446623093682
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 6.000000 2 0.174166 0.000000 0.000000 0.000000
|
||||
2 2 1.000000 0 0.000000 0.627600 0.627600 0.627600
|
||||
3 2 1.000000 0 0.000000 0.627600 -0.627600 -0.627600
|
||||
4 2 1.000000 0 0.000000 -0.627600 0.627600 -0.627600
|
||||
5 2 1.000000 0 0.000000 -0.627600 -0.627600 0.627600
|
||||
6 3 0.0 1 0.799655 0.313800 0.313800 0.313800
|
||||
7 3 0.0 -1 0.799655 0.313800 0.313800 0.313800
|
||||
8 3 0.0 1 0.799655 0.313800 -0.313800 -0.313800
|
||||
9 3 0.0 -1 0.799655 0.313800 -0.313800 -0.313800
|
||||
10 3 0.0 1 0.799655 -0.313800 0.313800 -0.313800
|
||||
11 3 0.0 -1 0.799655 -0.313800 0.313800 -0.313800
|
||||
12 3 0.0 1 0.799655 -0.313800 -0.313800 0.313800
|
||||
13 3 0.0 -1 0.799655 -0.313800 -0.313800 0.313800
|
||||
|
||||
31
examples/USER/eff/fixed-core/CH4/data.CH4fc.bohr
Normal file
31
examples/USER/eff/fixed-core/CH4/data.CH4fc.bohr
Normal file
@ -0,0 +1,31 @@
|
||||
Created using cfg2lammps (c) AJB-2009
|
||||
|
||||
13 atoms
|
||||
3 atom types
|
||||
|
||||
-1000.000 1000.0 xlo xhi
|
||||
-1000.000 1000.0 ylo yhi
|
||||
-1000.000 1000.0 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.011789324618736
|
||||
2 1.007940
|
||||
3 0.0005446623093682
|
||||
|
||||
Atoms
|
||||
|
||||
1 1 6.000000 2 0.329126 0.000000 0.000000 0.000000
|
||||
2 2 1.000000 0 0.0 1.185992 1.185992 1.185992
|
||||
3 2 1.000000 0 0.0 1.185992 -1.185992 -1.185992
|
||||
4 2 1.000000 0 0.0 -1.185992 1.185992 -1.185992
|
||||
5 2 1.000000 0 0.0 -1.185992 -1.185992 1.185992
|
||||
6 3 0.0 1 1.511128 0.592996 0.592996 0.592996
|
||||
7 3 0.0 -1 1.511128 0.592996 0.592996 0.592996
|
||||
8 3 0.0 1 1.511128 0.592996 -0.592996 -0.592996
|
||||
9 3 0.0 -1 1.511128 0.592996 -0.592996 -0.592996
|
||||
10 3 0.0 1 1.511128 -0.592996 0.592996 -0.592996
|
||||
11 3 0.0 -1 1.511128 -0.592996 0.592996 -0.592996
|
||||
12 3 0.0 1 1.511128 -0.592996 -0.592996 0.592996
|
||||
13 3 0.0 -1 1.511128 -0.592996 -0.592996 0.592996
|
||||
|
||||
58
examples/USER/eff/fixed-core/CH4/in.CH4fc.ang
Normal file
58
examples/USER/eff/fixed-core/CH4/in.CH4fc.ang
Normal file
@ -0,0 +1,58 @@
|
||||
# Created 2010-11-28
|
||||
|
||||
# General parameters
|
||||
|
||||
variable sname index CH4fc.ang
|
||||
|
||||
units real
|
||||
newton on
|
||||
boundary f f f
|
||||
|
||||
atom_style electron
|
||||
|
||||
read_data data.${sname}
|
||||
|
||||
pair_style eff/cut 529.177249 0 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]
|
||||
|
||||
communicate single vel yes
|
||||
|
||||
compute peratom all stress/atom
|
||||
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
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
|
||||
thermo_modify temp effTemp
|
||||
|
||||
# Minimization
|
||||
|
||||
min_style cg
|
||||
dump 1 all xyz 10 ${sname}.min.xyz
|
||||
dump 2 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
|
||||
#min_modify line quadratic
|
||||
minimize 0 1.0e-6 1000 10000
|
||||
|
||||
undump 1
|
||||
undump 2
|
||||
|
||||
# Equilibrate at 300K
|
||||
velocity all create 10.0 4928459 rot yes mom yes dist gaussian
|
||||
|
||||
timestep 0.0005
|
||||
|
||||
dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q spin eradius x y z fx fy fz erforce
|
||||
#fix 0 all langevin/eff 300.0 300.0 0.1
|
||||
fix 1 all nvt/eff temp 10.0 10000.0 0.1
|
||||
|
||||
run 400000
|
||||
|
||||
|
||||
59
examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr
Normal file
59
examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr
Normal file
@ -0,0 +1,59 @@
|
||||
# Created 2010-11-28
|
||||
|
||||
# General parameters
|
||||
|
||||
variable sname index CH4fc.bohr
|
||||
|
||||
units electron
|
||||
newton on
|
||||
boundary f f f
|
||||
|
||||
atom_style electron
|
||||
|
||||
read_data data.${sname}
|
||||
|
||||
pair_style eff/cut 1000.0 0 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]
|
||||
|
||||
communicate single vel yes
|
||||
|
||||
compute peratom all stress/atom
|
||||
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 10
|
||||
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
|
||||
dump 2 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
|
||||
min_modify line quadratic
|
||||
minimize 0 1.0e-6 1000 10000
|
||||
|
||||
undump 1
|
||||
undump 2
|
||||
|
||||
# Equilibrate at 300K
|
||||
velocity all create 10000.0 4928459 rot yes mom yes dist gaussian
|
||||
|
||||
timestep 0.001
|
||||
|
||||
dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q spin eradius x y z fx fy fz erforce
|
||||
#fix 0 all langevin/eff 300.0 300.0 0.1
|
||||
fix 1 all nvt/eff temp 10000.0 10000.0 0.1
|
||||
|
||||
run 40000
|
||||
|
||||
|
||||
39
examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang
Normal file
39
examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang
Normal file
@ -0,0 +1,39 @@
|
||||
# Created 2010-11-28
|
||||
|
||||
# General parameters
|
||||
|
||||
variable sname index CH4fc.ang
|
||||
|
||||
units real
|
||||
newton on
|
||||
boundary p p p
|
||||
|
||||
atom_style electron
|
||||
|
||||
read_data data.${sname}
|
||||
|
||||
pair_style eff/cut 1000.0 1 1
|
||||
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]
|
||||
|
||||
communicate single vel yes
|
||||
|
||||
compute peratom all stress/atom
|
||||
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 10
|
||||
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
|
||||
|
||||
run 0
|
||||
|
||||
|
||||
39
examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr
Normal file
39
examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr
Normal file
@ -0,0 +1,39 @@
|
||||
# Created 2010-11-28
|
||||
|
||||
# General parameters
|
||||
|
||||
variable sname index CH4fc.bohr
|
||||
|
||||
units electron
|
||||
newton on
|
||||
boundary p p p
|
||||
|
||||
atom_style electron
|
||||
|
||||
read_data data.${sname}
|
||||
|
||||
pair_style eff/cut 1000.0 1 1
|
||||
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]
|
||||
|
||||
communicate single vel yes
|
||||
|
||||
compute peratom all stress/atom
|
||||
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 10
|
||||
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
|
||||
|
||||
run 0
|
||||
|
||||
|
||||
Reference in New Issue
Block a user