Loading doc/src/compute_orientorder_atom.txt +2 −2 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ keyword = {cutoff} or {nnn} or {degrees} or {components} compute 1 all orientorder/atom compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5 compute 1 all orientorder/atom degrees 4 6 components 6 nnn NULL cutoff 3.0 :pre compute 1 all orientorder/atom degrees 2 4 6 components 6 nnn NULL cutoff 3.0 :pre [Description:] Loading @@ -48,7 +48,7 @@ neighbors of the central atom. The angles theta and phi are the standard spherical polar angles defining the direction of the bond vector {rij}. The second equation defines {Ql}, which is a rotationally invariant scalar quantity obtained by summing rotationally invariant non-negative amplitude obtained by summing over all the components of degree {l}. The optional keyword {cutoff} defines the distance cutoff Loading src/steinhardt/in.bcc 0 → 100644 +47 −0 Original line number Diff line number Diff line # Steinhardt-Nelson bond orientational order parameters for BCC variable rcut equal 3.0 boundary p p p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice bcc 1.0 region box block 0 3 0 3 0 3 create_box 1 box create_atoms 1 box mass 1 1.0 # LJ potentials pair_style lj/cut ${rcut} pair_coeff * * 1.0 1.0 ${rcut} # initial velocities velocity all create 5.0 482748 fix 1 all nve # 8 neighbors, perfect crystal compute qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 8 compute avqn all reduce ave c_qn[*] thermo_style custom step temp epair etotal c_avqn[*] run 0 # 14 neighbors, perfect crystal dynamically melting uncompute qn compute qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 14 timestep 0.003 thermo 1 run 20 src/steinhardt/in.fcc 0 → 100644 +39 −0 Original line number Diff line number Diff line # Steinhardt-Nelson bond orientational order parameters for FCC variable rcut equal 3.0 boundary p p p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice fcc 1.0 region box block 0 3 0 3 0 3 create_box 1 box create_atoms 1 box mass 1 1.0 # LJ potentials pair_style lj/cut ${rcut} pair_coeff * * 1.0 1.0 ${rcut} # initial velocities velocity all create 5.0 482748 fix 1 all nve # 12 neighbors, perfect crystal dynamically melting compute qn all orientorder/atom # degrees 5 4 6 8 10 12 nnn 12 compute avqn all reduce ave c_qn[*] timestep 0.003 thermo_style custom step temp epair etotal c_avqn[*] thermo 1 run 20 Loading
doc/src/compute_orientorder_atom.txt +2 −2 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ keyword = {cutoff} or {nnn} or {degrees} or {components} compute 1 all orientorder/atom compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5 compute 1 all orientorder/atom degrees 4 6 components 6 nnn NULL cutoff 3.0 :pre compute 1 all orientorder/atom degrees 2 4 6 components 6 nnn NULL cutoff 3.0 :pre [Description:] Loading @@ -48,7 +48,7 @@ neighbors of the central atom. The angles theta and phi are the standard spherical polar angles defining the direction of the bond vector {rij}. The second equation defines {Ql}, which is a rotationally invariant scalar quantity obtained by summing rotationally invariant non-negative amplitude obtained by summing over all the components of degree {l}. The optional keyword {cutoff} defines the distance cutoff Loading
src/steinhardt/in.bcc 0 → 100644 +47 −0 Original line number Diff line number Diff line # Steinhardt-Nelson bond orientational order parameters for BCC variable rcut equal 3.0 boundary p p p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice bcc 1.0 region box block 0 3 0 3 0 3 create_box 1 box create_atoms 1 box mass 1 1.0 # LJ potentials pair_style lj/cut ${rcut} pair_coeff * * 1.0 1.0 ${rcut} # initial velocities velocity all create 5.0 482748 fix 1 all nve # 8 neighbors, perfect crystal compute qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 8 compute avqn all reduce ave c_qn[*] thermo_style custom step temp epair etotal c_avqn[*] run 0 # 14 neighbors, perfect crystal dynamically melting uncompute qn compute qn all orientorder/atom degrees 5 4 6 8 10 12 nnn 14 timestep 0.003 thermo 1 run 20
src/steinhardt/in.fcc 0 → 100644 +39 −0 Original line number Diff line number Diff line # Steinhardt-Nelson bond orientational order parameters for FCC variable rcut equal 3.0 boundary p p p atom_style atomic neighbor 0.3 bin neigh_modify delay 5 # create geometry lattice fcc 1.0 region box block 0 3 0 3 0 3 create_box 1 box create_atoms 1 box mass 1 1.0 # LJ potentials pair_style lj/cut ${rcut} pair_coeff * * 1.0 1.0 ${rcut} # initial velocities velocity all create 5.0 482748 fix 1 all nve # 12 neighbors, perfect crystal dynamically melting compute qn all orientorder/atom # degrees 5 4 6 8 10 12 nnn 12 compute avqn all reduce ave c_qn[*] timestep 0.003 thermo_style custom step temp epair etotal c_avqn[*] thermo 1 run 20
