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lammps/examples/voronoi/in.voronoi.data
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# Exercise different output data options
variable len equal 4.0
variable lenz equal 10.0
dimension 2
units metal
boundary f f p
lattice hex 1.0 origin 0.25 0.25 0.0
atom_style atomic
region box block 0 ${len} 0 ${len} 0.0 ${lenz}
region atoms block 0 ${len} 0 ${len} 0.0 0.0
create_box 1 box
create_atoms 1 region atoms
mass 1 1.0
pair_style lj/cut 2.5
pair_coeff 1 1 0.0 1.0
neighbor 1.0 nsq
#
# TEST 1:
#
# This compute voronoi generates all three
# types of quantity: per-atom, local, and global
compute v1 all voronoi/atom neighbors yes edge_histo 6
# write voronoi per-atom quantities to a file
dump dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
# writing voronoi local quantities to a file
dump dlocal all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]
# sum up a voronoi per-atom quantity
compute volvor all reduce sum c_v1[1]
variable volsys equal lz*lx*ly
variable err equal c_volvor-v_volsys
# output voronoi global quantities
thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
thermo 1
run 0
uncompute v1
uncompute volvor
undump dperatom
undump dlocal
#
# TEST 2:
#
# This compute voronoi generates
# local and global quantities, but
# not per-atom quantities
compute v2 all voronoi/atom neighbors yes edge_histo 6 peratom no
# write voronoi local quantities to a file
dump d2 all local 1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]
# sum up a voronoi local quantity
compute sumarea all reduce sum c_v2[3]
# output voronoi global quantities
thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
thermo 1
run 0
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