forked from lijiext/lammps
89 lines
1.7 KiB
Plaintext
89 lines
1.7 KiB
Plaintext
|
# 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
|
||
|
|
|
||
|
|
|
||
|
|
|