diff --git a/examples/voronoi/in.voronoi.2d b/examples/voronoi/in.voronoi.2d index 64059ca5eae513f22655ac244326102ce4abcc17..74bde73f1b582e0ee260a557269352c61cdd0556 100644 --- a/examples/voronoi/in.voronoi.2d +++ b/examples/voronoi/in.voronoi.2d @@ -26,25 +26,21 @@ pair_style lj/cut ${rcut} pair_coeff 1 1 0.0 1.0 neighbor ${rskin} nsq -neigh_modify delay 10 # set the minimum communication cut-off comm_modify cutoff ${rcomm} +compute v1 all voronoi/atom neighbors yes +compute volvor all reduce sum c_v1[1] +variable volsys equal lz*lx*ly +variable err equal c_volvor-v_volsys +thermo_style custom c_volvor v_volsys vol v_err thermo 1 # # TEST 1: Volume check for 2d bulk system # -compute v1 all voronoi/atom neighbors yes -dump d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2] -dump d2 all local 1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3] - -compute volvor all reduce sum c_v1[1] -variable volsys equal lz*lx*ly -variable err equal c_volvor-v_volsys -thermo_style custom c_volvor v_volsys vol v_err run 0 # diff --git a/examples/voronoi/in.voronoi.data b/examples/voronoi/in.voronoi.data new file mode 100644 index 0000000000000000000000000000000000000000..853c2c2bd109ea27e36bd49c03d21cca70268119 --- /dev/null +++ b/examples/voronoi/in.voronoi.data @@ -0,0 +1,88 @@ +# 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 + + +