Added data output example

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14468 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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
 
 #

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
+
+
+