LAMMPS (17 Jun 2013)
# Test of Kawasaki Dynamics on LJ test system

units		metal
#newton off
boundary	p p p

lattice         fcc 1 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 1 1 1
atom_style	atomic

atom_modify     sort 0 0.0

region          box block 0 10  0 10 0 10
create_box      2 box
Created orthogonal box = (0 0 0) to (10 10 10)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box basis 1 2
Created 4000 atoms

mass 1 50
mass 2 50

pair_style      lj/cut 2.0
pair_coeff      1 1 0.0 1.0
pair_coeff      1 2 0.0 1.0
pair_coeff      2 2 0.0 1.0

neighbor	0.3 bin
neigh_modify	delay 10

# set the cut-off to 2.5x the cutoff from the potential
communicate     single cutoff 5.0

# atom radii per type
variable r atom (type==1)*0.1+(type==2)*0.3

# groups
group type1 type 1
3000 atoms in group type1
group type2 type 2
1000 atoms in group type2

thermo 1
# reduce computes
#compute r1 type1 reduce sum c_v1[1]
#compute r2 type2 reduce sum c_v1[1]

#compute v1 all voronoi/atom radius v_r


#
# TEST 1: Sum of all voronoi cells is the simulation cell volume
#
compute v1 all voronoi/atom
dump    d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
compute r0 all   reduce sum c_v1[1]
thermo_style custom c_r0
variable t1 equal c_r0
run  0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 9.50465 Mbytes
r0 
        1000 
Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 1.19209e-06 (100)

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
Neighbor list builds = 0
Dangerous builds = 0
print "TEST_1  $(round(abs(v_t1-1000)/10))% Error.  Sum of all voronoi cells is the simulation cell volume"
TEST_1  0% Error.  Sum of all voronoi cells is the simulation cell volume
uncompute v1
uncompute r0
undump    d1

#
# TEST 2: Sum of all only_group voronoi cells is the simulation cell volume
#
compute v1 type2 voronoi/atom only_group
dump    d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
compute r0 type2   reduce sum c_v1[1]
compute r1 type1   reduce sum c_v1[1]
thermo_style custom c_r0 c_r1
variable t2a equal c_r0
variable t2b equal c_r1
run  0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 9.50465 Mbytes
r0 r1 
        1000            0 
Loop time of 0 on 1 procs for 0 steps with 4000 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 0 (0)

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
Neighbor list builds = 0
Dangerous builds = 0
print "TEST_2a $(round(abs(v_t2a-1000)/10))% Error.  Sum of all only_group voronoi cells is the simulation cell volume"
TEST_2a 0% Error.  Sum of all only_group voronoi cells is the simulation cell volume
print "TEST_2b $(round(v_t2b/10))% Error.  Sum of all only_group not included voronoi cells is zero"
TEST_2b 0% Error.  Sum of all only_group not included voronoi cells is zero
uncompute v1
uncompute r0
uncompute r1
undump    d1

#
# TEST 3: Sum of all radius voronoi cells is the simulation cell volume
#
compute v1 all voronoi/atom radius v_r
dump    d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
compute r0 all   reduce sum c_v1[1]
thermo_style custom c_r0
variable t3 equal c_r0
run  0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 9.50465 Mbytes
r0 
        1000 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 9.53674e-07 (100)

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
Neighbor list builds = 0
Dangerous builds = 0
print "TEST_3  $(round(abs(v_t3-1000)/10))% Error.  Sum of all radius voronoi cells is the simulation cell volume"
TEST_3  0% Error.  Sum of all radius voronoi cells is the simulation cell volume
uncompute v1
uncompute r0
undump    d1


#
# TEST 4: Edge histogram tests
#
compute v1 type2 voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run  1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 8.07029 Mbytes
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7] 
           0            0            0        12000            0            0            0 
           0            0            0        12000            0            0            0 
Loop time of 0.781288 on 1 procs for 1 steps with 4000 atoms

Pair  time (%) = 0.00799012 (1.02269)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000320911 (0.0410747)
Outpt time (%) = 0.772875 (98.9232)
Other time (%) = 0.000101805 (0.0130304)

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
Neighbor list builds = 0
Dangerous builds = 0
variable t4a equal (abs(c_v1[4]-12000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/120
print "TEST_4a $(round(v_t4a))% Error.  Edge histogram of a simple cubic lattice (6 sides. 4 edges per side)"
TEST_4a 0% Error.  Edge histogram of a simple cubic lattice (6 sides. 4 edges per side)
uncompute v1
compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run  1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 8.07029 Mbytes
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7] 
           0            0            0        48000            0            0            0 
           0            0            0        48000            0            0            0 
Loop time of 0.80266 on 1 procs for 1 steps with 4000 atoms

Pair  time (%) = 0.00799513 (0.996079)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000322819 (0.0402186)
Outpt time (%) = 0.794241 (98.9511)
Other time (%) = 0.000101089 (0.0125943)

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
Neighbor list builds = 0
Dangerous builds = 0
variable t4b equal (abs(c_v1[4]-48000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/480
print "TEST_4b $(round(v_t4b))% Error.  Edge histogram of a face centered cubic lattice (12 sides. 4 edges per side)"
TEST_4b 0% Error.  Edge histogram of a face centered cubic lattice (12 sides. 4 edges per side)
uncompute v1

# perturbed fcc lattice
displace_atoms all random 0.01 0.01 0.01 31423
compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run  1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 8.07029 Mbytes
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7] 
           0            0            0        48000            0            0            0 
           0            0            0        48000            0            0            0 
Loop time of 0.845146 on 1 procs for 1 steps with 4000 atoms

Pair  time (%) = 0.00830793 (0.983018)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000324011 (0.0383379)
Outpt time (%) = 0.836411 (98.9665)
Other time (%) = 0.000102997 (0.0121869)

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
Neighbor list builds = 0
Dangerous builds = 0
variable t4c equal (abs(c_v1[4]-48000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[6]+c_v1[7])/480
print "TEST_4c $(round(v_t4c))% Error.  Edge histogram of a perturbed face centered cubic lattice with edge_threshold"
TEST_4c 0% Error.  Edge histogram of a perturbed face centered cubic lattice with edge_threshold
uncompute v1

# bcc lattice
delete_atoms group all
Deleted 4000 atoms, new total = 0
lattice         bcc 1 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 1 1 1
create_atoms    1 box
Created 2000 atoms
compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run  1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 8.07029 Mbytes
v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7] 
           0            0            0        12000            0        16000            0 
           0            0            0        12000            0        16000            0 
Loop time of 0.359532 on 1 procs for 1 steps with 2000 atoms

Pair  time (%) = 0.00208998 (0.581305)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000163794 (0.0455574)
Outpt time (%) = 0.357227 (99.3589)
Other time (%) = 5.126e-05 (0.0142574)

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    14000 ave 14000 max 14000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
variable t4d equal (abs(c_v1[4]-12000)+abs(c_v1[6]-16000)+c_v1[1]+c_v1[2]+c_v1[3]+c_v1[5]+c_v1[7])/280
print "TEST_4d $(round(v_t4d))% Error.  Edge histogram of a body centered cubic lattice (truncated octahedron, 6 sides with 4 edges, 8 sides with 6 edges)"
TEST_4d 0% Error.  Edge histogram of a body centered cubic lattice (truncated octahedron, 6 sides with 4 edges, 8 sides with 6 edges)
uncompute v1

# restore fcc lattice
delete_atoms group all
Deleted 2000 atoms, new total = 0
lattice         fcc 1 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 1 1 1
create_atoms    1 box basis 1 2
Created 4000 atoms


#
# TEST 5: Sum of all voronoi cells is the triclinic simulation cell volume
#

# switch to triclinic box
change_box all triclinic
  triclinic box = (0 0 0) to (10 10 10) with tilt (0 0 0)
change_box all xy final 5.0 remap units box
  triclinic box = (0 0 0) to (10 10 10) with tilt (5 0 0)

compute v1 all voronoi/atom
dump    d1 all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]
compute r0 all   reduce sum c_v1[1]
thermo_style custom c_r0
variable t5 equal c_r0
run  0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
Memory usage per processor = 9.9792 Mbytes
r0 
        1000 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 9.53674e-07 (100)

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    29600 ave 29600 max 29600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    432000 ave 432000 max 432000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432000
Ave neighs/atom = 108
Neighbor list builds = 0
Dangerous builds = 0
print "TEST_5  $(round((v_t5-1000)/10))% Error.  Sum of all voronoi cells is the triclinic simulation cell volume"
TEST_5  0% Error.  Sum of all voronoi cells is the triclinic simulation cell volume
uncompute v1
uncompute r0
undump    d1


# All tests done
print TEST_DONE
TEST_DONE
