LAMMPS (5 Oct 2016)
# 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

# indexed atom variables in test 5 need a map

atom_modify     sort 0 0.0 map hash

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
comm_modify     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:55)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.3
  ghost atom cutoff = 5
  binsize = 1.15 -> bins = 9 9 9
Memory usage per processor = 8.74398 Mbytes
c_r0 
        1000 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 9.537e-07  |            |       |100.00

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:55)
Memory usage per processor = 8.74398 Mbytes
c_r0 c_r1 
        1000            0 
Loop time of 0 on 1 procs for 0 steps with 4000 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0          |            |       |  0.00

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:55)
Memory usage per processor = 8.74398 Mbytes
c_r0 
        1000 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 9.537e-07  |            |       |100.00

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:55)
Memory usage per processor = 6.53036 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 
           0            0            0        12000            0            0            0 
           0            0            0        12000            0            0            0 
Loop time of 0.454686 on 1 procs for 1 steps with 4000 atoms

Performance: 0.190 ns/day, 126.302 hours/ns, 2.199 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0058758  | 0.0058758  | 0.0058758  |   0.0 |  1.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0001812  | 0.0001812  | 0.0001812  |   0.0 |  0.04
Output  | 0.44856    | 0.44856    | 0.44856    |   0.0 | 98.65
Modify  | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 |   0.0 |  0.00
Other   |            | 6.723e-05  |            |       |  0.01

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:55)
Memory usage per processor = 6.53036 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 
           0            0            0        48000            0            0            0 
           0            0            0        48000            0            0            0 
Loop time of 0.474271 on 1 procs for 1 steps with 4000 atoms

Performance: 0.182 ns/day, 131.742 hours/ns, 2.108 timesteps/s
100.1% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.005832   | 0.005832   | 0.005832   |   0.0 |  1.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016904 | 0.00016904 | 0.00016904 |   0.0 |  0.04
Output  | 0.46822    | 0.46822    | 0.46822    |   0.0 | 98.72
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 5.007e-05  |            |       |  0.01

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:55)
Memory usage per processor = 6.53036 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 
           0            0            0        48000            0            0            0 
           0            0            0        48000            0            0            0 
Loop time of 0.465207 on 1 procs for 1 steps with 4000 atoms

Performance: 0.186 ns/day, 129.224 hours/ns, 2.150 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.006129   | 0.006129   | 0.006129   |   0.0 |  1.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016928 | 0.00016928 | 0.00016928 |   0.0 |  0.04
Output  | 0.45886    | 0.45886    | 0.45886    |   0.0 | 98.64
Modify  | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 |   0.0 |  0.00
Other   |            | 4.482e-05  |            |       |  0.01

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:55)
Memory usage per processor = 6.53036 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 
           0            0            0        12000            0        16000            0 
           0            0            0        12000            0        16000            0 
Loop time of 0.196673 on 1 procs for 1 steps with 2000 atoms

Performance: 0.439 ns/day, 54.631 hours/ns, 5.085 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0014789  | 0.0014789  | 0.0014789  |   0.0 |  0.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 |   0.0 |  0.04
Output  | 0.19509    | 0.19509    | 0.19509    |   0.0 | 99.20
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1.907e-05  |            |       |  0.01

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: Occupation analysis
#

print "START5"
START5

# start with pristine lattice
variable i1 equal 13
variable i2 equal 257
compute v1 all voronoi/atom occupation
compute r0 all   reduce sum c_v1[1]
compute r1 all   reduce sum c_v1[2]
variable d5a equal c_v1[${i1}][1]
variable d5a equal c_v1[13][1]
variable d5b equal c_v1[${i2}][1]
variable d5b equal c_v1[257][1]
variable d5c equal c_v1[${i1}][2]
variable d5c equal c_v1[13][2]
variable d5d equal c_v1[${i2}][2]
variable d5d equal c_v1[257][2]
thermo_style custom c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d

run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.53036 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 
        4000         4000            1            1            1            1 
Loop time of 0 on 1 procs for 0 steps with 4000 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0          |            |       |  0.00

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
# expect 1 1 1 1 (one atom per cell each)
variable t5a equal abs(${d5a}-1)+abs(${d5b}-1)+abs(${d5c}-1)+abs(${d5d}-1)
variable t5a equal abs(1-1)+abs(${d5b}-1)+abs(${d5c}-1)+abs(${d5d}-1)
variable t5a equal abs(1-1)+abs(1-1)+abs(${d5c}-1)+abs(${d5d}-1)
variable t5a equal abs(1-1)+abs(1-1)+abs(1-1)+abs(${d5d}-1)
variable t5a equal abs(1-1)+abs(1-1)+abs(1-1)+abs(1-1)

# move atom i1 next to atom i2
variable oxd equal x[${i1}]
variable oxd equal x[13]
variable oyd equal y[${i1}]
variable oyd equal y[13]
variable ozd equal z[${i1}]
variable ozd equal z[13]
# we need to freeze this value
variable ox equal ${oxd}
variable ox equal 3.25
variable oy equal ${oyd}
variable oy equal 0.25
variable oz equal ${ozd}
variable oz equal 0.25
# these coords dont change so dynamic evaluation is ok
variable nx equal x[${i2}]
variable nx equal x[257]
variable ny equal y[${i2}]
variable ny equal y[257]
variable nz equal z[${i2}]
variable nz equal z[257]
set atom ${i1} x $(v_nx+0.2) y $(v_ny+0.2) z $(v_nz+0.2)
set atom 13 x $(v_nx+0.2) y $(v_ny+0.2) z $(v_nz+0.2)
set atom 13 x 4.4500000000000001776 y $(v_ny+0.2) z $(v_nz+0.2)
set atom 13 x 4.4500000000000001776 y 6.4500000000000001776 z $(v_nz+0.2)
set atom 13 x 4.4500000000000001776 y 6.4500000000000001776 z 0.4500000000000000111
  1 settings made for x
  1 settings made for y
  1 settings made for z

run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.03036 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 
        4000         4002            0            2            2            2 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 9.537e-07  |            |       |100.00

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:    399998 ave 399998 max 399998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 399998
Ave neighs/atom = 99.9995
Neighbor list builds = 0
Dangerous builds = 0
# expect 0 2 2 2 (vacancy at the original i1 site, interstitial at i2 and both atoms are now sharing a site)
variable t5b equal abs(${d5a}-0)+abs(${d5b}-2)+abs(${d5c}-2)+abs(${d5d}-2)
variable t5b equal abs(0-0)+abs(${d5b}-2)+abs(${d5c}-2)+abs(${d5d}-2)
variable t5b equal abs(0-0)+abs(2-2)+abs(${d5c}-2)+abs(${d5d}-2)
variable t5b equal abs(0-0)+abs(2-2)+abs(2-2)+abs(${d5d}-2)
variable t5b equal abs(0-0)+abs(2-2)+abs(2-2)+abs(2-2)

# move atom back
set atom ${i1} x ${ox} y ${oy} z ${oz}
set atom 13 x ${ox} y ${oy} z ${oz}
set atom 13 x 3.25 y ${oy} z ${oz}
set atom 13 x 3.25 y 0.25 z ${oz}
set atom 13 x 3.25 y 0.25 z 0.25
  1 settings made for x
  1 settings made for y
  1 settings made for z

run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.03036 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 
        4000         4000            1            1            1            1 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 9.537e-07  |            |       |100.00

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
# expect 1 1 1 1 (restored to the initial state)
variable t5c equal abs(${d5a}-1)+abs(${d5b}-1)+abs(${d5c}-1)+abs(${d5d}-1)
variable t5c equal abs(1-1)+abs(${d5b}-1)+abs(${d5c}-1)+abs(${d5d}-1)
variable t5c equal abs(1-1)+abs(1-1)+abs(${d5c}-1)+abs(${d5d}-1)
variable t5c equal abs(1-1)+abs(1-1)+abs(1-1)+abs(${d5d}-1)
variable t5c equal abs(1-1)+abs(1-1)+abs(1-1)+abs(1-1)

print "TEST_5  $((v_t5a+v_t5b+v_t5c)*100)% Error.  Detection of vacancies and interstitials using the {occupation} keyword."
TEST_5  0% Error.  Detection of vacancies and interstitials using the {occupation} keyword.

uncompute v1
uncompute r0
uncompute r1

#
# TEST 6: 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 t6 equal c_r0
run  0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.3
  ghost atom cutoff = 5
  binsize = 1.15 -> bins = 14 9 9
Memory usage per processor = 12.5794 Mbytes
c_r0 
        1000 
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 9.537e-07  |            |       |100.00

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_6  $(round((v_t6-1000)/10))% Error.  Sum of all voronoi cells is the triclinic simulation cell volume"
TEST_6  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
Total wall time: 0:00:06
