LAMMPS (29 Sep 2021 - Update 3)
  using 1 OpenMP thread(s) per MPI task
# Simple regression tests for threebody potentials

# NOTE: These are not intended to represent real materials

units           metal

atom_style      atomic
atom_modify     map array
boundary        p p p
atom_modify     sort 0 0.0

# temperature

variable t equal 1800.0

# cubic diamond unit cell

variable a equal 5.431
lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
lattice         custom 5.431                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000

region          myreg block     0 4                                 0 4                                 0 4

create_box      8 myreg
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region myreg                 basis 1 1                  basis 2 2                  basis 3 3                  basis 4 4                  basis 5 5                  basis 6 6                  basis 7 7                  basis 8 8
Created 512 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  create_atoms CPU = 0.000 seconds

mass            *       28.06

velocity        all create $t 5287287 loop geom
velocity        all create 1800 5287287 loop geom

# Equilibrate using Stillinger-Weber model for silicon

pair_style      sw
pair_coeff      * * Si.sw Si Si Si Si Si Si Si Si
Reading sw potential file Si.sw with DATE: 2007-06-11

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.77118
  ghost atom cutoff = 4.77118
  binsize = 2.38559, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair sw, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.983 | 2.983 | 2.983 Mbytes
Step Temp E_pair TotEng Econserve Press 
       0         1800   -2220.3392   -2101.4457   -2101.4457    12358.626 
      10    1006.0192   -2167.7053   -2101.2558   -2101.3286    13892.426 
      20    588.26396   -2139.7132   -2100.8573   -2101.3117    11295.566 
      30    990.55956   -2165.2164    -2099.788   -2101.3931    6279.0239 
      40    700.12917   -2144.4279    -2098.183   -2101.3427    5594.2388 
      50    523.64239   -2131.7796    -2097.192   -2101.3122    6013.0994 
      60    989.47092   -2161.3716   -2096.0152   -2101.3839    5819.2688 
      70    877.27433   -2152.4432   -2094.4975   -2101.3461    9116.6569 
      80    800.80221   -2146.1371   -2093.2426    -2101.313     11995.66 
      90    1293.9689   -2176.9021   -2091.4329   -2101.3848     11692.45 
     100    1112.9699   -2162.7259   -2089.2121   -2101.3478    12263.758 
Loop time of 0.089642 on 1 procs for 100 steps with 512 atoms

Performance: 96.383 ns/day, 0.249 hours/ns, 1115.548 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.086619   | 0.086619   | 0.086619   |   0.0 | 96.63
Neigh   | 0.0015211  | 0.0015211  | 0.0015211  |   0.0 |  1.70
Comm    | 0.000458   | 0.000458   | 0.000458   |   0.0 |  0.51
Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.09
Modify  | 0.00073361 | 0.00073361 | 0.00073361 |   0.0 |  0.82
Other   |            | 0.0002301  |            |       |  0.26

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1017.00 ave        1017 max        1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      13988.0 ave       13988 max       13988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13988
Ave neighs/atom = 27.320312
Neighbor list builds = 2
Dangerous builds = 0

write_restart   restart.equil
System init for write_restart ...

# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style sw stores no restart info
  512 atoms
  read_restart CPU = 0.000 seconds

pair_style      sw
pair_coeff      * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6320004
  ghost atom cutoff = 5.6320004
  binsize = 2.8160002, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair sw, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.001 | 3.001 | 3.001 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    1112.9699   -625.76163   -552.24781   -564.38354    462129.66 
     110    1502.8461   -649.55768   -550.29179   -564.45814    463413.45 
     120    1926.4523   -674.71265   -547.46675   -564.53612    486338.88 
     130    1152.6663   -621.47264   -545.33681   -564.37203     514892.2 
     140     1762.244   -659.86941   -543.46979    -564.4985    488159.88 
     150    1767.8665   -657.67178   -540.90078   -564.48386    466721.31 
     160    1075.2874   -610.12809   -539.10328   -564.36709     470151.9 
     170    1697.9313    -649.3684   -537.21675   -564.47207    467953.71 
     180    1856.1197   -657.14338   -534.54309   -564.48754    488372.27 
     190    1346.1107   -621.42431    -532.5111   -564.38065    511750.04 
     200    1919.5266   -657.26587   -530.47743   -564.47797    488684.56 
Loop time of 0.268183 on 1 procs for 100 steps with 512 atoms

Performance: 32.217 ns/day, 0.745 hours/ns, 372.880 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26374    | 0.26374    | 0.26374    |   0.0 | 98.34
Neigh   | 0.0027301  | 0.0027301  | 0.0027301  |   0.0 |  1.02
Comm    | 0.00063014 | 0.00063014 | 0.00063014 |   0.0 |  0.23
Output  | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 |   0.0 |  0.03
Modify  | 0.00072742 | 0.00072742 | 0.00072742 |   0.0 |  0.27
Other   |            | 0.0002725  |            |       |  0.10

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1428.00 ave        1428 max        1428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      17344.0 ave       17344 max       17344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 17344
Ave neighs/atom = 33.875000
Neighbor list builds = 3
Dangerous builds = 0

# Test Vashishta model for In/P

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style sw stores no restart info
  512 atoms
  read_restart CPU = 0.000 seconds

pair_style      vashishta
pair_coeff      * * InP.vashishta In In In In P P P P
Reading vashishta potential file InP.vashishta with DATE: 2015-10-14

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair vashishta, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    1112.9699   -1497.2988    -1423.785   -1435.9207    355619.19 
     110     1250.545   -1504.5795   -1421.9785   -1435.9786    345188.52 
     120    1360.2275   -1509.3443   -1419.4986   -1435.9801     333306.3 
     130    1066.4516   -1487.9076   -1417.4664   -1435.9076    334465.11 
     140    1481.0477   -1513.0511   -1415.2251    -1435.988     308725.1 
     150    1216.1167   -1493.0774   -1412.7505   -1435.9217    304249.09 
     160    1211.4398   -1490.7459    -1410.728   -1435.9164    288897.09 
     170    1542.2025   -1510.0774    -1408.212   -1435.9608    260104.14 
     180    1302.9041   -1491.7765   -1405.7172   -1435.8971    249514.04 
     190    1332.3326   -1491.5271    -1403.524   -1435.9213    227537.99 
     200    1352.1813   -1490.4513   -1401.1371   -1435.9049    207626.42 
Loop time of 0.117875 on 1 procs for 100 steps with 512 atoms

Performance: 73.298 ns/day, 0.327 hours/ns, 848.357 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.11085    | 0.11085    | 0.11085    |   0.0 | 94.04
Neigh   | 0.005235   | 0.005235   | 0.005235   |   0.0 |  4.44
Comm    | 0.00077152 | 0.00077152 | 0.00077152 |   0.0 |  0.65
Output  | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 |   0.0 |  0.07
Modify  | 0.00065637 | 0.00065637 | 0.00065637 |   0.0 |  0.56
Other   |            | 0.0002811  |            |       |  0.24

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1838.00 ave        1838 max        1838 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      36482.0 ave       36482 max       36482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 36482
Ave neighs/atom = 71.253906
Neighbor list builds = 4
Dangerous builds = 0

# Test Tersoff model for B/N/C

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style sw stores no restart info
  512 atoms
  read_restart CPU = 0.000 seconds

variable        fac equal 0.6
change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
Changing box ...
  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)

pair_style      tersoff
pair_coeff      * * BNC.tersoff N N N C B B C B
Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1
  ghost atom cutoff = 3.1
  binsize = 1.55, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    1112.9699   -3259.7676   -3186.2538   -3198.3895    1912461.3 
     110    1772.8268   -3301.5479   -3184.4493   -3198.8218    1885295.6 
     120    1169.7287     -3258.74   -3181.4772   -3197.9294    1898705.2 
     130    1308.5623   -3265.1338   -3178.7007   -3197.5922    1894187.5 
     140    1486.0361    -3274.951   -3176.7954    -3197.776    1871927.6 
     150    1419.0362   -3267.7302   -3174.0002   -3197.2296    1925234.6 
     160    1196.6689   -3250.1492   -3171.1069   -3196.7078    1902235.1 
     170    1707.5846   -3281.7658   -3168.9766   -3196.9721    1863047.3 
     180    1337.4358   -3254.9844   -3166.6442   -3196.8222    1880420.9 
     190    1441.8052   -3259.0364   -3163.8023   -3196.3556    1904512.1 
     200    1569.0317   -3265.0089   -3161.3714   -3196.3328    1899462.7 
Loop time of 0.098053 on 1 procs for 100 steps with 512 atoms

Performance: 88.116 ns/day, 0.272 hours/ns, 1019.857 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.096055   | 0.096055   | 0.096055   |   0.0 | 97.96
Neigh   | 0.00079703 | 0.00079703 | 0.00079703 |   0.0 |  0.81
Comm    | 0.00034523 | 0.00034523 | 0.00034523 |   0.0 |  0.35
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.07
Modify  | 0.00060797 | 0.00060797 | 0.00060797 |   0.0 |  0.62
Other   |            | 0.0001793  |            |       |  0.18

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1028.00 ave        1028 max        1028 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      14604.0 ave       14604 max       14604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 14604
Ave neighs/atom = 28.523438
Neighbor list builds = 1
Dangerous builds = 0

# Test Tersoff/ZBL model for SiC

clear
  using 1 OpenMP thread(s) per MPI task
read_restart    restart.equil
Reading restart file ...
  restart file = 29 Sep 2021, LAMMPS = 29 Sep 2021
  restoring atom style atomic from restart
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
  1 by 1 by 1 MPI processor grid
  pair style sw stores no restart info
  512 atoms
  read_restart CPU = 0.000 seconds

variable        fac equal 0.6
change_box      all x scale ${fac} y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale ${fac} z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale ${fac} remap
change_box      all x scale 0.6 y scale 0.6 z scale 0.6 remap
Changing box ...
  orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
  orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
  orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)

pair_style      tersoff/zbl
pair_coeff      * * SiC.tersoff.zbl C C C C Si Si Si Si
Reading tersoff/zbl potential file SiC.tersoff.zbl with DATE: 2009-04-15

thermo_style    custom step temp epair etotal econserve press
thermo          10
fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
  fix style: nvt, fix ID: 1
timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes
run             100
All restart file global fix info was re-assigned
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4
  ghost atom cutoff = 4
  binsize = 2, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/zbl, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.002 | 3.002 | 3.002 Mbytes
Step Temp E_pair TotEng Econserve Press 
     100    1112.9699    7067.9634    7141.4772    7129.3415     17683957 
     110     1676.669    7033.1458     7143.893    7128.6921     17837566 
     120    2450.2667    6982.2491     7144.094    7126.9524     18220027 
     130    2726.9659    6964.1219    7144.2432    7126.7678     18230324 
     140     2729.421    6962.7393    7143.0228    7127.2074     18176317 
     150    2738.5449    6959.1761    7140.0623    7127.6671     18068370 
     160    2687.2419    6958.1183    7135.6158    7127.8492     18156214 
     170    2697.7325    6952.1482    7130.3387    7127.7898     17978251 
     180    2577.9885    6954.5611    7124.8422    7127.5615     18068920 
     190    2502.6928    6954.4558    7119.7635      7127.67     18049652 
     200    2517.4866     6947.962    7114.2469    7127.1972     18209451 
Loop time of 0.810948 on 1 procs for 100 steps with 512 atoms

Performance: 10.654 ns/day, 2.253 hours/ns, 123.312 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.8082     | 0.8082     | 0.8082     |   0.0 | 99.66
Neigh   | 0.001195   | 0.001195   | 0.001195   |   0.0 |  0.15
Comm    | 0.00054765 | 0.00054765 | 0.00054765 |   0.0 |  0.07
Output  | 0.0001018  | 0.0001018  | 0.0001018  |   0.0 |  0.01
Modify  | 0.00062656 | 0.00062656 | 0.00062656 |   0.0 |  0.08
Other   |            | 0.0002768  |            |       |  0.03

Nlocal:        512.000 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1542.00 ave        1542 max        1542 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      30142.0 ave       30142 max       30142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 30142
Ave neighs/atom = 58.871094
Neighbor list builds = 1
Dangerous builds = 0

shell rm restart.equil
Total wall time: 0:00:01
