# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.177553474903107*${_u_distance}
variable latticeconst_converted equal 5.177553474903107*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17755347490311
Lattice spacing in x,y,z = 5.1775535 5.1775535 5.1775535
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (51.775535 51.775535 51.775535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138794.986579765    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*1*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138794.986579765*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138794.986579765 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_800412945727_005#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -27153.39    -27153.39   -27435.814   -27435.814       273.15       273.15    138794.99    138794.99    2173.4372    2173.4372 
    1000    -26847.38    -26847.38   -27140.547   -27140.547    283.54067    283.54067    139188.67    139188.67    452.77482    452.77482 
Loop time of 8.08018 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.693 ns/day, 2.244 hours/ns, 123.760 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    | 7.7313     | 7.7313     | 7.7313     |   0.0 | 95.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041576   | 0.041576   | 0.041576   |   0.0 |  0.51
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.27764    | 0.27764    | 0.27764    |   0.0 |  3.44
Other   |            | 0.02962    |            |       |  0.37

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -26847.38    -26847.38   -27140.547   -27140.547    283.54067    283.54067    139188.67    139188.67    452.77482    452.77482 
    2000   -26878.481   -26878.481   -27153.267   -27153.267    265.76331    265.76331    139235.65    139235.65   -135.84939   -135.84939 
Loop time of 9.33609 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.254 ns/day, 2.593 hours/ns, 107.111 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9744     | 8.9744     | 8.9744     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043031   | 0.043031   | 0.043031   |   0.0 |  0.46
Output  | 7.37e-05   | 7.37e-05   | 7.37e-05   |   0.0 |  0.00
Modify  | 0.2879     | 0.2879     | 0.2879     |   0.0 |  3.08
Other   |            | 0.03064    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      286158.0 ave      286158 max      286158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286158
Ave neighs/atom = 35.769750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -26878.481   -26878.481   -27153.267   -27153.267    265.76331    265.76331    139235.65    139235.65   -135.84939   -135.84939 
    3000   -26860.911   -26860.911   -27142.634   -27142.634     272.4725     272.4725    139279.93    139279.93   -262.08102   -262.08102 
Loop time of 8.97269 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.629 ns/day, 2.492 hours/ns, 111.449 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6252     | 8.6252     | 8.6252     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04064    | 0.04064    | 0.04064    |   0.0 |  0.45
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.27745    | 0.27745    | 0.27745    |   0.0 |  3.09
Other   |            | 0.02937    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      285472.0 ave      285472 max      285472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285472
Ave neighs/atom = 35.684000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -26860.911   -26860.911   -27142.634   -27142.634     272.4725     272.4725    139279.93    139279.93   -262.08102   -262.08102 
    4000    -26872.49    -26872.49   -27146.969   -27146.969    265.46569    265.46569    139254.03    139254.03   -140.23178   -140.23178 
Loop time of 9.0782 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.517 ns/day, 2.522 hours/ns, 110.154 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7283     | 8.7283     | 8.7283     |   0.0 | 96.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040909   | 0.040909   | 0.040909   |   0.0 |  0.45
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.2793     | 0.2793     | 0.2793     |   0.0 |  3.08
Other   |            | 0.02968    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      285224.0 ave      285224 max      285224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285224
Ave neighs/atom = 35.653000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -26872.49    -26872.49   -27146.969   -27146.969    265.46569    265.46569    139254.03    139254.03   -140.23178   -140.23178 
    5000   -26866.155   -26866.155   -27146.397   -27146.397    271.04041    271.04041     139231.4     139231.4    12.186022    12.186022 
Loop time of 9.06887 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.527 ns/day, 2.519 hours/ns, 110.267 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    | 8.7149     | 8.7149     | 8.7149     |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042213   | 0.042213   | 0.042213   |   0.0 |  0.47
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.28162    | 0.28162    | 0.28162    |   0.0 |  3.11
Other   |            | 0.03012    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      285522.0 ave      285522 max      285522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285522
Ave neighs/atom = 35.690250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 277.111274335468, Press = 276.011692644028
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -26866.155   -26866.155   -27146.397   -27146.397    271.04041    271.04041     139231.4     139231.4    12.186022    12.186022 
    6000   -26866.188   -26866.188   -27140.964   -27140.964    265.75283    265.75283    139121.49    139121.49    783.47555    783.47555 
Loop time of 8.87398 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.736 ns/day, 2.465 hours/ns, 112.689 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5219     | 8.5219     | 8.5219     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040574   | 0.040574   | 0.040574   |   0.0 |  0.46
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.2821     | 0.2821     | 0.2821     |   0.0 |  3.18
Other   |            | 0.02934    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      285534.0 ave      285534 max      285534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285534
Ave neighs/atom = 35.691750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.671576967989, Press = 20.9936547667841
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -26866.188   -26866.188   -27140.964   -27140.964    265.75283    265.75283    139121.49    139121.49    783.47555    783.47555 
    7000   -26872.632   -26872.632   -27147.544   -27147.544    265.88492    265.88492    139177.52    139177.52    419.96825    419.96825 
Loop time of 9.23889 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.352 ns/day, 2.566 hours/ns, 108.238 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8771     | 8.8771     | 8.8771     |   0.0 | 96.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041726   | 0.041726   | 0.041726   |   0.0 |  0.45
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.28977    | 0.28977    | 0.28977    |   0.0 |  3.14
Other   |            | 0.03024    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      286388.0 ave      286388 max      286388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286388
Ave neighs/atom = 35.798500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.270296030629, Press = 6.29337506572228
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -26872.632   -26872.632   -27147.544   -27147.544    265.88492    265.88492    139177.52    139177.52    419.96825    419.96825 
    8000   -26861.337   -26861.337   -27146.672   -27146.672     275.9658     275.9658    139246.11    139246.11    44.706067    44.706067 
Loop time of 8.94207 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.662 ns/day, 2.484 hours/ns, 111.831 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.589      | 8.589      | 8.589      |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040864   | 0.040864   | 0.040864   |   0.0 |  0.46
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.28251    | 0.28251    | 0.28251    |   0.0 |  3.16
Other   |            | 0.02964    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      286062.0 ave      286062 max      286062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286062
Ave neighs/atom = 35.757750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.100362828678, Press = 2.98730191961298
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -26861.337   -26861.337   -27146.672   -27146.672     275.9658     275.9658    139246.11    139246.11    44.706067    44.706067 
    9000   -26872.461   -26872.461   -27157.001   -27157.001    275.19666    275.19666    139147.55    139147.55    652.87514    652.87514 
Loop time of 8.78914 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.830 ns/day, 2.441 hours/ns, 113.777 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4404     | 8.4404     | 8.4404     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040093   | 0.040093   | 0.040093   |   0.0 |  0.46
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27944    | 0.27944    | 0.27944    |   0.0 |  3.18
Other   |            | 0.02916    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      285312.0 ave      285312 max      285312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285312
Ave neighs/atom = 35.664000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.096196753909, Press = 2.27702562191141
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -26872.461   -26872.461   -27157.001   -27157.001    275.19666    275.19666    139147.55    139147.55    652.87514    652.87514 
   10000   -26864.338   -26864.338   -27149.348   -27149.348    275.65159    275.65159     139242.1     139242.1    37.800059    37.800059 
Loop time of 8.61082 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.034 ns/day, 2.392 hours/ns, 116.133 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2694     | 8.2694     | 8.2694     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039051   | 0.039051   | 0.039051   |   0.0 |  0.45
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.27416    | 0.27416    | 0.27416    |   0.0 |  3.18
Other   |            | 0.02818    |            |       |  0.33

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      285556.0 ave      285556 max      285556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285556
Ave neighs/atom = 35.694500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.222466820804, Press = 1.28967360196598
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -26864.338   -26864.338   -27149.348   -27149.348    275.65159    275.65159     139242.1     139242.1    37.800059    37.800059 
   11000   -26870.053   -26870.053    -27146.17    -27146.17    267.04956    267.04956    139396.76    139396.76    -1200.227    -1200.227 
Loop time of 8.56666 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.086 ns/day, 2.380 hours/ns, 116.732 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2292     | 8.2292     | 8.2292     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038144   | 0.038144   | 0.038144   |   0.0 |  0.45
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.2721     | 0.2721     | 0.2721     |   0.0 |  3.18
Other   |            | 0.02722    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      285554.0 ave      285554 max      285554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285554
Ave neighs/atom = 35.694250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.101119423179, Press = -1.37416136534081
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -26870.053   -26870.053    -27146.17    -27146.17    267.04956    267.04956    139396.76    139396.76    -1200.227    -1200.227 
   12000   -26863.611   -26863.611   -27149.776   -27149.776    276.76824    276.76824    139342.67    139342.67   -645.33428   -645.33428 
Loop time of 7.88141 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.963 ns/day, 2.189 hours/ns, 126.881 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.562      | 7.562      | 7.562      |   0.0 | 95.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036207   | 0.036207   | 0.036207   |   0.0 |  0.46
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.2583     | 0.2583     | 0.2583     |   0.0 |  3.28
Other   |            | 0.02487    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      284844.0 ave      284844 max      284844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284844
Ave neighs/atom = 35.605500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
139244.761364559

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0