# 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 3.324999988079071*${_u_distance}
variable latticeconst_converted equal 3.324999988079071*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.32499998807907
Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000
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 (33.250000 33.250000 33.250000)
  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 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36759.95272962    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36759.95272962*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36759.95272962 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58677.576   -58677.576       -58960       -58960       273.15       273.15    36759.953    36759.953    8206.3255    8206.3255 
    1000   -58386.574   -58386.574   -58679.689   -58679.689    283.48962    283.48962    37326.933    37326.933   -67.719512   -67.719512 
Loop time of 53.8385 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.605 ns/day, 14.955 hours/ns, 18.574 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    | 53.421     | 53.421     | 53.421     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072826   | 0.072826   | 0.072826   |   0.0 |  0.14
Output  | 6.4e-05    | 6.4e-05    | 6.4e-05    |   0.0 |  0.00
Modify  | 0.30965    | 0.30965    | 0.30965    |   0.0 |  0.58
Other   |            | 0.03547    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58386.574   -58386.574   -58679.689   -58679.689    283.48962    283.48962    37326.933    37326.933   -67.719512   -67.719512 
    2000   -58410.692   -58410.692   -58685.291   -58685.291    265.58223    265.58223    37311.767    37311.767    221.90878    221.90878 
Loop time of 51.7867 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.668 ns/day, 14.385 hours/ns, 19.310 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    | 51.393     | 51.393     | 51.393     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065142   | 0.065142   | 0.065142   |   0.0 |  0.13
Output  | 6.1e-05    | 6.1e-05    | 6.1e-05    |   0.0 |  0.00
Modify  | 0.29358    | 0.29358    | 0.29358    |   0.0 |  0.57
Other   |            | 0.03451    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9399.00 ave        9399 max        9399 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:      923340.0 ave      923340 max      923340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923340
Ave neighs/atom = 115.41750
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
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58410.692   -58410.692   -58685.291   -58685.291    265.58223    265.58223    37311.767    37311.767    221.90878    221.90878 
    3000   -58405.094   -58405.094   -58689.216   -58689.216    274.79195    274.79195    37307.765    37307.765   -319.34602   -319.34602 
Loop time of 53.3451 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.620 ns/day, 14.818 hours/ns, 18.746 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.937     | 52.937     | 52.937     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066857   | 0.066857   | 0.066857   |   0.0 |  0.13
Output  | 6.03e-05   | 6.03e-05   | 6.03e-05   |   0.0 |  0.00
Modify  | 0.30603    | 0.30603    | 0.30603    |   0.0 |  0.57
Other   |            | 0.0349     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9444.00 ave        9444 max        9444 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:      923014.0 ave      923014 max      923014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923014
Ave neighs/atom = 115.37675
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
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58405.094   -58405.094   -58689.216   -58689.216    274.79195    274.79195    37307.765    37307.765   -319.34602   -319.34602 
    4000   -58399.778   -58399.778   -58684.166   -58684.166    275.04945    275.04945    37292.959    37292.959    2019.0835    2019.0835 
Loop time of 50.7091 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.704 ns/day, 14.086 hours/ns, 19.720 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    | 50.32      | 50.32      | 50.32      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064653   | 0.064653   | 0.064653   |   0.0 |  0.13
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.29024    | 0.29024    | 0.29024    |   0.0 |  0.57
Other   |            | 0.03397    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9468.00 ave        9468 max        9468 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:      924192.0 ave      924192 max      924192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924192
Ave neighs/atom = 115.52400
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
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58399.778   -58399.778   -58684.166   -58684.166    275.04945    275.04945    37292.959    37292.959    2019.0835    2019.0835 
    5000   -58410.474   -58410.474   -58691.534   -58691.534    271.83129    271.83129    37287.964    37287.964    1894.9061    1894.9061 
Loop time of 51.3647 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.682 ns/day, 14.268 hours/ns, 19.469 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    | 50.972     | 50.972     | 50.972     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065489   | 0.065489   | 0.065489   |   0.0 |  0.13
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.29274    | 0.29274    | 0.29274    |   0.0 |  0.57
Other   |            | 0.03428    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9482.00 ave        9482 max        9482 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:      925348.0 ave      925348 max      925348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925348
Ave neighs/atom = 115.66850
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 = 270.518855601006, Press = -1614.98024923152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58410.474   -58410.474   -58691.534   -58691.534    271.83129    271.83129    37287.964    37287.964    1894.9061    1894.9061 
    6000   -58399.705   -58399.705    -58681.43    -58681.43    272.47401    272.47401    37323.916    37323.916   -745.47721   -745.47721 
Loop time of 54.5795 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.583 ns/day, 15.161 hours/ns, 18.322 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.162     | 54.162     | 54.162     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069115   | 0.069115   | 0.069115   |   0.0 |  0.13
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.31162    | 0.31162    | 0.31162    |   0.0 |  0.57
Other   |            | 0.03633    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9461.00 ave        9461 max        9461 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:      925226.0 ave      925226 max      925226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925226
Ave neighs/atom = 115.65325
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 = 272.971174643746, Press = -124.675888087758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58399.705   -58399.705    -58681.43    -58681.43    272.47401    272.47401    37323.916    37323.916   -745.47721   -745.47721 
    7000   -58406.515   -58406.515   -58688.564   -58688.564    272.78744    272.78744    37338.884    37338.884    -3557.238    -3557.238 
Loop time of 52.8413 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.635 ns/day, 14.678 hours/ns, 18.925 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.439     | 52.439     | 52.439     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064891   | 0.064891   | 0.064891   |   0.0 |  0.12
Output  | 4.94e-05   | 4.94e-05   | 4.94e-05   |   0.0 |  0.00
Modify  | 0.30267    | 0.30267    | 0.30267    |   0.0 |  0.57
Other   |            | 0.03451    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9396.00 ave        9396 max        9396 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:      923788.0 ave      923788 max      923788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923788
Ave neighs/atom = 115.47350
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 = 272.895515244638, Press = -38.7765120108169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58406.515   -58406.515   -58688.564   -58688.564    272.78744    272.78744    37338.884    37338.884    -3557.238    -3557.238 
    8000   -58405.487   -58405.487   -58686.039   -58686.039    271.33945    271.33945    37324.149    37324.149   -1526.1628   -1526.1628 
Loop time of 50.0072 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.728 ns/day, 13.891 hours/ns, 19.997 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    | 49.616     | 49.616     | 49.616     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064233   | 0.064233   | 0.064233   |   0.0 |  0.13
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.29376    | 0.29376    | 0.29376    |   0.0 |  0.59
Other   |            | 0.03358    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9399.00 ave        9399 max        9399 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:      924084.0 ave      924084 max      924084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924084
Ave neighs/atom = 115.51050
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 = 273.106142838591, Press = 1.65147523622492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58405.487   -58405.487   -58686.039   -58686.039    271.33945    271.33945    37324.149    37324.149   -1526.1628   -1526.1628 
    9000   -58401.428   -58401.428   -58682.834   -58682.834    272.16474    272.16474    37301.713    37301.713    1583.0441    1583.0441 
Loop time of 50.6072 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.707 ns/day, 14.058 hours/ns, 19.760 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    | 50.214     | 50.214     | 50.214     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064434   | 0.064434   | 0.064434   |   0.0 |  0.13
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.29564    | 0.29564    | 0.29564    |   0.0 |  0.58
Other   |            | 0.03354    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9463.00 ave        9463 max        9463 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:      923984.0 ave      923984 max      923984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923984
Ave neighs/atom = 115.49800
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 = 273.040383015696, Press = -7.42761891134447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58401.428   -58401.428   -58682.834   -58682.834    272.16474    272.16474    37301.713    37301.713    1583.0441    1583.0441 
   10000   -58409.355   -58409.355   -58690.182   -58690.182     271.6055     271.6055    37288.203    37288.203    1824.8821    1824.8821 
Loop time of 48.6519 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.776 ns/day, 13.514 hours/ns, 20.554 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    | 48.267     | 48.267     | 48.267     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062351   | 0.062351   | 0.062351   |   0.0 |  0.13
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.28997    | 0.28997    | 0.28997    |   0.0 |  0.60
Other   |            | 0.03267    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9457.00 ave        9457 max        9457 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:      923546.0 ave      923546 max      923546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923546
Ave neighs/atom = 115.44325
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 = 273.040609238754, Press = -17.1408951030221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58409.355   -58409.355   -58690.182   -58690.182     271.6055     271.6055    37288.203    37288.203    1824.8821    1824.8821 
   11000   -58399.397   -58399.397   -58690.892   -58690.892    281.92372    281.92372    37301.918    37301.918    545.15893    545.15893 
Loop time of 73.914 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.169 ns/day, 20.532 hours/ns, 13.529 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.325     | 73.325     | 73.325     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074644   | 0.074644   | 0.074644   |   0.0 |  0.10
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.45951    | 0.45951    | 0.45951    |   0.0 |  0.62
Other   |            | 0.0549     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9472.00 ave        9472 max        9472 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:      924776.0 ave      924776 max      924776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924776
Ave neighs/atom = 115.59700
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 = 273.030475743335, Press = -19.887038572024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58399.397   -58399.397   -58690.892   -58690.892    281.92372    281.92372    37301.918    37301.918    545.15893    545.15893 
   12000   -58406.688   -58406.688   -58686.776   -58686.776    270.89103    270.89103    37319.636    37319.636   -1336.0572   -1336.0572 
Loop time of 63.452 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.362 ns/day, 17.626 hours/ns, 15.760 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.973     | 62.973     | 62.973     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069166   | 0.069166   | 0.069166   |   0.0 |  0.11
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.37346    | 0.37346    | 0.37346    |   0.0 |  0.59
Other   |            | 0.03625    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9452.00 ave        9452 max        9452 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:      924680.0 ave      924680 max      924680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924680
Ave neighs/atom = 115.58500
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 = 273.145631338018, Press = -20.2611963214855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58406.688   -58406.688   -58686.776   -58686.776    270.89103    270.89103    37319.636    37319.636   -1336.0572   -1336.0572 
   13000   -58399.659   -58399.659   -58681.296   -58681.296     272.3888     272.3888     37336.37     37336.37   -2002.7461   -2002.7461 
Loop time of 64.2647 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.344 ns/day, 17.851 hours/ns, 15.561 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.831     | 63.831     | 63.831     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073084   | 0.073084   | 0.073084   |   0.0 |  0.11
Output  | 5.1e-05    | 5.1e-05    | 5.1e-05    |   0.0 |  0.00
Modify  | 0.32322    | 0.32322    | 0.32322    |   0.0 |  0.50
Other   |            | 0.03768    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9410.00 ave        9410 max        9410 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:      923984.0 ave      923984 max      923984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923984
Ave neighs/atom = 115.49800
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 = 273.281498071916, Press = -11.8977249490421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58399.659   -58399.659   -58681.296   -58681.296     272.3888     272.3888     37336.37     37336.37   -2002.7461   -2002.7461 
   14000   -58407.116   -58407.116   -58689.166   -58689.166    272.78821    272.78821    37328.547    37328.547   -2693.9743   -2693.9743 
Loop time of 93.0457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.929 ns/day, 25.846 hours/ns, 10.747 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.278     | 92.278     | 92.278     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12969    | 0.12969    | 0.12969    |   0.0 |  0.14
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.57117    | 0.57117    | 0.57117    |   0.0 |  0.61
Other   |            | 0.0673     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9403.00 ave        9403 max        9403 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:      922768.0 ave      922768 max      922768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922768
Ave neighs/atom = 115.34600
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 = 273.313900254661, Press = -2.42561569522127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58407.116   -58407.116   -58689.166   -58689.166    272.78821    272.78821    37328.547    37328.547   -2693.9743   -2693.9743 
   15000   -58402.614   -58402.614   -58687.276   -58687.276    275.31523    275.31523    37292.316    37292.316     1406.268     1406.268 
Loop time of 116.269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.297 hours/ns, 8.601 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.34     | 115.34     | 115.34     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.11
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.66444    | 0.66444    | 0.66444    |   0.0 |  0.57
Other   |            | 0.1363     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9418.00 ave        9418 max        9418 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:      923850.0 ave      923850 max      923850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923850
Ave neighs/atom = 115.48125
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
37309.6241235277

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0