# 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 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
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 (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47175.629    47175.629     3196.839     3196.839 
    1000   -13864.744   -13864.744   -14009.661   -14009.661    280.35254    280.35254     47878.96     47878.96   -838.49376   -838.49376 
Loop time of 119.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.331 hours/ns, 8.334 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.67     | 119.67     | 119.67     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04       | 0.04       | 0.04       |   0.0 |  0.03
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.26141    | 0.26141    | 0.26141    |   0.0 |  0.22
Other   |            | 0.01939    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13864.744   -13864.744   -14009.661   -14009.661    280.35254    280.35254     47878.96     47878.96   -838.49376   -838.49376 
    2000    -13876.97    -13876.97   -14018.763   -14018.763    274.30703    274.30703    47808.105    47808.105    10.746246    10.746246 
Loop time of 132.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.723 hours/ns, 7.564 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.95     | 131.95     | 131.95     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049358   | 0.049358   | 0.049358   |   0.0 |  0.04
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.18176    | 0.18176    | 0.18176    |   0.0 |  0.14
Other   |            | 0.02366    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531710.0 ave      531710 max      531710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531710
Ave neighs/atom = 132.92750
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13876.97    -13876.97   -14018.763   -14018.763    274.30703    274.30703    47808.105    47808.105    10.746246    10.746246 
    3000   -13872.689   -13872.689   -14014.449   -14014.449    274.24462    274.24462      47822.4      47822.4    82.936474    82.936474 
Loop time of 129.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.092 hours/ns, 7.696 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.66     | 129.66     | 129.66     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039126   | 0.039126   | 0.039126   |   0.0 |  0.03
Output  | 4.04e-05   | 4.04e-05   | 4.04e-05   |   0.0 |  0.00
Modify  | 0.21154    | 0.21154    | 0.21154    |   0.0 |  0.16
Other   |            | 0.01928    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532666.0 ave      532666 max      532666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532666
Ave neighs/atom = 133.16650
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13872.689   -13872.689   -14014.449   -14014.449    274.24462    274.24462      47822.4      47822.4    82.936474    82.936474 
    4000   -13875.831   -13875.831   -14014.191   -14014.191    267.66627    267.66627    47814.775    47814.775    153.55846    153.55846 
Loop time of 126.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.108 hours/ns, 7.912 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.14     | 126.14     | 126.14     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039507   | 0.039507   | 0.039507   |   0.0 |  0.03
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.19001    | 0.19001    | 0.19001    |   0.0 |  0.15
Other   |            | 0.01975    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532204.0 ave      532204 max      532204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532204
Ave neighs/atom = 133.05100
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13875.831   -13875.831   -14014.191   -14014.191    267.66627    267.66627    47814.775    47814.775    153.55846    153.55846 
    5000   -13875.437   -13875.437   -14013.895   -14013.895    267.85714    267.85714    47852.983    47852.983   -770.13958   -770.13958 
Loop time of 129.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.989 hours/ns, 7.718 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.31     | 129.31     | 129.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044833   | 0.044833   | 0.044833   |   0.0 |  0.03
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.18462    | 0.18462    | 0.18462    |   0.0 |  0.14
Other   |            | 0.01973    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      532166.0 ave      532166 max      532166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532166
Ave neighs/atom = 133.04150
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 = 273.357671480266, Press = -331.408990143387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13875.437   -13875.437   -14013.895   -14013.895    267.85714    267.85714    47852.983    47852.983   -770.13958   -770.13958 
    6000   -13872.971   -13872.971    -14014.37    -14014.37    273.54482    273.54482    47747.601    47747.601    1889.0245    1889.0245 
Loop time of 130.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.263 hours/ns, 7.660 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.2      | 130.2      | 130.2      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03936    | 0.03936    | 0.03936    |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.28775    | 0.28775    | 0.28775    |   0.0 |  0.22
Other   |            | 0.01952    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531752.0 ave      531752 max      531752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531752
Ave neighs/atom = 132.93800
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 = 272.508945520713, Press = -21.0296015056325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13872.971   -13872.971    -14014.37    -14014.37    273.54482    273.54482    47747.601    47747.601    1889.0245    1889.0245 
    7000   -13875.824   -13875.824   -14014.806   -14014.806    268.86881    268.86881     47847.62     47847.62   -709.26384   -709.26384 
Loop time of 130.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.228 hours/ns, 7.667 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.13     | 130.13     | 130.13     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039189   | 0.039189   | 0.039189   |   0.0 |  0.03
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.23457    | 0.23457    | 0.23457    |   0.0 |  0.18
Other   |            | 0.01928    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532238.0 ave      532238 max      532238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532238
Ave neighs/atom = 133.05950
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 = 273.102768592905, Press = 16.0626875616044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13875.824   -13875.824   -14014.806   -14014.806    268.86881    268.86881     47847.62     47847.62   -709.26384   -709.26384 
    8000   -13874.446   -13874.446   -14015.448   -14015.448     272.7793     272.7793    47845.307    47845.307   -665.16941   -665.16941 
Loop time of 129.088 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.858 hours/ns, 7.747 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.83     | 128.83     | 128.83     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039715   | 0.039715   | 0.039715   |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.19611    | 0.19611    | 0.19611    |   0.0 |  0.15
Other   |            | 0.01946    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      531922.0 ave      531922 max      531922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531922
Ave neighs/atom = 132.98050
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 = 272.917574417605, Press = -16.0692125131005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13874.446   -13874.446   -14015.448   -14015.448     272.7793     272.7793    47845.307    47845.307   -665.16941   -665.16941 
    9000    -13876.65    -13876.65   -14015.573   -14015.573    268.75585    268.75585    47774.331    47774.331    1098.5699    1098.5699 
Loop time of 130.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.308 hours/ns, 7.651 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.42     | 130.42     | 130.42     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059576   | 0.059576   | 0.059576   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.20664    | 0.20664    | 0.20664    |   0.0 |  0.16
Other   |            | 0.01947    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      531928.0 ave      531928 max      531928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531928
Ave neighs/atom = 132.98200
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 = 272.923541962126, Press = -0.877585847988304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13876.65    -13876.65   -14015.573   -14015.573    268.75585    268.75585    47774.331    47774.331    1098.5699    1098.5699 
   10000   -13878.954   -13878.954   -14019.415   -14019.415    271.73143    271.73143     47825.81     47825.81   -538.03795   -538.03795 
Loop time of 132.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.901 hours/ns, 7.528 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.58     | 132.58     | 132.58     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039219   | 0.039219   | 0.039219   |   0.0 |  0.03
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.20752    | 0.20752    | 0.20752    |   0.0 |  0.16
Other   |            | 0.01952    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532456.0 ave      532456 max      532456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532456
Ave neighs/atom = 133.11400
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 = 272.88691412387, Press = -0.707365308666162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13878.954   -13878.954   -14019.415   -14019.415    271.73143    271.73143     47825.81     47825.81   -538.03795   -538.03795 
   11000   -13876.155   -13876.155   -14016.574   -14016.574    271.64914    271.64914    47794.484    47794.484    507.29814    507.29814 
Loop time of 132.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.813 hours/ns, 7.546 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.23     | 132.23     | 132.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039518   | 0.039518   | 0.039518   |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.22737    | 0.22737    | 0.22737    |   0.0 |  0.17
Other   |            | 0.02792    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532438.0 ave      532438 max      532438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532438
Ave neighs/atom = 133.10950
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 = 272.762243410023, Press = -2.41734197175884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13876.155   -13876.155   -14016.574   -14016.574    271.64914    271.64914    47794.484    47794.484    507.29814    507.29814 
   12000   -13876.488   -13876.488   -14016.636   -14016.636    271.12501    271.12501    47827.117    47827.117   -360.61594   -360.61594 
Loop time of 133.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 36.999 hours/ns, 7.508 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.83     | 132.83     | 132.83     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11957    | 0.11957    | 0.11957    |   0.0 |  0.09
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.22689    | 0.22689    | 0.22689    |   0.0 |  0.17
Other   |            | 0.01933    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532412.0 ave      532412 max      532412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532412
Ave neighs/atom = 133.10300
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 = 272.942357012524, Press = 3.14095084380721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13876.488   -13876.488   -14016.636   -14016.636    271.12501    271.12501    47827.117    47827.117   -360.61594   -360.61594 
   13000   -13873.932   -13873.932   -14015.651   -14015.651     274.1665     274.1665    47839.689    47839.689    -534.0983    -534.0983 
Loop time of 132.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.699 hours/ns, 7.569 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.85     | 131.85     | 131.85     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039689   | 0.039689   | 0.039689   |   0.0 |  0.03
Output  | 4.11e-05   | 4.11e-05   | 4.11e-05   |   0.0 |  0.00
Modify  | 0.21377    | 0.21377    | 0.21377    |   0.0 |  0.16
Other   |            | 0.01933    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      532152.0 ave      532152 max      532152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532152
Ave neighs/atom = 133.03800
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 = 273.140511372939, Press = -7.68710723503049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13873.932   -13873.932   -14015.651   -14015.651     274.1665     274.1665    47839.689    47839.689    -534.0983    -534.0983 
   14000   -13879.123   -13879.123   -14018.496   -14018.496    269.62688    269.62688    47740.376    47740.376      1705.18      1705.18 
Loop time of 128.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.592 hours/ns, 7.805 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    | 127.86     | 127.86     | 127.86     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04061    | 0.04061    | 0.04061    |   0.0 |  0.03
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.1861     | 0.1861     | 0.1861     |   0.0 |  0.15
Other   |            | 0.03925    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      531844.0 ave      531844 max      531844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531844
Ave neighs/atom = 132.96100
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 = 273.154166955715, Press = 2.7665513639438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13879.123   -13879.123   -14018.496   -14018.496    269.62688    269.62688    47740.376    47740.376      1705.18      1705.18 
   15000   -13874.172   -13874.172   -14016.279   -14016.279    274.91504    274.91504    47872.448    47872.448   -1421.5825   -1421.5825 
Loop time of 127.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.489 hours/ns, 7.827 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.51     | 127.51     | 127.51     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039749   | 0.039749   | 0.039749   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.18784    | 0.18784    | 0.18784    |   0.0 |  0.15
Other   |            | 0.01958    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      532652.0 ave      532652 max      532652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532652
Ave neighs/atom = 133.16300
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
47817.9504364252

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0