# 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 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
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 (40.446508 40.446508 40.446508)
  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 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -13288.467   -13288.467       -13440       -13440       293.15       293.15    66167.252    66167.252    2446.1451    2446.1451 
    1000   -13120.371   -13120.371   -13281.435   -13281.435    311.58946    311.58946    67342.323    67342.323    463.57611    463.57611 
Loop time of 233.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.732 hours/ns, 4.291 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 232.62     | 232.62     | 232.62     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099787   | 0.099787   | 0.099787   |   0.0 |  0.04
Output  | 5.18e-05   | 5.18e-05   | 5.18e-05   |   0.0 |  0.00
Modify  | 0.29786    | 0.29786    | 0.29786    |   0.0 |  0.13
Other   |            | 0.01838    |            |       |  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:      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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13120.371   -13120.371   -13281.435   -13281.435    311.58946    311.58946    67342.323    67342.323    463.57611    463.57611 
    2000   -13137.101   -13137.101   -13284.813   -13284.813    285.75715    285.75715    67337.602    67337.602    58.060241    58.060241 
Loop time of 273.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.316 ns/day, 75.998 hours/ns, 3.655 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.11     | 273.11     | 273.11     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039251   | 0.039251   | 0.039251   |   0.0 |  0.01
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.38489    | 0.38489    | 0.38489    |   0.0 |  0.14
Other   |            | 0.05869    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5993.00 ave        5993 max        5993 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:      539186.0 ave      539186 max      539186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539186
Ave neighs/atom = 134.79650
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13137.101   -13137.101   -13284.813   -13284.813    285.75715    285.75715    67337.602    67337.602    58.060241    58.060241 
    3000   -13126.321   -13126.321   -13273.069   -13273.069     283.8937     283.8937    67374.434    67374.434     376.7509     376.7509 
Loop time of 272.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.317 ns/day, 75.817 hours/ns, 3.664 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.64     | 272.64     | 272.64     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039574   | 0.039574   | 0.039574   |   0.0 |  0.01
Output  | 4.13e-05   | 4.13e-05   | 4.13e-05   |   0.0 |  0.00
Modify  | 0.24554    | 0.24554    | 0.24554    |   0.0 |  0.09
Other   |            | 0.01864    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6031.00 ave        6031 max        6031 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:      539186.0 ave      539186 max      539186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539186
Ave neighs/atom = 134.79650
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13126.321   -13126.321   -13273.069   -13273.069     283.8937     283.8937    67374.434    67374.434     376.7509     376.7509 
    4000   -13134.173   -13134.173   -13282.274   -13282.274    286.51193    286.51193    67346.668    67346.668    54.357503    54.357503 
Loop time of 275.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.314 ns/day, 76.433 hours/ns, 3.634 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.68     | 274.68     | 274.68     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10919    | 0.10919    | 0.10919    |   0.0 |  0.04
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.35055    | 0.35055    | 0.35055    |   0.0 |  0.13
Other   |            | 0.01879    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6022.00 ave        6022 max        6022 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:      539262.0 ave      539262 max      539262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539262
Ave neighs/atom = 134.81550
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.173   -13134.173   -13282.274   -13282.274    286.51193    286.51193    67346.668    67346.668    54.357503    54.357503 
    5000   -13130.375   -13130.375   -13279.974   -13279.974    289.40856    289.40856    67365.977    67365.977    81.275863    81.275863 
Loop time of 271.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.318 ns/day, 75.420 hours/ns, 3.683 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.11     | 271.11     | 271.11     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05919    | 0.05919    | 0.05919    |   0.0 |  0.02
Output  | 5.26e-05   | 5.26e-05   | 5.26e-05   |   0.0 |  0.00
Modify  | 0.32042    | 0.32042    | 0.32042    |   0.0 |  0.12
Other   |            | 0.01932    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6037.00 ave        6037 max        6037 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:      539224.0 ave      539224 max      539224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539224
Ave neighs/atom = 134.80600
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 = 295.097985796745, Press = -251.745043533973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13130.375   -13130.375   -13279.974   -13279.974    289.40856    289.40856    67365.977    67365.977    81.275863    81.275863 
    6000   -13129.896   -13129.896   -13279.665   -13279.665    289.73857    289.73857    67427.022    67427.022     -572.943     -572.943 
Loop time of 258.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.887 hours/ns, 3.864 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.3      | 258.3      | 258.3      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10679    | 0.10679    | 0.10679    |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.36641    | 0.36641    | 0.36641    |   0.0 |  0.14
Other   |            | 0.01853    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5966.00 ave        5966 max        5966 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:      539240.0 ave      539240 max      539240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539240
Ave neighs/atom = 134.81000
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 = 292.646451446023, Press = -30.8600113039916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13129.896   -13129.896   -13279.665   -13279.665    289.73857    289.73857    67427.022    67427.022     -572.943     -572.943 
    7000   -13132.527   -13132.527   -13284.459   -13284.459    293.92342    293.92342    67483.828    67483.828   -1588.7055   -1588.7055 
Loop time of 255.269 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.908 hours/ns, 3.917 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.76     | 254.76     | 254.76     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11754    | 0.11754    | 0.11754    |   0.0 |  0.05
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.37382    | 0.37382    | 0.37382    |   0.0 |  0.15
Other   |            | 0.0186     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6010.00 ave        6010 max        6010 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:      539070.0 ave      539070 max      539070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539070
Ave neighs/atom = 134.76750
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 = 293.165381710943, Press = -4.38303997289983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13132.527   -13132.527   -13284.459   -13284.459    293.92342    293.92342    67483.828    67483.828   -1588.7055   -1588.7055 
    8000    -13129.33    -13129.33   -13284.757   -13284.757    300.68428    300.68428    67430.231    67430.231   -904.87203   -904.87203 
Loop time of 256.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.223 hours/ns, 3.900 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.97     | 255.97     | 255.97     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073255   | 0.073255   | 0.073255   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.32068    | 0.32068    | 0.32068    |   0.0 |  0.13
Other   |            | 0.03833    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5983.00 ave        5983 max        5983 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:      538958.0 ave      538958 max      538958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538958
Ave neighs/atom = 134.73950
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 = 292.965995872559, Press = 5.68987337713815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13129.33    -13129.33   -13284.757   -13284.757    300.68428    300.68428    67430.231    67430.231   -904.87203   -904.87203 
    9000   -13130.149   -13130.149   -13280.064   -13280.064    290.01978    290.01978    67344.847    67344.847    302.60957    302.60957 
Loop time of 254.736 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.760 hours/ns, 3.926 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.37     | 254.37     | 254.37     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038809   | 0.038809   | 0.038809   |   0.0 |  0.02
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.27256    | 0.27256    | 0.27256    |   0.0 |  0.11
Other   |            | 0.05838    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6034.00 ave        6034 max        6034 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:      538948.0 ave      538948 max      538948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538948
Ave neighs/atom = 134.73700
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 = 293.159430603648, Press = 2.56578652946062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13130.149   -13130.149   -13280.064   -13280.064    290.01978    290.01978    67344.847    67344.847    302.60957    302.60957 
   10000   -13132.541   -13132.541   -13282.563   -13282.563    290.22804    290.22804     67319.96     67319.96    404.78887    404.78887 
Loop time of 233.618 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.894 hours/ns, 4.280 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.22     | 233.22     | 233.22     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088931   | 0.088931   | 0.088931   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.29166    | 0.29166    | 0.29166    |   0.0 |  0.12
Other   |            | 0.01841    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6010.00 ave        6010 max        6010 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:      539140.0 ave      539140 max      539140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539140
Ave neighs/atom = 134.78500
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 = 293.463929510595, Press = -2.15656937389752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13132.541   -13132.541   -13282.563   -13282.563    290.22804    290.22804     67319.96     67319.96    404.78887    404.78887 
   11000   -13128.405   -13128.405   -13280.932   -13280.932    295.07434    295.07434    67355.445    67355.445    179.09432    179.09432 
Loop time of 203.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.450 hours/ns, 4.921 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.9      | 202.9      | 202.9      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058932   | 0.058932   | 0.058932   |   0.0 |  0.03
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.24214    | 0.24214    | 0.24214    |   0.0 |  0.12
Other   |            | 0.01847    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6020.00 ave        6020 max        6020 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:      539228.0 ave      539228 max      539228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539228
Ave neighs/atom = 134.80700
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 = 293.343791357528, Press = -4.66170301611566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13128.405   -13128.405   -13280.932   -13280.932    295.07434    295.07434    67355.445    67355.445    179.09432    179.09432 
   12000   -13133.752   -13133.752   -13282.299   -13282.299    287.37485    287.37485    67378.625    67378.625   -203.96548   -203.96548 
Loop time of 190.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.845 hours/ns, 5.256 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.93     | 189.93     | 189.93     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068851   | 0.068851   | 0.068851   |   0.0 |  0.04
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.22336    | 0.22336    | 0.22336    |   0.0 |  0.12
Other   |            | 0.0186     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6015.00 ave        6015 max        6015 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:      539196.0 ave      539196 max      539196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539196
Ave neighs/atom = 134.79900
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 = 293.119510319052, Press = -6.83944707329619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13133.752   -13133.752   -13282.299   -13282.299    287.37485    287.37485    67378.625    67378.625   -203.96548   -203.96548 
   13000   -13128.036   -13128.036   -13281.463   -13281.463    296.81596    296.81596    67505.962    67505.962   -1509.0377   -1509.0377 
Loop time of 175.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.871 hours/ns, 5.684 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.62     | 175.62     | 175.62     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041302   | 0.041302   | 0.041302   |   0.0 |  0.02
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.25384    | 0.25384    | 0.25384    |   0.0 |  0.14
Other   |            | 0.01841    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5992.00 ave        5992 max        5992 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:      538978.0 ave      538978 max      538978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538978
Ave neighs/atom = 134.74450
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 = 293.247903019738, Press = -5.01702180077173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13128.036   -13128.036   -13281.463   -13281.463    296.81596    296.81596    67505.962    67505.962   -1509.0377   -1509.0377 
   14000   -13135.999   -13135.999   -13284.676   -13284.676    287.62567    287.62567     67428.99     67428.99   -1013.1998   -1013.1998 
Loop time of 174.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.585 hours/ns, 5.717 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.64     | 174.64     | 174.64     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038634   | 0.038634   | 0.038634   |   0.0 |  0.02
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.20237    | 0.20237    | 0.20237    |   0.0 |  0.12
Other   |            | 0.01827    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5985.00 ave        5985 max        5985 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:      538912.0 ave      538912 max      538912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538912
Ave neighs/atom = 134.72800
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
67361.4193582312

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0