# 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 = 0.002 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -13309.144   -13309.144       -13440       -13440       253.15       253.15    66167.252    66167.252    2112.3714    2112.3714 
    1000   -13165.003   -13165.003   -13304.861   -13304.861    270.56639    270.56639     67229.44     67229.44   -248.95627   -248.95627 
Loop time of 237.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 65.967 hours/ns, 4.211 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    | 237.04     | 237.04     | 237.04     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038246   | 0.038246   | 0.038246   |   0.0 |  0.02
Output  | 5.45e-05   | 5.45e-05   | 5.45e-05   |   0.0 |  0.00
Modify  | 0.3654     | 0.3654     | 0.3654     |   0.0 |  0.15
Other   |            | 0.03383    |            |       |  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   -13165.003   -13165.003   -13304.861   -13304.861    270.56639    270.56639     67229.44     67229.44   -248.95627   -248.95627 
    2000    -13178.94    -13178.94    -13304.54    -13304.54    242.98079    242.98079    67203.139    67203.139   -180.66764   -180.66764 
Loop time of 274.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.315 ns/day, 76.248 hours/ns, 3.643 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.97     | 273.97     | 273.97     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058656   | 0.058656   | 0.058656   |   0.0 |  0.02
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.4156     | 0.4156     | 0.4156     |   0.0 |  0.15
Other   |            | 0.04456    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5976.00 ave        5976 max        5976 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:      539088.0 ave      539088 max      539088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539088
Ave neighs/atom = 134.77200
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    -13178.94    -13178.94    -13304.54    -13304.54    242.98079    242.98079    67203.139    67203.139   -180.66764   -180.66764 
    3000   -13170.651   -13170.651   -13301.179   -13301.179    252.51631    252.51631    67202.708    67202.708     22.70753     22.70753 
Loop time of 271.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.291 hours/ns, 3.689 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    | 270.63     | 270.63     | 270.63     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074149   | 0.074149   | 0.074149   |   0.0 |  0.03
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.33054    | 0.33054    | 0.33054    |   0.0 |  0.12
Other   |            | 0.01872    |            |       |  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:      539234.0 ave      539234 max      539234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539234
Ave neighs/atom = 134.80850
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   -13170.651   -13170.651   -13301.179   -13301.179    252.51631    252.51631    67202.708    67202.708     22.70753     22.70753 
    4000    -13175.94    -13175.94   -13307.218   -13307.218    253.96614    253.96614     67165.92     67165.92     120.2264     120.2264 
Loop time of 270.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.222 hours/ns, 3.693 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.4      | 270.4      | 270.4      |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088502   | 0.088502   | 0.088502   |   0.0 |  0.03
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.28818    | 0.28818    | 0.28818    |   0.0 |  0.11
Other   |            | 0.01876    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5995.00 ave        5995 max        5995 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:      539280.0 ave      539280 max      539280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539280
Ave neighs/atom = 134.82000
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    -13175.94    -13175.94   -13307.218   -13307.218    253.96614    253.96614     67165.92     67165.92     120.2264     120.2264 
    5000   -13174.463   -13174.463   -13304.889   -13304.889    252.31835    252.31835    67168.131    67168.131    230.67129    230.67129 
Loop time of 269.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 74.974 hours/ns, 3.705 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.47     | 269.47     | 269.47     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099074   | 0.099074   | 0.099074   |   0.0 |  0.04
Output  | 6.7e-05    | 6.7e-05    | 6.7e-05    |   0.0 |  0.00
Modify  | 0.31808    | 0.31808    | 0.31808    |   0.0 |  0.12
Other   |            | 0.01851    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6042.00 ave        6042 max        6042 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:      539286.0 ave      539286 max      539286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539286
Ave neighs/atom = 134.82150
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 = 254.807028477257, Press = 249.422077682103
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   -13174.463   -13174.463   -13304.889   -13304.889    252.31835    252.31835    67168.131    67168.131    230.67129    230.67129 
    6000   -13171.919   -13171.919   -13304.425   -13304.425    256.34283    256.34283    67295.121    67295.121   -1156.3744   -1156.3744 
Loop time of 264.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.386 hours/ns, 3.785 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.71     | 263.71     | 263.71     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12221    | 0.12221    | 0.12221    |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.30726    | 0.30726    | 0.30726    |   0.0 |  0.12
Other   |            | 0.04915    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5976.00 ave        5976 max        5976 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:      539184.0 ave      539184 max      539184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539184
Ave neighs/atom = 134.79600
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 = 252.748104131893, Press = 22.0991203498423
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   -13171.919   -13171.919   -13304.425   -13304.425    256.34283    256.34283    67295.121    67295.121   -1156.3744   -1156.3744 
    7000   -13175.972   -13175.972   -13304.809   -13304.809    249.24485    249.24485    67225.233    67225.233   -491.66508   -491.66508 
Loop time of 258.986 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.941 hours/ns, 3.861 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.57     | 258.57     | 258.57     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098365   | 0.098365   | 0.098365   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.22497    | 0.22497    | 0.22497    |   0.0 |  0.09
Other   |            | 0.09506    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5967.00 ave        5967 max        5967 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:      538862.0 ave      538862 max      538862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538862
Ave neighs/atom = 134.71550
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 = 253.078730230009, Press = -12.9996154313633
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   -13175.972   -13175.972   -13304.809   -13304.809    249.24485    249.24485    67225.233    67225.233   -491.66508   -491.66508 
    8000   -13171.558   -13171.558   -13302.198   -13302.198    252.73238    252.73238    67123.274    67123.274    919.07714    919.07714 
Loop time of 257.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.617 hours/ns, 3.879 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.45     | 257.45     | 257.45     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099241   | 0.099241   | 0.099241   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.25875    | 0.25875    | 0.25875    |   0.0 |  0.10
Other   |            | 0.019      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5973.00 ave        5973 max        5973 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 = 253.08921446033, Press = 1.4864491967936
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   -13171.558   -13171.558   -13302.198   -13302.198    252.73238    252.73238    67123.274    67123.274    919.07714    919.07714 
    9000   -13172.873   -13172.873   -13304.654   -13304.654    254.93957    254.93957    67182.792    67182.792    129.19939    129.19939 
Loop time of 255.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.081 hours/ns, 3.908 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.52     | 255.52     | 255.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082404   | 0.082404   | 0.082404   |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26946    | 0.26946    | 0.26946    |   0.0 |  0.11
Other   |            | 0.01834    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5996.00 ave        5996 max        5996 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:      539246.0 ave      539246 max      539246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539246
Ave neighs/atom = 134.81150
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 = 253.19411101473, Press = 6.99769463418675
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   -13172.873   -13172.873   -13304.654   -13304.654    254.93957    254.93957    67182.792    67182.792    129.19939    129.19939 
   10000   -13173.704   -13173.704    -13303.68    -13303.68    251.44882    251.44882    67210.722    67210.722   -209.62251   -209.62251 
Loop time of 239.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.361 ns/day, 66.411 hours/ns, 4.183 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.68     | 238.68     | 238.68     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05913    | 0.05913    | 0.05913    |   0.0 |  0.02
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.32086    | 0.32086    | 0.32086    |   0.0 |  0.13
Other   |            | 0.01872    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5989.00 ave        5989 max        5989 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:      539222.0 ave      539222 max      539222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539222
Ave neighs/atom = 134.80550
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 = 253.215608728596, Press = 2.80002946442055
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   -13173.704   -13173.704    -13303.68    -13303.68    251.44882    251.44882    67210.722    67210.722   -209.62251   -209.62251 
   11000   -13175.591   -13175.591   -13305.858   -13305.858    252.00937    252.00937     67186.32     67186.32   -29.597179   -29.597179 
Loop time of 206.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.317 hours/ns, 4.846 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.92     | 205.92     | 205.92     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058678   | 0.058678   | 0.058678   |   0.0 |  0.03
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.34525    | 0.34525    | 0.34525    |   0.0 |  0.17
Other   |            | 0.01901    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6045.00 ave        6045 max        6045 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:      539192.0 ave      539192 max      539192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539192
Ave neighs/atom = 134.79800
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67190.6030907157

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0