# 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 4.044650822877884*${_u_distance}
variable latticeconst_converted equal 4.044650822877884*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465082287788
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_ShimKoKim_2013_AlVH__MO_344724145339_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 66167.2528701086    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2528701086*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2528701086 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 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    66167.253    66167.253    2112.3489    2112.3489 
    1000   -13165.003   -13165.003   -13304.861   -13304.861    270.56639    270.56639     67229.44     67229.44   -248.95608   -248.95608 
Loop time of 101.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.847 ns/day, 28.324 hours/ns, 9.807 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.69     | 101.69     | 101.69     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039508   | 0.039508   | 0.039508   |   0.0 |  0.04
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.2129     | 0.2129     | 0.2129     |   0.0 |  0.21
Other   |            | 0.02229    |            |       |  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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -248.95608   -248.95608 
    2000    -13178.94    -13178.94    -13304.54    -13304.54     242.9808     242.9808    67203.139    67203.139   -180.66836   -180.66836 
Loop time of 106.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.472 hours/ns, 9.425 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    | 105.83     | 105.83     | 105.83     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038859   | 0.038859   | 0.038859   |   0.0 |  0.04
Output  | 8.22e-05   | 8.22e-05   | 8.22e-05   |   0.0 |  0.00
Modify  | 0.2117     | 0.2117     | 0.2117     |   0.0 |  0.20
Other   |            | 0.02016    |            |       |  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:      323346.0 ave      323346 max      323346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323346
Ave neighs/atom = 80.836500
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) = 4.610 | 4.610 | 4.610 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     242.9808     242.9808    67203.139    67203.139   -180.66836   -180.66836 
    3000   -13170.651   -13170.651   -13301.179   -13301.179     252.5163     252.5163    67202.708    67202.708    22.707761    22.707761 
Loop time of 105.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.411 hours/ns, 9.445 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    | 105.65     | 105.65     | 105.65     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03916    | 0.03916    | 0.03916    |   0.0 |  0.04
Output  | 5.78e-05   | 5.78e-05   | 5.78e-05   |   0.0 |  0.00
Modify  | 0.16529    | 0.16529    | 0.16529    |   0.0 |  0.16
Other   |            | 0.01994    |            |       |  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:      323516.0 ave      323516 max      323516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323516
Ave neighs/atom = 80.879000
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) = 4.610 | 4.610 | 4.610 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     252.5163     252.5163    67202.708    67202.708    22.707761    22.707761 
    4000    -13175.94    -13175.94   -13307.218   -13307.218    253.96614    253.96614     67165.92     67165.92    120.22717    120.22717 
Loop time of 105.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.439 hours/ns, 9.436 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    | 105.72     | 105.72     | 105.72     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079396   | 0.079396   | 0.079396   |   0.0 |  0.07
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.16049    | 0.16049    | 0.16049    |   0.0 |  0.15
Other   |            | 0.0198     |            |       |  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:      323516.0 ave      323516 max      323516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323516
Ave neighs/atom = 80.879000
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) = 4.610 | 4.610 | 4.610 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    120.22717    120.22717 
    5000   -13174.463   -13174.463   -13304.889   -13304.889    252.31835    252.31835    67168.131    67168.131    230.67095    230.67095 
Loop time of 104.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.827 ns/day, 29.038 hours/ns, 9.566 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.25     | 104.25     | 104.25     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038732   | 0.038732   | 0.038732   |   0.0 |  0.04
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.22216    | 0.22216    | 0.22216    |   0.0 |  0.21
Other   |            | 0.02076    |            |       |  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:      323560.0 ave      323560 max      323560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323560
Ave neighs/atom = 80.890000
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 = 254.807029344515, Press = 249.422496424906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    230.67095    230.67095 
    6000   -13171.919   -13171.919   -13304.425   -13304.425    256.34283    256.34283    67295.121    67295.121   -1156.3755   -1156.3755 
Loop time of 107.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 29.992 hours/ns, 9.262 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    | 107.65     | 107.65     | 107.65     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05983    | 0.05983    | 0.05983    |   0.0 |  0.06
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.2382     | 0.2382     | 0.2382     |   0.0 |  0.22
Other   |            | 0.0198     |            |       |  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:      323626.0 ave      323626 max      323626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323626
Ave neighs/atom = 80.906500
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 = 252.748104021979, Press = 22.099115805282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -1156.3755   -1156.3755 
    7000   -13175.972   -13175.972   -13304.809   -13304.809    249.24484    249.24484    67225.233    67225.233   -491.66312   -491.66312 
Loop time of 108.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.259 hours/ns, 9.180 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.63     | 108.63     | 108.63     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058973   | 0.058973   | 0.058973   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.22694    | 0.22694    | 0.22694    |   0.0 |  0.21
Other   |            | 0.02001    |            |       |  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:      323120.0 ave      323120 max      323120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323120
Ave neighs/atom = 80.780000
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 = 253.078730226777, Press = -12.9995994067672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    249.24484    249.24484    67225.233    67225.233   -491.66312   -491.66312 
    8000   -13171.558   -13171.558   -13302.198   -13302.198    252.73236    252.73236    67123.274    67123.274    919.07695    919.07695 
Loop time of 109.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.418 hours/ns, 9.132 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.16     | 109.16     | 109.16     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080062   | 0.080062   | 0.080062   |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.2472     | 0.2472     | 0.2472     |   0.0 |  0.23
Other   |            | 0.02028    |            |       |  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:      323442.0 ave      323442 max      323442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323442
Ave neighs/atom = 80.860500
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 = 253.089213669882, Press = 1.48647688258133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    252.73236    252.73236    67123.274    67123.274    919.07695    919.07695 
    9000   -13172.873   -13172.873   -13304.654   -13304.654    254.93958    254.93958    67182.792    67182.792    129.19773    129.19773 
Loop time of 111.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.862 hours/ns, 9.001 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.8      | 110.8      | 110.8      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038892   | 0.038892   | 0.038892   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.24956    | 0.24956    | 0.24956    |   0.0 |  0.22
Other   |            | 0.02001    |            |       |  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:      323632.0 ave      323632 max      323632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323632
Ave neighs/atom = 80.908000
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 = 253.194110757499, Press = 6.99770522937647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    254.93958    254.93958    67182.792    67182.792    129.19773    129.19773 
   10000   -13173.704   -13173.704    -13303.68    -13303.68    251.44882    251.44882    67210.722    67210.722   -209.62246   -209.62246 
Loop time of 106.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.696 hours/ns, 9.354 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.59     | 106.59     | 106.59     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039278   | 0.039278   | 0.039278   |   0.0 |  0.04
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.2412     | 0.2412     | 0.2412     |   0.0 |  0.23
Other   |            | 0.03988    |            |       |  0.04

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:      323462.0 ave      323462 max      323462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323462
Ave neighs/atom = 80.865500
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 = 253.215609562854, Press = 2.80003490258192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -209.62246   -209.62246 
   11000   -13175.591   -13175.591   -13305.858   -13305.858    252.00947    252.00947    67186.321    67186.321    -29.59991    -29.59991 
Loop time of 105.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.330 hours/ns, 9.471 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    | 105.3      | 105.3      | 105.3      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039182   | 0.039182   | 0.039182   |   0.0 |  0.04
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.22723    | 0.22723    | 0.22723    |   0.0 |  0.22
Other   |            | 0.01993    |            |       |  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:      323150.0 ave      323150 max      323150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323150
Ave neighs/atom = 80.787500
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
67190.6031041247

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0