# 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 3.9173715263605122*${_u_distance}
variable latticeconst_converted equal 3.9173715263605122*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737152636051
Lattice spacing in x,y,z = 3.9173715 3.9173715 3.9173715
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 (39.173715 39.173715 39.173715)
  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 195.078*${_u_mass}
variable mass_converted equal 195.078*1

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


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.198698193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.198698193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.198698193 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22938.806   -22938.806       -23080       -23080       273.15       273.15    60115.199    60115.199    2508.7109    2508.7109 
    1000   -22789.496   -22789.496   -22940.184   -22940.184    291.51711    291.51711    60599.473    60599.473    489.84391    489.84391 
Loop time of 157.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.548 ns/day, 43.796 hours/ns, 6.343 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.24     | 157.24     | 157.24     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13107    | 0.13107    | 0.13107    |   0.0 |  0.08
Output  | 5.49e-05   | 5.49e-05   | 5.49e-05   |   0.0 |  0.00
Modify  | 0.25469    | 0.25469    | 0.25469    |   0.0 |  0.16
Other   |            | 0.04238    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22789.496   -22789.496   -22940.184   -22940.184    291.51711    291.51711    60599.473    60599.473    489.84391    489.84391 
    2000   -22797.661   -22797.661   -22943.729   -22943.729    282.57906    282.57906    60617.878    60617.878   -1031.1647   -1031.1647 
Loop time of 160.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.537 ns/day, 44.702 hours/ns, 6.214 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.46     | 160.46     | 160.46     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14115    | 0.14115    | 0.14115    |   0.0 |  0.09
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.28285    | 0.28285    | 0.28285    |   0.0 |  0.18
Other   |            | 0.03997    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8179.00 ave        8179 max        8179 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:      559068.0 ave      559068 max      559068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559068
Ave neighs/atom = 139.76700
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22797.661   -22797.661   -22943.729   -22943.729    282.57906    282.57906    60617.878    60617.878   -1031.1647   -1031.1647 
    3000   -22798.999   -22798.999   -22943.632   -22943.632    279.80238    279.80238    60631.018    60631.018   -1688.4924   -1688.4924 
Loop time of 163.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.422 hours/ns, 6.115 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.05     | 163.05     | 163.05     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12134    | 0.12134    | 0.12134    |   0.0 |  0.07
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.33207    | 0.33207    | 0.33207    |   0.0 |  0.20
Other   |            | 0.01984    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8184.00 ave        8184 max        8184 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:      559094.0 ave      559094 max      559094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559094
Ave neighs/atom = 139.77350
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22798.999   -22798.999   -22943.632   -22943.632    279.80238    279.80238    60631.018    60631.018   -1688.4924   -1688.4924 
    4000   -22794.726   -22794.726   -22942.034   -22942.034    284.97901    284.97901    60545.098    60545.098    2878.1302    2878.1302 
Loop time of 161.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.535 ns/day, 44.857 hours/ns, 6.192 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.99     | 160.99     | 160.99     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11672    | 0.11672    | 0.11672    |   0.0 |  0.07
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.33941    | 0.33941    | 0.33941    |   0.0 |  0.21
Other   |            | 0.03981    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8171.00 ave        8171 max        8171 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:      558994.0 ave      558994 max      558994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558994
Ave neighs/atom = 139.74850
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22794.726   -22794.726   -22942.034   -22942.034    284.97901    284.97901    60545.098    60545.098    2878.1302    2878.1302 
    5000   -22799.179   -22799.179   -22938.983   -22938.983      270.461      270.461    60605.748    60605.748    69.248754    69.248754 
Loop time of 163.506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.418 hours/ns, 6.116 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.05     | 163.05     | 163.05     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17797    | 0.17797    | 0.17797    |   0.0 |  0.11
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.26098    | 0.26098    | 0.26098    |   0.0 |  0.16
Other   |            | 0.02031    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8183.00 ave        8183 max        8183 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:      559202.0 ave      559202 max      559202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559202
Ave neighs/atom = 139.80050
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 = 275.94552130404, Press = 131.896667213895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22799.179   -22799.179   -22938.983   -22938.983      270.461      270.461    60605.748    60605.748    69.248754    69.248754 
    6000   -22798.385   -22798.385   -22940.749   -22940.749    275.41298    275.41298    60617.017    60617.017   -588.31345   -588.31345 
Loop time of 163.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.529 ns/day, 45.357 hours/ns, 6.124 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.67     | 162.67     | 162.67     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20907    | 0.20907    | 0.20907    |   0.0 |  0.13
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.30963    | 0.30963    | 0.30963    |   0.0 |  0.19
Other   |            | 0.1013     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8163.00 ave        8163 max        8163 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:      558924.0 ave      558924 max      558924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558924
Ave neighs/atom = 139.73100
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 = 273.53253813471, Press = 11.9033586709536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22798.385   -22798.385   -22940.749   -22940.749    275.41298    275.41298    60617.017    60617.017   -588.31345   -588.31345 
    7000     -22796.9     -22796.9   -22936.969   -22936.969    270.97172    270.97172    60582.704    60582.704    1460.3447    1460.3447 
Loop time of 166.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.184 hours/ns, 6.015 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    | 165.83     | 165.83     | 165.83     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051544   | 0.051544   | 0.051544   |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.36495    | 0.36495    | 0.36495    |   0.0 |  0.22
Other   |            | 0.01997    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8166.00 ave        8166 max        8166 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:      559048.0 ave      559048 max      559048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559048
Ave neighs/atom = 139.76200
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 = 273.027415005748, Press = 16.8218088064012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -22796.9     -22796.9   -22936.969   -22936.969    270.97172    270.97172    60582.704    60582.704    1460.3447    1460.3447 
    8000   -22797.826   -22797.826   -22937.808   -22937.808    270.80583    270.80583    60621.234    60621.234   -312.39972   -312.39972 
Loop time of 164.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.600 hours/ns, 6.092 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    | 163.68     | 163.68     | 163.68     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10349    | 0.10349    | 0.10349    |   0.0 |  0.06
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.30961    | 0.30961    | 0.30961    |   0.0 |  0.19
Other   |            | 0.06515    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8169.00 ave        8169 max        8169 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:      558964.0 ave      558964 max      558964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558964
Ave neighs/atom = 139.74100
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 = 273.352302913429, Press = -0.0165300348229901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22797.826   -22797.826   -22937.808   -22937.808    270.80583    270.80583    60621.234    60621.234   -312.39972   -312.39972 
    9000   -22801.061   -22801.061   -22941.336   -22941.336    271.37238    271.37238    60609.338    60609.338    -316.3414    -316.3414 
Loop time of 156.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.551 ns/day, 43.568 hours/ns, 6.376 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    | 156.34     | 156.34     | 156.34     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10656    | 0.10656    | 0.10656    |   0.0 |  0.07
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.37967    | 0.37967    | 0.37967    |   0.0 |  0.24
Other   |            | 0.01986    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8178.00 ave        8178 max        8178 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:      559004.0 ave      559004 max      559004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559004
Ave neighs/atom = 139.75100
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 = 272.989590186245, Press = 13.887242955616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22801.061   -22801.061   -22941.336   -22941.336    271.37238    271.37238    60609.338    60609.338    -316.3414    -316.3414 
   10000   -22795.712   -22795.712   -22935.439   -22935.439    270.30977    270.30977    60664.137    60664.137    -2085.703    -2085.703 
Loop time of 159.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.541 ns/day, 44.325 hours/ns, 6.267 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.14     | 159.14     | 159.14     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062255   | 0.062255   | 0.062255   |   0.0 |  0.04
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27316    | 0.27316    | 0.27316    |   0.0 |  0.17
Other   |            | 0.08998    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8184.00 ave        8184 max        8184 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:      559044.0 ave      559044 max      559044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559044
Ave neighs/atom = 139.76100
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 = 272.998511031885, Press = 2.08846264699668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22795.712   -22795.712   -22935.439   -22935.439    270.30977    270.30977    60664.137    60664.137    -2085.703    -2085.703 
   11000   -22804.195   -22804.195   -22943.267   -22943.267     269.0434     269.0434    60605.469    60605.469   -380.72293   -380.72293 
Loop time of 158.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.544 ns/day, 44.135 hours/ns, 6.294 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.37     | 158.37     | 158.37     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11155    | 0.11155    | 0.11155    |   0.0 |  0.07
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.38474    | 0.38474    | 0.38474    |   0.0 |  0.24
Other   |            | 0.01986    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8165.00 ave        8165 max        8165 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:      558912.0 ave      558912 max      558912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558912
Ave neighs/atom = 139.72800
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.802919438049, Press = -1.617442607188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22804.195   -22804.195   -22943.267   -22943.267     269.0434     269.0434    60605.469    60605.469   -380.72293   -380.72293 
   12000   -22799.912   -22799.912   -22938.616   -22938.616    268.33234    268.33234    60580.534    60580.534    1426.9363    1426.9363 
Loop time of 156.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.412 hours/ns, 6.399 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    | 155.76     | 155.76     | 155.76     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14171    | 0.14171    | 0.14171    |   0.0 |  0.09
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.28246    | 0.28246    | 0.28246    |   0.0 |  0.18
Other   |            | 0.09998    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8172.00 ave        8172 max        8172 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:      558998.0 ave      558998 max      558998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558998
Ave neighs/atom = 139.74950
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 = 272.812899943807, Press = -0.386427047733614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22799.912   -22799.912   -22938.616   -22938.616    268.33234    268.33234    60580.534    60580.534    1426.9363    1426.9363 
   13000   -22799.088   -22799.088   -22941.514   -22941.514    275.53394    275.53394     60590.72     60590.72    567.64017    567.64017 
Loop time of 156.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.383 hours/ns, 6.403 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.73     | 155.73     | 155.73     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11122    | 0.11122    | 0.11122    |   0.0 |  0.07
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.31767    | 0.31767    | 0.31767    |   0.0 |  0.20
Other   |            | 0.01973    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8177.00 ave        8177 max        8177 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:      559030.0 ave      559030 max      559030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559030
Ave neighs/atom = 139.75750
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 = 272.86249808937, Press = -0.266659204116808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22799.088   -22799.088   -22941.514   -22941.514    275.53394    275.53394     60590.72     60590.72    567.64017    567.64017 
   14000   -22794.902   -22794.902   -22939.351   -22939.351    279.44728    279.44728     60567.58     60567.58    2050.5218    2050.5218 
Loop time of 151.505 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.085 hours/ns, 6.600 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.07     | 151.07     | 151.07     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06717    | 0.06717    | 0.06717    |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.24422    | 0.24422    | 0.24422    |   0.0 |  0.16
Other   |            | 0.1269     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8167.00 ave        8167 max        8167 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:      559012.0 ave      559012 max      559012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559012
Ave neighs/atom = 139.75300
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 = 273.109028403742, Press = 2.6415139424402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22794.902   -22794.902   -22939.351   -22939.351    279.44728    279.44728     60567.58     60567.58    2050.5218    2050.5218 
   15000   -22798.592   -22798.592   -22939.599   -22939.599    272.78683    272.78683     60612.56     60612.56   -155.61351   -155.61351 
Loop time of 147.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.008 hours/ns, 6.774 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.16     | 147.16     | 147.16     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1409     | 0.1409     | 0.1409     |   0.0 |  0.10
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.31258    | 0.31258    | 0.31258    |   0.0 |  0.21
Other   |            | 0.01975    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8176.00 ave        8176 max        8176 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:      559158.0 ave      559158 max      559158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559158
Ave neighs/atom = 139.78950
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 = 273.086060443445, Press = 4.19630477276611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22798.592   -22798.592   -22939.599   -22939.599    272.78683    272.78683     60612.56     60612.56   -155.61351   -155.61351 
   16000   -22798.422   -22798.422   -22939.047   -22939.047    272.04825    272.04825     60632.07     60632.07   -1114.7535   -1114.7535 
Loop time of 139.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.823 hours/ns, 7.155 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.29     | 139.29     | 139.29     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090848   | 0.090848   | 0.090848   |   0.0 |  0.07
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.36408    | 0.36408    | 0.36408    |   0.0 |  0.26
Other   |            | 0.01971    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8168.00 ave        8168 max        8168 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:      559016.0 ave      559016 max      559016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559016
Ave neighs/atom = 139.75400
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 = 273.058571564971, Press = 1.47833578735038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22798.422   -22798.422   -22939.047   -22939.047    272.04825    272.04825     60632.07     60632.07   -1114.7535   -1114.7535 
   17000   -22795.591   -22795.591   -22939.715   -22939.715    278.81697    278.81697    60656.376    60656.376   -2271.1829   -2271.1829 
Loop time of 127.718 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.477 hours/ns, 7.830 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.34     | 127.34     | 127.34     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070534   | 0.070534   | 0.070534   |   0.0 |  0.06
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28824    | 0.28824    | 0.28824    |   0.0 |  0.23
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:        8187.00 ave        8187 max        8187 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:      558976.0 ave      558976 max      558976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558976
Ave neighs/atom = 139.74400
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 = 273.042818126681, Press = -0.452777679099216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22795.591   -22795.591   -22939.715   -22939.715    278.81697    278.81697    60656.376    60656.376   -2271.1829   -2271.1829 
   18000   -22800.898   -22800.898   -22939.275   -22939.275    267.69867    267.69867    60589.243    60589.243    827.21791    827.21791 
Loop time of 119.592 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.220 hours/ns, 8.362 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.25     | 119.25     | 119.25     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11033    | 0.11033    | 0.11033    |   0.0 |  0.09
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.20175    | 0.20175    | 0.20175    |   0.0 |  0.17
Other   |            | 0.02576    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8180.00 ave        8180 max        8180 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:      558928.0 ave      558928 max      558928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558928
Ave neighs/atom = 139.73200
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
60608.5965454449

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0