# 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 4.935544818639755*${_u_distance}
variable latticeconst_converted equal 4.935544818639755*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93554481863976
Lattice spacing in x,y,z = 4.93554 4.93554 4.93554
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0010798 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004
pair_coeff * * Pb 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 120227.910676901    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120227.910676901*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120227.910676901 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 = 14.1002
  ghost atom cutoff = 14.1002
  binsize = 7.0501, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.1002
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -7999.246    -7999.246   -8140.4403   -8140.4403       273.15       273.15    120227.91    120227.91     1254.371     1254.371 
    1000   -7840.6942   -7840.6942   -7982.5629   -7982.5629    274.45461    274.45461    121900.93    121900.93    738.32562    738.32562 
Loop time of 58.6476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.473 ns/day, 16.291 hours/ns, 17.051 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.172     | 58.172     | 58.172     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16712    | 0.16712    | 0.16712    |   0.0 |  0.28
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.2615     | 0.2615     | 0.2615     |   0.0 |  0.45
Other   |            | 0.04676    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7840.6942   -7840.6942   -7982.5629   -7982.5629    274.45461    274.45461    121900.93    121900.93    738.32562    738.32562 
    2000   -7865.8309   -7865.8309   -8000.5714   -8000.5714     260.6647     260.6647     121831.1     121831.1    292.22095    292.22095 
Loop time of 73.7396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.483 hours/ns, 13.561 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.155     | 73.155     | 73.155     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13481    | 0.13481    | 0.13481    |   0.0 |  0.18
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.35136    | 0.35136    | 0.35136    |   0.0 |  0.48
Other   |            | 0.09799    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50671e+06 ave 1.50671e+06 max 1.50671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506712
Ave neighs/atom = 376.678
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7865.8309   -7865.8309   -8000.5714   -8000.5714     260.6647     260.6647     121831.1     121831.1    292.22095    292.22095 
    3000   -7850.3323   -7850.3323   -7996.0154   -7996.0154    281.83384    281.83384    122004.67    122004.67   -42.984027   -42.984027 
Loop time of 58.8044 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.469 ns/day, 16.335 hours/ns, 17.006 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.386     | 58.386     | 58.386     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098108   | 0.098108   | 0.098108   |   0.0 |  0.17
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.29073    | 0.29073    | 0.29073    |   0.0 |  0.49
Other   |            | 0.02905    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50727e+06 ave 1.50727e+06 max 1.50727e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507272
Ave neighs/atom = 376.818
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7850.3323   -7850.3323   -7996.0154   -7996.0154    281.83384    281.83384    122004.67    122004.67   -42.984027   -42.984027 
    4000   -7855.1807   -7855.1807   -7994.9491   -7994.9491    270.39147    270.39147    122029.56    122029.56   -125.64149   -125.64149 
Loop time of 66.2591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.304 ns/day, 18.405 hours/ns, 15.092 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.755     | 65.755     | 65.755     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14586    | 0.14586    | 0.14586    |   0.0 |  0.22
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.32671    | 0.32671    | 0.32671    |   0.0 |  0.49
Other   |            | 0.03156    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50614e+06 ave 1.50614e+06 max 1.50614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506136
Ave neighs/atom = 376.534
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7855.1807   -7855.1807   -7994.9491   -7994.9491    270.39147    270.39147    122029.56    122029.56   -125.64149   -125.64149 
    5000   -7852.5664   -7852.5664   -7997.0384   -7997.0384    279.49099    279.49099    122061.55    122061.55   -271.86542   -271.86542 
Loop time of 55.7246 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.550 ns/day, 15.479 hours/ns, 17.945 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.289     | 55.289     | 55.289     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13045    | 0.13045    | 0.13045    |   0.0 |  0.23
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.2756     | 0.2756     | 0.2756     |   0.0 |  0.49
Other   |            | 0.0291     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50629e+06 ave 1.50629e+06 max 1.50629e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506286
Ave neighs/atom = 376.572
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 = 276.474458423363, Press = 31.0366328777238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7852.5664   -7852.5664   -7997.0384   -7997.0384    279.49099    279.49099    122061.55    122061.55   -271.86542   -271.86542 
    6000   -7858.1807   -7858.1807   -7996.1709   -7996.1709    266.95147    266.95147    121989.99    121989.99   -75.437008   -75.437008 
Loop time of 65.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.285 hours/ns, 15.191 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.322     | 65.322     | 65.322     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15921    | 0.15921    | 0.15921    |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.29708    | 0.29708    | 0.29708    |   0.0 |  0.45
Other   |            | 0.0484     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50603e+06 ave 1.50603e+06 max 1.50603e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506034
Ave neighs/atom = 376.509
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 = 272.855333550961, Press = 10.1062272504149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7858.1807   -7858.1807   -7996.1709   -7996.1709    266.95147    266.95147    121989.99    121989.99   -75.437008   -75.437008 
    7000   -7858.3582   -7858.3582   -7996.1959   -7996.1959    266.65647    266.65647     122084.7     122084.7   -399.17095   -399.17095 
Loop time of 56.9731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.517 ns/day, 15.826 hours/ns, 17.552 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.517     | 56.517     | 56.517     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10446    | 0.10446    | 0.10446    |   0.0 |  0.18
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.32311    | 0.32311    | 0.32311    |   0.0 |  0.57
Other   |            | 0.02886    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506332
Ave neighs/atom = 376.583
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 = 273.351786192095, Press = 1.31880684519697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7858.3582   -7858.3582   -7996.1959   -7996.1959    266.65647    266.65647     122084.7     122084.7   -399.17095   -399.17095 
    8000   -7854.5275   -7854.5275   -7996.6801   -7996.6801    275.00388    275.00388    122102.75    122102.75   -421.97413   -421.97413 
Loop time of 75.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.058 hours/ns, 13.191 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.246     | 75.246     | 75.246     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1455     | 0.1455     | 0.1455     |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35611    | 0.35611    | 0.35611    |   0.0 |  0.47
Other   |            | 0.06001    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50603e+06 ave 1.50603e+06 max 1.50603e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506030
Ave neighs/atom = 376.507
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 = 273.268667069492, Press = 5.01260921488024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7854.5275   -7854.5275   -7996.6801   -7996.6801    275.00388    275.00388    122102.75    122102.75   -421.97413   -421.97413 
    9000   -7851.9306   -7851.9306   -7993.0467   -7993.0467    272.99867    272.99867    122156.66    122156.66   -495.40318   -495.40318 
Loop time of 65.1803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.106 hours/ns, 15.342 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.587     | 64.587     | 64.587     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15853    | 0.15853    | 0.15853    |   0.0 |  0.24
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.39242    | 0.39242    | 0.39242    |   0.0 |  0.60
Other   |            | 0.04192    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50573e+06 ave 1.50573e+06 max 1.50573e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505726
Ave neighs/atom = 376.432
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 = 273.246671268202, Press = 1.25895080691364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7851.9306   -7851.9306   -7993.0467   -7993.0467    272.99867    272.99867    122156.66    122156.66   -495.40318   -495.40318 
   10000   -7851.2301   -7851.2301   -7993.6364   -7993.6364    275.49466    275.49466    122176.63    122176.63   -575.95083   -575.95083 
Loop time of 55.5404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.428 hours/ns, 18.005 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.088     | 55.088     | 55.088     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10775    | 0.10775    | 0.10775    |   0.0 |  0.19
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.29313    | 0.29313    | 0.29313    |   0.0 |  0.53
Other   |            | 0.05178    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.5052e+06 ave 1.5052e+06 max 1.5052e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505196
Ave neighs/atom = 376.299
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 = 273.398744689595, Press = 0.869855689150408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7851.2301   -7851.2301   -7993.6364   -7993.6364    275.49466    275.49466    122176.63    122176.63   -575.95083   -575.95083 
   11000   -7852.5968   -7852.5968   -7995.5025   -7995.5025    276.46077    276.46077     122241.5     122241.5   -846.63593   -846.63593 
Loop time of 64.8615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.017 hours/ns, 15.417 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.326     | 64.326     | 64.326     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13728    | 0.13728    | 0.13728    |   0.0 |  0.21
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.36945    | 0.36945    | 0.36945    |   0.0 |  0.57
Other   |            | 0.02919    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50533e+06 ave 1.50533e+06 max 1.50533e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505326
Ave neighs/atom = 376.332
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 = 273.38335152729, Press = 0.0307456208960075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7852.5968   -7852.5968   -7995.5025   -7995.5025    276.46077    276.46077     122241.5     122241.5   -846.63593   -846.63593 
   12000   -7855.7574   -7855.7574   -7994.5269   -7994.5269    268.45911    268.45911    122213.75    122213.75   -749.07534   -749.07534 
Loop time of 71.5693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.880 hours/ns, 13.972 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.985     | 70.985     | 70.985     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14951    | 0.14951    | 0.14951    |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.40574    | 0.40574    | 0.40574    |   0.0 |  0.57
Other   |            | 0.0292     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50504e+06 ave 1.50504e+06 max 1.50504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505040
Ave neighs/atom = 376.26
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 = 273.386038807154, Press = -0.377589358139537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7855.7574   -7855.7574   -7994.5269   -7994.5269    268.45911    268.45911    122213.75    122213.75   -749.07534   -749.07534 
   13000   -7852.1036   -7852.1036     -7994.46     -7994.46    275.39812    275.39812    122045.93    122045.93   -141.57748   -141.57748 
Loop time of 55.5287 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.425 hours/ns, 18.009 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.071     | 55.071     | 55.071     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11938    | 0.11938    | 0.11938    |   0.0 |  0.21
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29322    | 0.29322    | 0.29322    |   0.0 |  0.53
Other   |            | 0.04488    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50517e+06 ave 1.50517e+06 max 1.50517e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505170
Ave neighs/atom = 376.293
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 = 273.274898254583, Press = -0.448280830717868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7852.1036   -7852.1036     -7994.46     -7994.46    275.39812    275.39812    122045.93    122045.93   -141.57748   -141.57748 
   14000   -7859.6331   -7859.6331   -7998.1518   -7998.1518    267.97382    267.97382    122005.92    122005.92   -174.89028   -174.89028 
Loop time of 55.6965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.551 ns/day, 15.471 hours/ns, 17.954 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    | 55.3       | 55.3       | 55.3       |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099626   | 0.099626   | 0.099626   |   0.0 |  0.18
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26596    | 0.26596    | 0.26596    |   0.0 |  0.48
Other   |            | 0.03097    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50613e+06 ave 1.50613e+06 max 1.50613e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506126
Ave neighs/atom = 376.531
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 = 273.237005232431, Press = -0.860680070157739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7859.6331   -7859.6331   -7998.1518   -7998.1518    267.97382    267.97382    122005.92    122005.92   -174.89028   -174.89028 
   15000   -7853.9993   -7853.9993   -7994.2842   -7994.2842    271.39068    271.39068    121928.66    121928.66     237.0562     237.0562 
Loop time of 58.2145 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.484 ns/day, 16.171 hours/ns, 17.178 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.676     | 57.676     | 57.676     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13041    | 0.13041    | 0.13041    |   0.0 |  0.22
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37893    | 0.37893    | 0.37893    |   0.0 |  0.65
Other   |            | 0.02895    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.50654e+06 ave 1.50654e+06 max 1.50654e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506536
Ave neighs/atom = 376.634
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
121984.629627529

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0