# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 4.939586490392685*${_u_distance}
variable latticeconst_converted equal 4.939586490392685*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93958649039268
Lattice spacing in x,y,z = 4.93959 4.93959 4.93959
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473022 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Pb
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 120523.513164844    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120523.513164844*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120523.513164844 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 = 12.1546
  ghost atom cutoff = 12.1546
  binsize = 6.0773, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1546
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7926.3914   -7926.3914   -8067.5857   -8067.5857       273.15       273.15    120523.51    120523.51    1251.3072    1251.3072 
    1000   -7767.7503   -7767.7503   -7909.2901   -7909.2901    273.81847    273.81847     122184.3     122184.3    773.31068    773.31068 
Loop time of 43.9379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.205 hours/ns, 22.759 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.38      | 43.38      | 43.38      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15507    | 0.15507    | 0.15507    |   0.0 |  0.35
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.32152    | 0.32152    | 0.32152    |   0.0 |  0.73
Other   |            | 0.08138    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7767.7503   -7767.7503   -7909.2901   -7909.2901    273.81847    273.81847     122184.3     122184.3    773.31068    773.31068 
    2000   -7792.8729   -7792.8729    -7927.953    -7927.953    261.32176    261.32176    122145.67    122145.67    199.44031    199.44031 
Loop time of 42.8893 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.014 ns/day, 11.914 hours/ns, 23.316 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.381     | 42.381     | 42.381     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092595   | 0.092595   | 0.092595   |   0.0 |  0.22
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.375      | 0.375      | 0.375      |   0.0 |  0.87
Other   |            | 0.04094    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8231 ave 8231 max 8231 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:  943548 ave 943548 max 943548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943548
Ave neighs/atom = 235.887
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7792.8729   -7792.8729    -7927.953    -7927.953    261.32176    261.32176    122145.67    122145.67    199.44031    199.44031 
    3000   -7777.7715   -7777.7715   -7921.4579   -7921.4579    277.97107    277.97107    122258.75    122258.75    128.15803    128.15803 
Loop time of 42.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.011 ns/day, 11.934 hours/ns, 23.276 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.536     | 42.536     | 42.536     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1012     | 0.1012     | 0.1012     |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30487    | 0.30487    | 0.30487    |   0.0 |  0.71
Other   |            | 0.02085    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8201 ave 8201 max 8201 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:  943942 ave 943942 max 943942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943942
Ave neighs/atom = 235.986
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7777.7715   -7777.7715   -7921.4579   -7921.4579    277.97107    277.97107    122258.75    122258.75    128.15803    128.15803 
    4000    -7781.911    -7781.911   -7923.4344   -7923.4344    273.78647    273.78647    122339.79    122339.79   -228.19914   -228.19914 
Loop time of 42.8711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.015 ns/day, 11.909 hours/ns, 23.326 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.316     | 42.316     | 42.316     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3207     | 0.3207     | 0.3207     |   0.0 |  0.75
Other   |            | 0.1111     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8223 ave 8223 max 8223 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:  942812 ave 942812 max 942812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942812
Ave neighs/atom = 235.703
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) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -7781.911    -7781.911   -7923.4344   -7923.4344    273.78647    273.78647    122339.79    122339.79   -228.19914   -228.19914 
    5000    -7779.582    -7779.582   -7923.2076   -7923.2076    277.85345    277.85345    122331.33    122331.33   -171.61119   -171.61119 
Loop time of 43.8833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.190 hours/ns, 22.788 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.414     | 43.414     | 43.414     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092898   | 0.092898   | 0.092898   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33515    | 0.33515    | 0.33515    |   0.0 |  0.76
Other   |            | 0.04096    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 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:  941750 ave 941750 max 941750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941750
Ave neighs/atom = 235.438
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 = 275.9390217976, Press = 80.9373341995815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -7779.582    -7779.582   -7923.2076   -7923.2076    277.85345    277.85345    122331.33    122331.33   -171.61119   -171.61119 
    6000   -7785.4615   -7785.4615   -7923.6795   -7923.6795    267.39221    267.39221    122223.16    122223.16    112.25375    112.25375 
Loop time of 42.4756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.034 ns/day, 11.799 hours/ns, 23.543 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.962     | 41.962     | 41.962     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092934   | 0.092934   | 0.092934   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39936    | 0.39936    | 0.39936    |   0.0 |  0.94
Other   |            | 0.02076    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8223 ave 8223 max 8223 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:  942130 ave 942130 max 942130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942130
Ave neighs/atom = 235.532
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 = 273.026529924334, Press = 9.31974702726255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7785.4615   -7785.4615   -7923.6795   -7923.6795    267.39221    267.39221    122223.16    122223.16    112.25375    112.25375 
    7000   -7785.0251   -7785.0251   -7924.0334   -7924.0334    268.92085    268.92085     122311.2     122311.2   -196.69851   -196.69851 
Loop time of 41.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.083 ns/day, 11.523 hours/ns, 24.106 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.94      | 40.94      | 40.94      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12277    | 0.12277    | 0.12277    |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39995    | 0.39995    | 0.39995    |   0.0 |  0.96
Other   |            | 0.02107    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8200 ave 8200 max 8200 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:  943492 ave 943492 max 943492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943492
Ave neighs/atom = 235.873
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 = 273.43687285352, Press = 3.94772229256895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7785.0251   -7785.0251   -7924.0334   -7924.0334    268.92085    268.92085     122311.2     122311.2   -196.69851   -196.69851 
    8000   -7781.6331   -7781.6331   -7925.4349   -7925.4349    278.19433    278.19433    122217.99    122217.99    132.09997    132.09997 
Loop time of 40.1364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.153 ns/day, 11.149 hours/ns, 24.915 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.633     | 39.633     | 39.633     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053039   | 0.053039   | 0.053039   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38892    | 0.38892    | 0.38892    |   0.0 |  0.97
Other   |            | 0.06087    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8207 ave 8207 max 8207 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:  942362 ave 942362 max 942362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942362
Ave neighs/atom = 235.59
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 = 273.275962821003, Press = 5.19682008918956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7781.6331   -7781.6331   -7925.4349   -7925.4349    278.19433    278.19433    122217.99    122217.99    132.09997    132.09997 
    9000   -7780.0126   -7780.0126   -7921.5879   -7921.5879    273.88699    273.88699     122323.5     122323.5   -123.90451   -123.90451 
Loop time of 39.648 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.179 ns/day, 11.013 hours/ns, 25.222 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.138     | 39.138     | 39.138     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06885    | 0.06885    | 0.06885    |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37988    | 0.37988    | 0.37988    |   0.0 |  0.96
Other   |            | 0.0608     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8210 ave 8210 max 8210 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:  943180 ave 943180 max 943180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943180
Ave neighs/atom = 235.795
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 = 273.162037403362, Press = 3.33559634127957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7780.0126   -7780.0126   -7921.5879   -7921.5879    273.88699    273.88699     122323.5     122323.5   -123.90451   -123.90451 
   10000    -7779.023    -7779.023   -7919.7939   -7919.7939      272.331      272.331    122294.17    122294.17    28.544059    28.544059 
Loop time of 38.5875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.239 ns/day, 10.719 hours/ns, 25.915 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    | 38.134     | 38.134     | 38.134     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092987   | 0.092987   | 0.092987   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27962    | 0.27962    | 0.27962    |   0.0 |  0.72
Other   |            | 0.0809     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8203 ave 8203 max 8203 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:  942364 ave 942364 max 942364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942364
Ave neighs/atom = 235.591
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 = 273.107082475111, Press = 3.49088567718774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7779.023    -7779.023   -7919.7939   -7919.7939      272.331      272.331    122294.17    122294.17    28.544059    28.544059 
   11000   -7781.9411   -7781.9411   -7922.4734   -7922.4734    271.86917    271.86917    122345.12    122345.12   -224.30991   -224.30991 
Loop time of 36.7636 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.212 hours/ns, 27.201 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.271     | 36.271     | 36.271     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13249    | 0.13249    | 0.13249    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31974    | 0.31974    | 0.31974    |   0.0 |  0.87
Other   |            | 0.04084    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8203 ave 8203 max 8203 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:  942470 ave 942470 max 942470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942470
Ave neighs/atom = 235.618
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 = 273.118570906089, Press = 3.32362469545454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7781.9411   -7781.9411   -7922.4734   -7922.4734    271.86917    271.86917    122345.12    122345.12   -224.30991   -224.30991 
   12000   -7778.5584   -7778.5584   -7919.3141   -7919.3141    272.30158    272.30158     122378.8     122378.8   -224.66334   -224.66334 
Loop time of 36.9727 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.337 ns/day, 10.270 hours/ns, 27.047 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    | 36.557     | 36.557     | 36.557     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053326   | 0.053326   | 0.053326   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30094    | 0.30094    | 0.30094    |   0.0 |  0.81
Other   |            | 0.06131    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8208 ave 8208 max 8208 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:  942090 ave 942090 max 942090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942090
Ave neighs/atom = 235.523
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 = 273.174165327511, Press = 2.12239286790221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7778.5584   -7778.5584   -7919.3141   -7919.3141    272.30158    272.30158     122378.8     122378.8   -224.66334   -224.66334 
   13000   -7783.0332   -7783.0332   -7926.7443   -7926.7443    278.01895    278.01895    122376.24    122376.24   -436.36709   -436.36709 
Loop time of 31.5169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.741 ns/day, 8.755 hours/ns, 31.729 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.121     | 31.121     | 31.121     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11317    | 0.11317    | 0.11317    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24092    | 0.24092    | 0.24092    |   0.0 |  0.76
Other   |            | 0.04145    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8200 ave 8200 max 8200 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:  941742 ave 941742 max 941742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941742
Ave neighs/atom = 235.435
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 = 273.39720584678, Press = 1.19378161424684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7783.0332   -7783.0332   -7926.7443   -7926.7443    278.01895    278.01895    122376.24    122376.24   -436.36709   -436.36709 
   14000   -7780.8608   -7780.8608   -7922.8906   -7922.8906    274.76636    274.76636    122619.16    122619.16   -1163.1723   -1163.1723 
Loop time of 34.0166 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.540 ns/day, 9.449 hours/ns, 29.397 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.481     | 33.481     | 33.481     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07317    | 0.07317    | 0.07317    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44117    | 0.44117    | 0.44117    |   0.0 |  1.30
Other   |            | 0.02109    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8204 ave 8204 max 8204 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:  941944 ave 941944 max 941944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941944
Ave neighs/atom = 235.486
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 = 273.374732380017, Press = 1.5014204532811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7780.8608   -7780.8608   -7922.8906   -7922.8906    274.76636    274.76636    122619.16    122619.16   -1163.1723   -1163.1723 
   15000   -7781.5775   -7781.5775   -7923.8018   -7923.8018    275.14246    275.14246    122374.51    122374.51   -355.10687   -355.10687 
Loop time of 32.9773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.620 ns/day, 9.160 hours/ns, 30.324 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.463     | 32.463     | 32.463     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17383    | 0.17383    | 0.17383    |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29993    | 0.29993    | 0.29993    |   0.0 |  0.91
Other   |            | 0.04093    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8200 ave 8200 max 8200 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:  939382 ave 939382 max 939382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939382
Ave neighs/atom = 234.845
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 = 273.244380743915, Press = -0.374362056342824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7781.5775   -7781.5775   -7923.8018   -7923.8018    275.14246    275.14246    122374.51    122374.51   -355.10687   -355.10687 
   16000   -7783.1106   -7783.1106   -7922.5516   -7922.5516    269.75808    269.75808    122316.48    122316.48   -144.19392   -144.19392 
Loop time of 31.5165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.741 ns/day, 8.755 hours/ns, 31.729 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.184     | 31.184     | 31.184     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053054   | 0.053054   | 0.053054   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23795    | 0.23795    | 0.23795    |   0.0 |  0.76
Other   |            | 0.04102    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8203 ave 8203 max 8203 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:  941790 ave 941790 max 941790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941790
Ave neighs/atom = 235.447
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
122276.480353887

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0