# 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 4.949355554580694*${_u_distance}
variable latticeconst_converted equal 4.949355554580694*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935555458069
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205069 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 EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005
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 121240.009595424    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.009595424*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.009595424 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 = 9.82562
  ghost atom cutoff = 9.82562
  binsize = 4.91281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.82562
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7938.7979   -7938.7979   -8079.9922   -8079.9922       273.15       273.15    121240.01    121240.01    1244.8143    1244.8143 
    1000   -7766.4433   -7766.4433   -7918.0857   -7918.0857    293.36247    293.36247    124986.33    124986.33    414.22911    414.22911 
Loop time of 24.3808 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.544 ns/day, 6.772 hours/ns, 41.016 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    | 23.805     | 23.805     | 23.805     |   0.0 | 97.64
Neigh   | 0.12085    | 0.12085    | 0.12085    |   0.0 |  0.50
Comm    | 0.084024   | 0.084024   | 0.084024   |   0.0 |  0.34
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33042    | 0.33042    | 0.33042    |   0.0 |  1.36
Other   |            | 0.04035    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6242 ave 6242 max 6242 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:  536680 ave 536680 max 536680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536680
Ave neighs/atom = 134.17
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7766.4433   -7766.4433   -7918.0857   -7918.0857    293.36247    293.36247    124986.33    124986.33    414.22911    414.22911 
    2000   -7779.6232   -7779.6232   -7924.5462   -7924.5462    280.36331    280.36331    124883.97    124883.97    184.14627    184.14627 
Loop time of 22.7343 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.800 ns/day, 6.315 hours/ns, 43.986 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.162     | 22.162     | 22.162     |   0.0 | 97.48
Neigh   | 0.1056     | 0.1056     | 0.1056     |   0.0 |  0.46
Comm    | 0.045367   | 0.045367   | 0.045367   |   0.0 |  0.20
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.40137    | 0.40137    | 0.40137    |   0.0 |  1.77
Other   |            | 0.02014    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6222 ave 6222 max 6222 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:  537378 ave 537378 max 537378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537378
Ave neighs/atom = 134.345
Neighbor list builds = 4
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7779.6232   -7779.6232   -7924.5462   -7924.5462    280.36331    280.36331    124883.97    124883.97    184.14627    184.14627 
    3000   -7782.0418   -7782.0418   -7921.7398   -7921.7398     270.2552     270.2552     125042.1     125042.1   -130.16496   -130.16496 
Loop time of 20.5204 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.210 ns/day, 5.700 hours/ns, 48.732 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.17      | 20.17      | 20.17      |   0.0 | 98.29
Neigh   | 0.066257   | 0.066257   | 0.066257   |   0.0 |  0.32
Comm    | 0.1047     | 0.1047     | 0.1047     |   0.0 |  0.51
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.15868    | 0.15868    | 0.15868    |   0.0 |  0.77
Other   |            | 0.02028    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6246 ave 6246 max 6246 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:  537156 ave 537156 max 537156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537156
Ave neighs/atom = 134.289
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7782.0418   -7782.0418   -7921.7398   -7921.7398     270.2552     270.2552     125042.1     125042.1   -130.16496   -130.16496 
    4000    -7786.732    -7786.732   -7926.4609   -7926.4609    270.31509    270.31509    124921.12    124921.12   -95.683867   -95.683867 
Loop time of 21.8818 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.948 ns/day, 6.078 hours/ns, 45.700 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    | 21.448     | 21.448     | 21.448     |   0.0 | 98.02
Neigh   | 0.048028   | 0.048028   | 0.048028   |   0.0 |  0.22
Comm    | 0.12496    | 0.12496    | 0.12496    |   0.0 |  0.57
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.22052    | 0.22052    | 0.22052    |   0.0 |  1.01
Other   |            | 0.04042    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6242 ave 6242 max 6242 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:  537372 ave 537372 max 537372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537372
Ave neighs/atom = 134.343
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -7786.732    -7786.732   -7926.4609   -7926.4609    270.31509    270.31509    124921.12    124921.12   -95.683867   -95.683867 
    5000   -7791.0407   -7791.0407   -7930.1832   -7930.1832    269.18062    269.18062    124832.27    124832.27   -65.526845   -65.526845 
Loop time of 18.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.614 ns/day, 5.202 hours/ns, 53.399 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.2       | 18.2       | 18.2       |   0.0 | 97.18
Neigh   | 0.10204    | 0.10204    | 0.10204    |   0.0 |  0.54
Comm    | 0.1446     | 0.1446     | 0.1446     |   0.0 |  0.77
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26054    | 0.26054    | 0.26054    |   0.0 |  1.39
Other   |            | 0.0202     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6220 ave 6220 max 6220 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:  537872 ave 537872 max 537872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537872
Ave neighs/atom = 134.468
Neighbor list builds = 3
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 = 269.326980549069, Press = -141.720988368399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7791.0407   -7791.0407   -7930.1832   -7930.1832    269.18062    269.18062    124832.27    124832.27   -65.526845   -65.526845 
    6000   -7780.1265   -7780.1265   -7924.3752   -7924.3752    279.05887    279.05887    124773.39    124773.39    583.82408    583.82408 
Loop time of 19.6413 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.399 ns/day, 5.456 hours/ns, 50.913 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.24      | 19.24      | 19.24      |   0.0 | 97.96
Neigh   | 0.099283   | 0.099283   | 0.099283   |   0.0 |  0.51
Comm    | 0.065275   | 0.065275   | 0.065275   |   0.0 |  0.33
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.21613    | 0.21613    | 0.21613    |   0.0 |  1.10
Other   |            | 0.02059    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6309 ave 6309 max 6309 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:  537562 ave 537562 max 537562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537562
Ave neighs/atom = 134.391
Neighbor list builds = 3
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 = 272.495623350202, Press = -26.0058163398161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7780.1265   -7780.1265   -7924.3752   -7924.3752    279.05887    279.05887    124773.39    124773.39    583.82408    583.82408 
    7000   -7785.0528   -7785.0528   -7926.7685   -7926.7685     274.1586     274.1586    124682.24    124682.24    654.60894    654.60894 
Loop time of 18.6412 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.635 ns/day, 5.178 hours/ns, 53.645 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.238     | 18.238     | 18.238     |   0.0 | 97.84
Neigh   | 0.052367   | 0.052367   | 0.052367   |   0.0 |  0.28
Comm    | 0.10539    | 0.10539    | 0.10539    |   0.0 |  0.57
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.22507    | 0.22507    | 0.22507    |   0.0 |  1.21
Other   |            | 0.0203     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6295 ave 6295 max 6295 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:  537712 ave 537712 max 537712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537712
Ave neighs/atom = 134.428
Neighbor list builds = 3
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 = 272.889231340019, Press = -2.50600227464273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7785.0528   -7785.0528   -7926.7685   -7926.7685     274.1586     274.1586    124682.24    124682.24    654.60894    654.60894 
    8000    -7788.416    -7788.416   -7928.3397   -7928.3397    270.69203    270.69203    124773.07    124773.07    219.29747    219.29747 
Loop time of 21.4481 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.028 ns/day, 5.958 hours/ns, 46.624 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.986     | 20.986     | 20.986     |   0.0 | 97.85
Neigh   | 0.091199   | 0.091199   | 0.091199   |   0.0 |  0.43
Comm    | 0.064521   | 0.064521   | 0.064521   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28579    | 0.28579    | 0.28579    |   0.0 |  1.33
Other   |            | 0.02029    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6208 ave 6208 max 6208 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:  537788 ave 537788 max 537788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537788
Ave neighs/atom = 134.447
Neighbor list builds = 3
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 = 273.09556293546, Press = 2.43880297750964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -7788.416    -7788.416   -7928.3397   -7928.3397    270.69203    270.69203    124773.07    124773.07    219.29747    219.29747 
    9000   -7783.1678   -7783.1678   -7926.5316   -7926.5316    277.34686    277.34686    124814.86    124814.86    277.10909    277.10909 
Loop time of 20.5944 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.195 ns/day, 5.721 hours/ns, 48.557 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    | 20.093     | 20.093     | 20.093     |   0.0 | 97.56
Neigh   | 0.090575   | 0.090575   | 0.090575   |   0.0 |  0.44
Comm    | 0.10451    | 0.10451    | 0.10451    |   0.0 |  0.51
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24632    | 0.24632    | 0.24632    |   0.0 |  1.20
Other   |            | 0.06012    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6246 ave 6246 max 6246 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:  537674 ave 537674 max 537674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537674
Ave neighs/atom = 134.418
Neighbor list builds = 3
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 = 273.054463133686, Press = 1.27405283809071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7783.1678   -7783.1678   -7926.5316   -7926.5316    277.34686    277.34686    124814.86    124814.86    277.10909    277.10909 
   10000   -7786.8346   -7786.8346   -7927.7585   -7927.7585    272.62697    272.62697    124919.32    124919.32   -150.45795   -150.45795 
Loop time of 20.3461 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.247 ns/day, 5.652 hours/ns, 49.149 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.787     | 19.787     | 19.787     |   0.0 | 97.25
Neigh   | 0.10879    | 0.10879    | 0.10879    |   0.0 |  0.53
Comm    | 0.06468    | 0.06468    | 0.06468    |   0.0 |  0.32
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.34488    | 0.34488    | 0.34488    |   0.0 |  1.70
Other   |            | 0.04041    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6233 ave 6233 max 6233 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:  537574 ave 537574 max 537574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537574
Ave neighs/atom = 134.393
Neighbor list builds = 3
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 = 272.845677091081, Press = 1.15928957395192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7786.8346   -7786.8346   -7927.7585   -7927.7585    272.62697    272.62697    124919.32    124919.32   -150.45795   -150.45795 
   11000   -7783.4451   -7783.4451   -7925.4659   -7925.4659    274.74889    274.74889    124947.27    124947.27   -117.52337   -117.52337 
Loop time of 20.4662 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.222 ns/day, 5.685 hours/ns, 48.861 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.914     | 19.914     | 19.914     |   0.0 | 97.30
Neigh   | 0.14319    | 0.14319    | 0.14319    |   0.0 |  0.70
Comm    | 0.10459    | 0.10459    | 0.10459    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28419    | 0.28419    | 0.28419    |   0.0 |  1.39
Other   |            | 0.02012    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6215 ave 6215 max 6215 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:  537502 ave 537502 max 537502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537502
Ave neighs/atom = 134.375
Neighbor list builds = 4
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 = 272.991737710317, Press = 0.788075767129908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7783.4451   -7783.4451   -7925.4659   -7925.4659    274.74889    274.74889    124947.27    124947.27   -117.52337   -117.52337 
   12000   -7784.5161   -7784.5161     -7925.94     -7925.94    273.59413    273.59413    124927.87    124927.87   -104.02338   -104.02338 
Loop time of 17.8276 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.846 ns/day, 4.952 hours/ns, 56.093 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.401     | 17.401     | 17.401     |   0.0 | 97.61
Neigh   | 0.067007   | 0.067007   | 0.067007   |   0.0 |  0.38
Comm    | 0.10525    | 0.10525    | 0.10525    |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21418    | 0.21418    | 0.21418    |   0.0 |  1.20
Other   |            | 0.04036    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6288 ave 6288 max 6288 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:  537802 ave 537802 max 537802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537802
Ave neighs/atom = 134.451
Neighbor list builds = 3
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 = 272.937280299486, Press = -0.404631003669578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7784.5161   -7784.5161     -7925.94     -7925.94    273.59413    273.59413    124927.87    124927.87   -104.02338   -104.02338 
   13000   -7784.7995   -7784.7995   -7925.4515   -7925.4515     272.1009     272.1009    125170.59    125170.59   -843.13208   -843.13208 
Loop time of 19.3441 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.466 ns/day, 5.373 hours/ns, 51.695 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    | 18.945     | 18.945     | 18.945     |   0.0 | 97.94
Neigh   | 0.069404   | 0.069404   | 0.069404   |   0.0 |  0.36
Comm    | 0.084849   | 0.084849   | 0.084849   |   0.0 |  0.44
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2246     | 0.2246     | 0.2246     |   0.0 |  1.16
Other   |            | 0.02033    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6215 ave 6215 max 6215 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:  537632 ave 537632 max 537632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537632
Ave neighs/atom = 134.408
Neighbor list builds = 3
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 = 272.837216433982, Press = -1.42811505755859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7784.7995   -7784.7995   -7925.4515   -7925.4515     272.1009     272.1009    125170.59    125170.59   -843.13208   -843.13208 
   14000   -7787.2967   -7787.2967   -7928.4992   -7928.4992    273.16585    273.16585    124987.25    124987.25   -487.20611   -487.20611 
Loop time of 20.1041 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.298 ns/day, 5.584 hours/ns, 49.741 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.609     | 19.609     | 19.609     |   0.0 | 97.54
Neigh   | 0.086841   | 0.086841   | 0.086841   |   0.0 |  0.43
Comm    | 0.084912   | 0.084912   | 0.084912   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26311    | 0.26311    | 0.26311    |   0.0 |  1.31
Other   |            | 0.06006    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6283 ave 6283 max 6283 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:  537334 ave 537334 max 537334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537334
Ave neighs/atom = 134.333
Neighbor list builds = 3
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 = 272.81134751313, Press = -3.17143308619691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7787.2967   -7787.2967   -7928.4992   -7928.4992    273.16585    273.16585    124987.25    124987.25   -487.20611   -487.20611 
   15000   -7790.1182   -7790.1182   -7928.4232   -7928.4232     267.5604     267.5604    124854.74    124854.74   -13.551325   -13.551325 
Loop time of 17.9505 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.813 ns/day, 4.986 hours/ns, 55.709 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.587     | 17.587     | 17.587     |   0.0 | 97.98
Neigh   | 0.072343   | 0.072343   | 0.072343   |   0.0 |  0.40
Comm    | 0.044999   | 0.044999   | 0.044999   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22551    | 0.22551    | 0.22551    |   0.0 |  1.26
Other   |            | 0.02027    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6167 ave 6167 max 6167 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:  537840 ave 537840 max 537840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537840
Ave neighs/atom = 134.46
Neighbor list builds = 3
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 = 272.834558685835, Press = -2.04534266512836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7790.1182   -7790.1182   -7928.4232   -7928.4232     267.5604     267.5604    124854.74    124854.74   -13.551325   -13.551325 
   16000   -7784.0088   -7784.0088   -7927.1424   -7927.1424    276.90171    276.90171    124785.94    124785.94    311.37584    311.37584 
Loop time of 19.1921 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.502 ns/day, 5.331 hours/ns, 52.105 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.773     | 18.773     | 18.773     |   0.0 | 97.81
Neigh   | 0.07024    | 0.07024    | 0.07024    |   0.0 |  0.37
Comm    | 0.08488    | 0.08488    | 0.08488    |   0.0 |  0.44
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24414    | 0.24414    | 0.24414    |   0.0 |  1.27
Other   |            | 0.0201     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6179 ave 6179 max 6179 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:  537282 ave 537282 max 537282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537282
Ave neighs/atom = 134.321
Neighbor list builds = 3
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 = 272.880813582021, Press = -0.989502009136517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7784.0088   -7784.0088   -7927.1424   -7927.1424    276.90171    276.90171    124785.94    124785.94    311.37584    311.37584 
   17000   -7782.5169   -7782.5169   -7926.0328   -7926.0328    277.64134    277.64134    124851.85    124851.85    153.86845    153.86845 
Loop time of 19.0431 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.537 ns/day, 5.290 hours/ns, 52.512 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.584     | 18.584     | 18.584     |   0.0 | 97.59
Neigh   | 0.10511    | 0.10511    | 0.10511    |   0.0 |  0.55
Comm    | 0.065162   | 0.065162   | 0.065162   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2688     | 0.2688     | 0.2688     |   0.0 |  1.41
Other   |            | 0.02022    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6242 ave 6242 max 6242 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:  537412 ave 537412 max 537412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537412
Ave neighs/atom = 134.353
Neighbor list builds = 3
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
124862.96175054

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0