# 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 3.615034341812134*${_u_distance}
variable latticeconst_converted equal 3.615034341812134*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61503434181213
Lattice spacing in x,y,z = 3.61503 3.61503 3.61503
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1503 36.1503 36.1503)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000383139 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47242.9797473736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.9797473736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.9797473736 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 = 7.77721
  ghost atom cutoff = 7.77721
  binsize = 3.8886, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.77721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14019.018   -14019.018   -14160.212   -14160.212       273.15       273.15     47242.98     47242.98    3192.2207    3192.2207 
    1000   -13865.607   -13865.607   -14013.307   -14013.307    285.73648    285.73648    47950.002    47950.002   -1700.7128   -1700.7128 
Loop time of 17.6794 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.887 ns/day, 4.911 hours/ns, 56.563 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.316     | 17.316     | 17.316     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10501    | 0.10501    | 0.10501    |   0.0 |  0.59
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.21783    | 0.21783    | 0.21783    |   0.0 |  1.23
Other   |            | 0.04078    |            |       |  0.23

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13865.607   -13865.607   -14013.307   -14013.307    285.73648    285.73648    47950.002    47950.002   -1700.7128   -1700.7128 
    2000   -13878.332   -13878.332   -14017.534   -14017.534    269.29608    269.29608    47858.678    47858.678    285.22951    285.22951 
Loop time of 22.6835 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.809 ns/day, 6.301 hours/ns, 44.085 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.282     | 22.282     | 22.282     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061759   | 0.061759   | 0.061759   |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2995     | 0.2995     | 0.2995     |   0.0 |  1.32
Other   |            | 0.04071    |            |       |  0.18

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:  665350 ave 665350 max 665350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665350
Ave neighs/atom = 166.338
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13878.332   -13878.332   -14017.534   -14017.534    269.29608    269.29608    47858.678    47858.678    285.22951    285.22951 
    3000   -13870.289   -13870.289   -14008.578   -14008.578    267.53056    267.53056     47852.65     47852.65    1334.9829    1334.9829 
Loop time of 22.6759 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.810 ns/day, 6.299 hours/ns, 44.100 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.18      | 22.18      | 22.18      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11265    | 0.11265    | 0.11265    |   0.0 |  0.50
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32231    | 0.32231    | 0.32231    |   0.0 |  1.42
Other   |            | 0.0613     |            |       |  0.27

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:  667828 ave 667828 max 667828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667828
Ave neighs/atom = 166.957
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13870.289   -13870.289   -14008.578   -14008.578    267.53056    267.53056     47852.65     47852.65    1334.9829    1334.9829 
    4000   -13878.584   -13878.584   -14015.819   -14015.819     265.4915     265.4915    47848.963    47848.963    652.70191    652.70191 
Loop time of 21.4046 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.037 ns/day, 5.946 hours/ns, 46.719 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    | 21.01      | 21.01      | 21.01      |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05183    | 0.05183    | 0.05183    |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32121    | 0.32121    | 0.32121    |   0.0 |  1.50
Other   |            | 0.02124    |            |       |  0.10

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:  667376 ave 667376 max 667376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667376
Ave neighs/atom = 166.844
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13878.584   -13878.584   -14015.819   -14015.819     265.4915     265.4915    47848.963    47848.963    652.70191    652.70191 
    5000   -13869.731   -13869.731   -14013.709   -14013.709    278.53562    278.53562    47910.002    47910.002   -719.97706   -719.97706 
Loop time of 22.8087 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.788 ns/day, 6.336 hours/ns, 43.843 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    | 22.394     | 22.394     | 22.394     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11218    | 0.11218    | 0.11218    |   0.0 |  0.49
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.26195    | 0.26195    | 0.26195    |   0.0 |  1.15
Other   |            | 0.04084    |            |       |  0.18

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:  667504 ave 667504 max 667504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667504
Ave neighs/atom = 166.876
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 = 276.247180857328, Press = -21.6775096379335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13869.731   -13869.731   -14013.709   -14013.709    278.53562    278.53562    47910.002    47910.002   -719.97706   -719.97706 
    6000   -13877.555   -13877.555   -14018.237   -14018.237    272.15949    272.15949    47857.764    47857.764     281.9937     281.9937 
Loop time of 22.1759 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.896 ns/day, 6.160 hours/ns, 45.094 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.686     | 21.686     | 21.686     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12391    | 0.12391    | 0.12391    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28547    | 0.28547    | 0.28547    |   0.0 |  1.29
Other   |            | 0.08091    |            |       |  0.36

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:  666462 ave 666462 max 666462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666462
Ave neighs/atom = 166.615
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 = 273.313915846851, Press = 39.6747211823503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13877.555   -13877.555   -14018.237   -14018.237    272.15949    272.15949    47857.764    47857.764     281.9937     281.9937 
    7000   -13872.738   -13872.738   -14011.903   -14011.903    269.22468    269.22468    47839.218    47839.218    1298.2933    1298.2933 
Loop time of 19.9801 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.324 ns/day, 5.550 hours/ns, 50.050 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.623     | 19.623     | 19.623     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091665   | 0.091665   | 0.091665   |   0.0 |  0.46
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.24482    | 0.24482    | 0.24482    |   0.0 |  1.23
Other   |            | 0.02091    |            |       |  0.10

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:  668052 ave 668052 max 668052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668052
Ave neighs/atom = 167.013
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 = 273.301709695266, Press = -10.8300573208513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13872.738   -13872.738   -14011.903   -14011.903    269.22468    269.22468    47839.218    47839.218    1298.2933    1298.2933 
    8000    -13875.79    -13875.79   -14017.615   -14017.615    274.37012    274.37012      47933.1      47933.1     -1862.21     -1862.21 
Loop time of 22.7803 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.793 ns/day, 6.328 hours/ns, 43.898 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    | 22.361     | 22.361     | 22.361     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11207    | 0.11207    | 0.11207    |   0.0 |  0.49
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26592    | 0.26592    | 0.26592    |   0.0 |  1.17
Other   |            | 0.04125    |            |       |  0.18

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:  667816 ave 667816 max 667816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667816
Ave neighs/atom = 166.954
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 = 273.256737776493, Press = 4.1750933128719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13875.79    -13875.79   -14017.615   -14017.615    274.37012    274.37012      47933.1      47933.1     -1862.21     -1862.21 
    9000   -13878.911   -13878.911   -14016.012   -14016.012    265.23171    265.23171    47794.058    47794.058    2139.8495    2139.8495 
Loop time of 22.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.922 ns/day, 6.119 hours/ns, 45.397 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.69      | 21.69      | 21.69      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071789   | 0.071789   | 0.071789   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.225      | 0.225      | 0.225      |   0.0 |  1.02
Other   |            | 0.04108    |            |       |  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:  666076 ave 666076 max 666076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666076
Ave neighs/atom = 166.519
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 = 273.287387982699, Press = 9.49998159710476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13878.911   -13878.911   -14016.012   -14016.012    265.23171    265.23171    47794.058    47794.058    2139.8495    2139.8495 
   10000   -13872.859   -13872.859   -14015.487   -14015.487     275.9248     275.9248    47879.989    47879.989   -112.66014   -112.66014 
Loop time of 21.3105 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.054 ns/day, 5.920 hours/ns, 46.925 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.912     | 20.912     | 20.912     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072146   | 0.072146   | 0.072146   |   0.0 |  0.34
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.28491    | 0.28491    | 0.28491    |   0.0 |  1.34
Other   |            | 0.04104    |            |       |  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:  669278 ave 669278 max 669278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669278
Ave neighs/atom = 167.32
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 = 273.040145925225, Press = -8.6676852728696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13872.859   -13872.859   -14015.487   -14015.487     275.9248     275.9248    47879.989    47879.989   -112.66014   -112.66014 
   11000   -13873.481   -13873.481   -14014.648   -14014.648    273.09716    273.09716    47906.013    47906.013   -761.32184   -761.32184 
Loop time of 18.5593 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.655 ns/day, 5.155 hours/ns, 53.881 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.171     | 18.171     | 18.171     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10242    | 0.10242    | 0.10242    |   0.0 |  0.55
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24539    | 0.24539    | 0.24539    |   0.0 |  1.32
Other   |            | 0.04082    |            |       |  0.22

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:  667336 ave 667336 max 667336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667336
Ave neighs/atom = 166.834
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 = 272.882575649982, Press = 5.96765555480679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13873.481   -13873.481   -14014.648   -14014.648    273.09716    273.09716    47906.013    47906.013   -761.32184   -761.32184 
   12000   -13876.698   -13876.698   -14015.522   -14015.522    268.56483    268.56483    47851.316    47851.316    623.35471    623.35471 
Loop time of 21.0014 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.114 ns/day, 5.834 hours/ns, 47.616 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.561     | 20.561     | 20.561     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052095   | 0.052095   | 0.052095   |   0.0 |  0.25
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.36721    | 0.36721    | 0.36721    |   0.0 |  1.75
Other   |            | 0.02096    |            |       |  0.10

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:  666628 ave 666628 max 666628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666628
Ave neighs/atom = 166.657
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 = 272.881770429986, Press = 1.78750974574324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13876.698   -13876.698   -14015.522   -14015.522    268.56483    268.56483    47851.316    47851.316    623.35471    623.35471 
   13000   -13872.222   -13872.222   -14012.709   -14012.709    271.78122    271.78122    47892.192    47892.192   -181.26837   -181.26837 
Loop time of 22.2058 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.891 ns/day, 6.168 hours/ns, 45.033 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.828     | 21.828     | 21.828     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071856   | 0.071856   | 0.071856   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28509    | 0.28509    | 0.28509    |   0.0 |  1.28
Other   |            | 0.02103    |            |       |  0.09

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:  667862 ave 667862 max 667862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667862
Ave neighs/atom = 166.965
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 = 273.1097898906, Press = -1.31662020536303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13872.222   -13872.222   -14012.709   -14012.709    271.78122    271.78122    47892.192    47892.192   -181.26837   -181.26837 
   14000   -13871.998   -13871.998   -14013.286   -14013.286    273.32994    273.32994    47887.486    47887.486   -131.86958   -131.86958 
Loop time of 20.7568 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.162 ns/day, 5.766 hours/ns, 48.177 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.395     | 20.395     | 20.395     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13211    | 0.13211    | 0.13211    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20475    | 0.20475    | 0.20475    |   0.0 |  0.99
Other   |            | 0.02475    |            |       |  0.12

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:  666704 ave 666704 max 666704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666704
Ave neighs/atom = 166.676
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 = 273.180325245505, Press = 1.52318055306023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13871.998   -13871.998   -14013.286   -14013.286    273.32994    273.32994    47887.486    47887.486   -131.86958   -131.86958 
   15000    -13876.95    -13876.95   -14018.049   -14018.049    272.96509    272.96509    47856.486    47856.486    190.63288    190.63288 
Loop time of 19.4268 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.447 ns/day, 5.396 hours/ns, 51.475 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.056     | 19.056     | 19.056     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082017   | 0.082017   | 0.082017   |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24721    | 0.24721    | 0.24721    |   0.0 |  1.27
Other   |            | 0.04109    |            |       |  0.21

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:  666140 ave 666140 max 666140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666140
Ave neighs/atom = 166.535
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 = 273.29551966942, Press = 0.654648234031808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13876.95    -13876.95   -14018.049   -14018.049    272.96509    272.96509    47856.486    47856.486    190.63288    190.63288 
   16000   -13875.216   -13875.216    -14017.16    -14017.16    274.60095    274.60095    47894.485    47894.485   -716.26251   -716.26251 
Loop time of 23.6935 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.647 ns/day, 6.582 hours/ns, 42.206 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.134     | 23.134     | 23.134     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11219    | 0.11219    | 0.11219    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38619    | 0.38619    | 0.38619    |   0.0 |  1.63
Other   |            | 0.06153    |            |       |  0.26

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:  667264 ave 667264 max 667264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667264
Ave neighs/atom = 166.816
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
47876.7275514077

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0