# 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 5.034461110830307*${_u_distance}
variable latticeconst_converted equal 5.034461110830307*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.03446111083031
Lattice spacing in x,y,z = 5.03446 5.03446 5.03446
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (50.3446 50.3446 50.3446)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000325918 secs

variable mass_converted equal 137.327*${_u_mass}
variable mass_converted equal 137.327*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ba
mass          1 ${mass_converted}
mass          1 137.327

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 127602.437759586    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*1*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 127602.437759586*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 127602.437759586 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 = 18.9421
  ghost atom cutoff = 18.9421
  binsize = 9.47105, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.9421
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3417.3545   -3417.3545    -3487.934    -3487.934       273.15       273.15    127602.44    127602.44    590.79674    590.79674 
    1000   -3333.8009   -3333.8009   -3409.6468   -3409.6468    293.53144    293.53144    130862.35    130862.35   -198.74677   -198.74677 
Loop time of 27.9399 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.092 ns/day, 7.761 hours/ns, 35.791 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.695     | 27.695     | 27.695     |   0.0 | 99.12
Neigh   | 0.082149   | 0.082149   | 0.082149   |   0.0 |  0.29
Comm    | 0.069035   | 0.069035   | 0.069035   |   0.0 |  0.25
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.079128   | 0.079128   | 0.079128   |   0.0 |  0.28
Other   |            | 0.01465    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870772 ave 870772 max 870772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870772
Ave neighs/atom = 435.386
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3333.8009   -3333.8009   -3409.6468   -3409.6468    293.53144    293.53144    130862.35    130862.35   -198.74677   -198.74677 
    2000   -3340.1653   -3340.1653   -3410.9248   -3410.9248    273.84673    273.84673    130290.52    130290.52    130.02481    130.02481 
Loop time of 26.9126 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.210 ns/day, 7.476 hours/ns, 37.157 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.607     | 26.607     | 26.607     |   0.0 | 98.86
Neigh   | 0.08326    | 0.08326    | 0.08326    |   0.0 |  0.31
Comm    | 0.090106   | 0.090106   | 0.090106   |   0.0 |  0.33
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.11899    | 0.11899    | 0.11899    |   0.0 |  0.44
Other   |            | 0.01359    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  871984 ave 871984 max 871984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871984
Ave neighs/atom = 435.992
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3340.1653   -3340.1653   -3410.9248   -3410.9248    273.84673    273.84673    130290.52    130290.52    130.02481    130.02481 
    3000   -3342.7959   -3342.7959   -3415.3068   -3415.3068    280.62478    280.62478     130478.3     130478.3   -72.013495   -72.013495 
Loop time of 24.7046 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.497 ns/day, 6.862 hours/ns, 40.478 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.423     | 24.423     | 24.423     |   0.0 | 98.86
Neigh   | 0.11923    | 0.11923    | 0.11923    |   0.0 |  0.48
Comm    | 0.069853   | 0.069853   | 0.069853   |   0.0 |  0.28
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.079036   | 0.079036   | 0.079036   |   0.0 |  0.32
Other   |            | 0.01352    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867942 ave 867942 max 867942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867942
Ave neighs/atom = 433.971
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3342.7959   -3342.7959   -3415.3068   -3415.3068    280.62478    280.62478     130478.3     130478.3   -72.013495   -72.013495 
    4000   -3349.0074   -3349.0074   -3419.3416   -3419.3416    272.20037    272.20037    130270.38    130270.38   -20.022609   -20.022609 
Loop time of 26.4492 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.267 ns/day, 7.347 hours/ns, 37.808 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.102     | 26.102     | 26.102     |   0.0 | 98.69
Neigh   | 0.14533    | 0.14533    | 0.14533    |   0.0 |  0.55
Comm    | 0.049537   | 0.049537   | 0.049537   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.13879    | 0.13879    | 0.13879    |   0.0 |  0.52
Other   |            | 0.01344    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  868586 ave 868586 max 868586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868586
Ave neighs/atom = 434.293
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3349.0074   -3349.0074   -3419.3416   -3419.3416    272.20037    272.20037    130270.38    130270.38   -20.022609   -20.022609 
    5000   -3347.5239   -3347.5239    -3418.272    -3418.272    273.80252    273.80252    130180.89    130180.89    58.549202    58.549202 
Loop time of 24.4038 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.540 ns/day, 6.779 hours/ns, 40.977 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.13      | 24.13      | 24.13      |   0.0 | 98.88
Neigh   | 0.090863   | 0.090863   | 0.090863   |   0.0 |  0.37
Comm    | 0.049672   | 0.049672   | 0.049672   |   0.0 |  0.20
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.49
Other   |            | 0.01346    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  866684 ave 866684 max 866684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866684
Ave neighs/atom = 433.342
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 = 273.717011839105, Press = 63.8907500432456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3347.5239   -3347.5239    -3418.272    -3418.272    273.80252    273.80252    130180.89    130180.89    58.549202    58.549202 
    6000   -3345.8148   -3345.8148   -3416.0079   -3416.0079     271.6548     271.6548    130612.53    130612.53   -201.24152   -201.24152 
Loop time of 29.3821 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.941 ns/day, 8.162 hours/ns, 34.034 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.091     | 29.091     | 29.091     |   0.0 | 99.01
Neigh   | 0.1257     | 0.1257     | 0.1257     |   0.0 |  0.43
Comm    | 0.069457   | 0.069457   | 0.069457   |   0.0 |  0.24
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.083041   | 0.083041   | 0.083041   |   0.0 |  0.28
Other   |            | 0.01335    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870734 ave 870734 max 870734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870734
Ave neighs/atom = 435.367
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 = 272.320291194519, Press = 0.983836583665626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3345.8148   -3345.8148   -3416.0079   -3416.0079     271.6548     271.6548    130612.53    130612.53   -201.24152   -201.24152 
    7000   -3342.3987   -3342.3987   -3415.6978   -3415.6978    283.67478    283.67478    129860.46    129860.46    359.77877    359.77877 
Loop time of 24.9991 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.456 ns/day, 6.944 hours/ns, 40.001 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.74      | 24.74      | 24.74      |   0.0 | 98.96
Neigh   | 0.085968   | 0.085968   | 0.085968   |   0.0 |  0.34
Comm    | 0.059291   | 0.059291   | 0.059291   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10094    | 0.10094    | 0.10094    |   0.0 |  0.40
Other   |            | 0.01337    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867954 ave 867954 max 867954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867954
Ave neighs/atom = 433.977
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 = 272.963117488779, Press = 2.51458549534652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3342.3987   -3342.3987   -3415.6978   -3415.6978    283.67478    283.67478    129860.46    129860.46    359.77877    359.77877 
    8000   -3344.2976   -3344.2976   -3414.5991   -3414.5991    272.07398    272.07398    130827.19    130827.19   -323.14721   -323.14721 
Loop time of 25.2576 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.421 ns/day, 7.016 hours/ns, 39.592 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.919     | 24.919     | 24.919     |   0.0 | 98.66
Neigh   | 0.08489    | 0.08489    | 0.08489    |   0.0 |  0.34
Comm    | 0.096935   | 0.096935   | 0.096935   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14277    | 0.14277    | 0.14277    |   0.0 |  0.57
Other   |            | 0.01351    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  871680 ave 871680 max 871680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871680
Ave neighs/atom = 435.84
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 = 272.475142691257, Press = 2.11070007051179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3344.2976   -3344.2976   -3414.5991   -3414.5991    272.07398    272.07398    130827.19    130827.19   -323.14721   -323.14721 
    9000   -3341.7783   -3341.7783   -3412.9619   -3412.9619    275.48803    275.48803    130198.77    130198.77    151.09025    151.09025 
Loop time of 26.2859 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.287 ns/day, 7.302 hours/ns, 38.043 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.942     | 25.942     | 25.942     |   0.0 | 98.69
Neigh   | 0.12817    | 0.12817    | 0.12817    |   0.0 |  0.49
Comm    | 0.049579   | 0.049579   | 0.049579   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15293    | 0.15293    | 0.15293    |   0.0 |  0.58
Other   |            | 0.01361    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867966 ave 867966 max 867966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867966
Ave neighs/atom = 433.983
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 = 272.72966962686, Press = -0.0380528664388095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3341.7783   -3341.7783   -3412.9619   -3412.9619    275.48803    275.48803    130198.77    130198.77    151.09025    151.09025 
   10000   -3344.3722   -3344.3722   -3414.6941   -3414.6941    272.15308    272.15308    130444.25    130444.25   -69.078301   -69.078301 
Loop time of 25.0495 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.449 ns/day, 6.958 hours/ns, 39.921 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.725     | 24.725     | 24.725     |   0.0 | 98.70
Neigh   | 0.10808    | 0.10808    | 0.10808    |   0.0 |  0.43
Comm    | 0.10001    | 0.10001    | 0.10001    |   0.0 |  0.40
Output  | 0.020049   | 0.020049   | 0.020049   |   0.0 |  0.08
Modify  | 0.083312   | 0.083312   | 0.083312   |   0.0 |  0.33
Other   |            | 0.01322    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870272 ave 870272 max 870272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870272
Ave neighs/atom = 435.136
Neighbor list builds = 5
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 = 273.433103909855, Press = 2.22506086370616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3344.3722   -3344.3722   -3414.6941   -3414.6941    272.15308    272.15308    130444.25    130444.25   -69.078301   -69.078301 
   11000   -3344.4619   -3344.4619   -3415.2783   -3415.2783    274.06681    274.06681    130426.57    130426.57   -44.173579   -44.173579 
Loop time of 25.0732 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.446 ns/day, 6.965 hours/ns, 39.883 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.795     | 24.795     | 24.795     |   0.0 | 98.89
Neigh   | 0.11245    | 0.11245    | 0.11245    |   0.0 |  0.45
Comm    | 0.069673   | 0.069673   | 0.069673   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.082586   | 0.082586   | 0.082586   |   0.0 |  0.33
Other   |            | 0.01334    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869816 ave 869816 max 869816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869816
Ave neighs/atom = 434.908
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 = 273.169624560042, Press = -0.832902290074414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3344.4619   -3344.4619   -3415.2783   -3415.2783    274.06681    274.06681    130426.57    130426.57   -44.173579   -44.173579 
   12000   -3343.3779   -3343.3779   -3415.8806   -3415.8806    280.59279    280.59279     130200.1     130200.1    101.00036    101.00036 
Loop time of 25.9302 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.332 ns/day, 7.203 hours/ns, 38.565 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.632     | 25.632     | 25.632     |   0.0 | 98.85
Neigh   | 0.13264    | 0.13264    | 0.13264    |   0.0 |  0.51
Comm    | 0.049976   | 0.049976   | 0.049976   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10254    | 0.10254    | 0.10254    |   0.0 |  0.40
Other   |            | 0.01339    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869930 ave 869930 max 869930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869930
Ave neighs/atom = 434.965
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 = 272.837386332315, Press = 1.99802622160813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3343.3779   -3343.3779   -3415.8806   -3415.8806    280.59279    280.59279     130200.1     130200.1    101.00036    101.00036 
   13000   -3345.2583   -3345.2583   -3415.7075   -3415.7075    272.64586    272.64586    130639.45    130639.45   -217.79497   -217.79497 
Loop time of 25.6819 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.364 ns/day, 7.134 hours/ns, 38.938 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.39      | 25.39      | 25.39      |   0.0 | 98.86
Neigh   | 0.12421    | 0.12421    | 0.12421    |   0.0 |  0.48
Comm    | 0.070378   | 0.070378   | 0.070378   |   0.0 |  0.27
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.083231   | 0.083231   | 0.083231   |   0.0 |  0.32
Other   |            | 0.01378    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870270 ave 870270 max 870270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870270
Ave neighs/atom = 435.135
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 = 272.971207781189, Press = -0.66237452571882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3345.2583   -3345.2583   -3415.7075   -3415.7075    272.64586    272.64586    130639.45    130639.45   -217.79497   -217.79497 
   14000   -3343.4427   -3343.4427   -3413.8491   -3413.8491    272.47994    272.47994    129777.78    129777.78    431.83068    431.83068 
Loop time of 23.6268 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.657 ns/day, 6.563 hours/ns, 42.325 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.324     | 23.324     | 23.324     |   0.0 | 98.72
Neigh   | 0.11577    | 0.11577    | 0.11577    |   0.0 |  0.49
Comm    | 0.070356   | 0.070356   | 0.070356   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10275    | 0.10275    | 0.10275    |   0.0 |  0.43
Other   |            | 0.01358    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  863720 ave 863720 max 863720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863720
Ave neighs/atom = 431.86
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 = 272.943547366287, Press = 1.61465853081245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3343.4427   -3343.4427   -3413.8491   -3413.8491    272.47994    272.47994    129777.78    129777.78    431.83068    431.83068 
   15000    -3342.344    -3342.344   -3414.4542   -3414.4542    279.07378    279.07378    130864.61    130864.61   -329.72655   -329.72655 
Loop time of 21.8374 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.957 ns/day, 6.066 hours/ns, 45.793 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.616     | 21.616     | 21.616     |   0.0 | 98.98
Neigh   | 0.073744   | 0.073744   | 0.073744   |   0.0 |  0.34
Comm    | 0.050582   | 0.050582   | 0.050582   |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083786   | 0.083786   | 0.083786   |   0.0 |  0.38
Other   |            | 0.01374    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  872962 ave 872962 max 872962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872962
Ave neighs/atom = 436.481
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 = 272.890181072838, Press = 0.649254783038694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -3342.344    -3342.344   -3414.4542   -3414.4542    279.07378    279.07378    130864.61    130864.61   -329.72655   -329.72655 
   16000   -3346.2739   -3346.2739   -3415.6526   -3415.6526    268.50249    268.50249    130033.61    130033.61    197.36065    197.36065 
Loop time of 22.329 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.869 ns/day, 6.203 hours/ns, 44.785 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.081     | 22.081     | 22.081     |   0.0 | 98.89
Neigh   | 0.080877   | 0.080877   | 0.080877   |   0.0 |  0.36
Comm    | 0.069958   | 0.069958   | 0.069958   |   0.0 |  0.31
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.082658   | 0.082658   | 0.082658   |   0.0 |  0.37
Other   |            | 0.01459    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  866162 ave 866162 max 866162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866162
Ave neighs/atom = 433.081
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"
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
130345.742571335

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0