# 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 = 0.000311136 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -3401.8511   -3401.8511    -3487.934    -3487.934       333.15       333.15    127602.44    127602.44    720.57107    720.57107 
    1000   -3299.0796   -3299.0796   -3391.0441   -3391.0441    355.91229    355.91229    130875.18    130875.18      272.042      272.042 
Loop time of 27.346 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.160 ns/day, 7.596 hours/ns, 36.568 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.938     | 26.938     | 26.938     |   0.0 | 98.51
Neigh   | 0.22598    | 0.22598    | 0.22598    |   0.0 |  0.83
Comm    | 0.072229   | 0.072229   | 0.072229   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.097041   | 0.097041   | 0.097041   |   0.0 |  0.35
Other   |            | 0.01317    |            |       |  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:  865940 ave 865940 max 865940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865940
Ave neighs/atom = 432.97
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 = 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   -3299.0796   -3299.0796   -3391.0441   -3391.0441    355.91229    355.91229    130875.18    130875.18      272.042      272.042 
    2000   -3307.6845   -3307.6845   -3393.0674   -3393.0674    330.44095    330.44095    130936.71    130936.71    132.36283    132.36283 
Loop time of 26.4013 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.273 ns/day, 7.334 hours/ns, 37.877 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.075     | 26.075     | 26.075     |   0.0 | 98.76
Neigh   | 0.1445     | 0.1445     | 0.1445     |   0.0 |  0.55
Comm    | 0.06969    | 0.06969    | 0.06969    |   0.0 |  0.26
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.098727   | 0.098727   | 0.098727   |   0.0 |  0.37
Other   |            | 0.0136     |            |       |  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:  863534 ave 863534 max 863534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863534
Ave neighs/atom = 431.767
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 = 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   -3307.6845   -3307.6845   -3393.0674   -3393.0674    330.44095    330.44095    130936.71    130936.71    132.36283    132.36283 
    3000   -3311.0955   -3311.0955   -3398.7343   -3398.7343    339.17126    339.17126    130954.52    130954.52     32.57736     32.57736 
Loop time of 26.2135 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.296 ns/day, 7.282 hours/ns, 38.148 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.93      | 25.93      | 25.93      |   0.0 | 98.92
Neigh   | 0.1219     | 0.1219     | 0.1219     |   0.0 |  0.47
Comm    | 0.049881   | 0.049881   | 0.049881   |   0.0 |  0.19
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.098481   | 0.098481   | 0.098481   |   0.0 |  0.38
Other   |            | 0.01347    |            |       |  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:  866074 ave 866074 max 866074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866074
Ave neighs/atom = 433.037
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 = 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   -3311.0955   -3311.0955   -3398.7343   -3398.7343    339.17126    339.17126    130954.52    130954.52     32.57736     32.57736 
    4000   -3316.4381   -3316.4381   -3402.4989   -3402.4989    333.06402    333.06402    130949.61    130949.61   -40.966747   -40.966747 
Loop time of 26.6427 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.243 ns/day, 7.401 hours/ns, 37.534 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.268     | 26.268     | 26.268     |   0.0 | 98.59
Neigh   | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.58
Comm    | 0.06917    | 0.06917    | 0.06917    |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.11829    | 0.11829    | 0.11829    |   0.0 |  0.44
Other   |            | 0.03342    |            |       |  0.13

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:  865480 ave 865480 max 865480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865480
Ave neighs/atom = 432.74
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 = 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   -3316.4381   -3316.4381   -3402.4989   -3402.4989    333.06402    333.06402    130949.61    130949.61   -40.966747   -40.966747 
    5000   -3315.2282   -3315.2282   -3400.5165   -3400.5165    330.07434    330.07434    131288.62    131288.62    -253.3118    -253.3118 
Loop time of 25.7541 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.355 ns/day, 7.154 hours/ns, 38.829 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    | 25.444     | 25.444     | 25.444     |   0.0 | 98.80
Neigh   | 0.16789    | 0.16789    | 0.16789    |   0.0 |  0.65
Comm    | 0.049905   | 0.049905   | 0.049905   |   0.0 |  0.19
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.078681   | 0.078681   | 0.078681   |   0.0 |  0.31
Other   |            | 0.01343    |            |       |  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:  866776 ave 866776 max 866776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866776
Ave neighs/atom = 433.388
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 = 329.0231904596, Press = -12.0440996709741
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   -3315.2282   -3315.2282   -3400.5165   -3400.5165    330.07434    330.07434    131288.62    131288.62    -253.3118    -253.3118 
    6000   -3314.1986   -3314.1986   -3398.6386   -3398.6386    326.79163    326.79163    131477.98    131477.98   -349.66356   -349.66356 
Loop time of 26.2906 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.286 ns/day, 7.303 hours/ns, 38.036 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.928     | 25.928     | 25.928     |   0.0 | 98.62
Neigh   | 0.15602    | 0.15602    | 0.15602    |   0.0 |  0.59
Comm    | 0.070222   | 0.070222   | 0.070222   |   0.0 |  0.27
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12274    | 0.12274    | 0.12274    |   0.0 |  0.47
Other   |            | 0.01365    |            |       |  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:  867712 ave 867712 max 867712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867712
Ave neighs/atom = 433.856
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 = 332.59524033585, Press = -8.89275642636725
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   -3314.1986   -3314.1986   -3398.6386   -3398.6386    326.79163    326.79163    131477.98    131477.98   -349.66356   -349.66356 
    7000   -3310.9019   -3310.9019   -3398.1436   -3398.1436    337.63423    337.63423     131392.6     131392.6   -260.03262   -260.03262 
Loop time of 27.0083 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.199 ns/day, 7.502 hours/ns, 37.026 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.573     | 26.573     | 26.573     |   0.0 | 98.39
Neigh   | 0.19981    | 0.19981    | 0.19981    |   0.0 |  0.74
Comm    | 0.069979   | 0.069979   | 0.069979   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15217    | 0.15217    | 0.15217    |   0.0 |  0.56
Other   |            | 0.01347    |            |       |  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:  860786 ave 860786 max 860786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 860786
Ave neighs/atom = 430.393
Neighbor list builds = 6
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 = 334.03024356958, Press = -8.91172887956007
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   -3310.9019   -3310.9019   -3398.1436   -3398.1436    337.63423    337.63423     131392.6     131392.6   -260.03262   -260.03262 
    8000   -3312.8962   -3312.8962   -3398.2988   -3398.2988    330.51712    330.51712    130916.25    130916.25    45.125479    45.125479 
Loop time of 25.3804 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.404 ns/day, 7.050 hours/ns, 39.401 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.023     | 25.023     | 25.023     |   0.0 | 98.59
Neigh   | 0.19104    | 0.19104    | 0.19104    |   0.0 |  0.75
Comm    | 0.050269   | 0.050269   | 0.050269   |   0.0 |  0.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10281    | 0.10281    | 0.10281    |   0.0 |  0.41
Other   |            | 0.01347    |            |       |  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:  863992 ave 863992 max 863992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863992
Ave neighs/atom = 431.996
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 = 333.04398649394, Press = -2.85051640944707
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   -3312.8962   -3312.8962   -3398.2988   -3398.2988    330.51712    330.51712    130916.25    130916.25    45.125479    45.125479 
    9000   -3313.6071   -3313.6071   -3399.6055   -3399.6055    332.82247    332.82247    130799.51    130799.51    104.56873    104.56873 
Loop time of 24.3409 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.550 ns/day, 6.761 hours/ns, 41.083 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.965     | 23.965     | 23.965     |   0.0 | 98.46
Neigh   | 0.21051    | 0.21051    | 0.21051    |   0.0 |  0.86
Comm    | 0.049545   | 0.049545   | 0.049545   |   0.0 |  0.20
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.10221    | 0.10221    | 0.10221    |   0.0 |  0.42
Other   |            | 0.01355    |            |       |  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:  862870 ave 862870 max 862870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 862870
Ave neighs/atom = 431.435
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 = 333.125657502955, Press = -1.63860629501052
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   -3313.6071   -3313.6071   -3399.6055   -3399.6055    332.82247    332.82247    130799.51    130799.51    104.56873    104.56873 
   10000   -3316.1804   -3316.1804   -3402.2644   -3402.2644    333.15409    333.15409    130864.59    130864.59    5.0921404    5.0921404 
Loop time of 25.8212 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.346 ns/day, 7.173 hours/ns, 38.728 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.469     | 25.469     | 25.469     |   0.0 | 98.63
Neigh   | 0.117      | 0.117      | 0.117      |   0.0 |  0.45
Comm    | 0.049658   | 0.049658   | 0.049658   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17248    | 0.17248    | 0.17248    |   0.0 |  0.67
Other   |            | 0.01353    |            |       |  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:  865752 ave 865752 max 865752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865752
Ave neighs/atom = 432.876
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 = 333.2881132053, Press = -0.34351650637443
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   -3316.1804   -3316.1804   -3402.2644   -3402.2644    333.15409    333.15409    130864.59    130864.59    5.0921404    5.0921404 
   11000   -3312.6484   -3312.6484    -3399.116    -3399.116    334.63844    334.63844    131271.34    131271.34   -196.36188   -196.36188 
Loop time of 26.9825 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.202 ns/day, 7.495 hours/ns, 37.061 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.657     | 26.657     | 26.657     |   0.0 | 98.79
Neigh   | 0.12744    | 0.12744    | 0.12744    |   0.0 |  0.47
Comm    | 0.07017    | 0.07017    | 0.07017    |   0.0 |  0.26
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.11446    | 0.11446    | 0.11446    |   0.0 |  0.42
Other   |            | 0.01371    |            |       |  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:  867690 ave 867690 max 867690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867690
Ave neighs/atom = 433.845
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 = 333.024405258115, Press = 0.272516847211862
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   -3312.6484   -3312.6484    -3399.116    -3399.116    334.63844    334.63844    131271.34    131271.34   -196.36188   -196.36188 
   12000   -3313.8813   -3313.8813   -3399.5382   -3399.5382    331.50099    331.50099    131430.58    131430.58   -330.31864   -330.31864 
Loop time of 24.7975 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.484 ns/day, 6.888 hours/ns, 40.327 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.532     | 24.532     | 24.532     |   0.0 | 98.93
Neigh   | 0.12021    | 0.12021    | 0.12021    |   0.0 |  0.48
Comm    | 0.049484   | 0.049484   | 0.049484   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.082157   | 0.082157   | 0.082157   |   0.0 |  0.33
Other   |            | 0.01354    |            |       |  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:  868016 ave 868016 max 868016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868016
Ave neighs/atom = 434.008
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"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
130981.457022958

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0