# 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 = 0.000240803 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -3407.0189   -3407.0189    -3487.934    -3487.934       313.15       313.15    127602.44    127602.44    677.31296    677.31296 
    1000   -3310.6852   -3310.6852   -3397.3675   -3397.3675    335.46913    335.46913    130789.62    130789.62    169.77533    169.77533 
Loop time of 26.3429 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.280 ns/day, 7.317 hours/ns, 37.961 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.042     | 26.042     | 26.042     |   0.0 | 98.86
Neigh   | 0.098267   | 0.098267   | 0.098267   |   0.0 |  0.37
Comm    | 0.070163   | 0.070163   | 0.070163   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.078724   | 0.078724   | 0.078724   |   0.0 |  0.30
Other   |            | 0.05349    |            |       |  0.20

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:  868462 ave 868462 max 868462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868462
Ave neighs/atom = 434.231
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   -3310.6852   -3310.6852   -3397.3675   -3397.3675    335.46913    335.46913    130789.62    130789.62    169.77533    169.77533 
    2000   -3318.6321   -3318.6321   -3398.8959   -3398.8959     310.6293     310.6293    131010.79    131010.79   -67.209626   -67.209626 
Loop time of 26.9189 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.210 ns/day, 7.477 hours/ns, 37.149 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    | 26.616     | 26.616     | 26.616     |   0.0 | 98.87
Neigh   | 0.11009    | 0.11009    | 0.11009    |   0.0 |  0.41
Comm    | 0.080761   | 0.080761   | 0.080761   |   0.0 |  0.30
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.098943   | 0.098943   | 0.098943   |   0.0 |  0.37
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:  868364 ave 868364 max 868364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868364
Ave neighs/atom = 434.182
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   -3318.6321   -3318.6321   -3398.8959   -3398.8959     310.6293     310.6293    131010.79    131010.79   -67.209626   -67.209626 
    3000   -3321.6954   -3321.6954    -3404.265    -3404.265    319.55299    319.55299    130935.73    130935.73   -98.719555   -98.719555 
Loop time of 27.5522 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.136 ns/day, 7.653 hours/ns, 36.295 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.228     | 27.228     | 27.228     |   0.0 | 98.82
Neigh   | 0.14195    | 0.14195    | 0.14195    |   0.0 |  0.52
Comm    | 0.069914   | 0.069914   | 0.069914   |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.098642   | 0.098642   | 0.098642   |   0.0 |  0.36
Other   |            | 0.01358    |            |       |  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:  866412 ave 866412 max 866412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866412
Ave neighs/atom = 433.206
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   -3321.6954   -3321.6954    -3404.265    -3404.265    319.55299    319.55299    130935.73    130935.73   -98.719555   -98.719555 
    4000   -3327.4791   -3327.4791   -3408.1411   -3408.1411    312.17047    312.17047    130665.42    130665.42    3.9281952    3.9281952 
Loop time of 27.0876 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.190 ns/day, 7.524 hours/ns, 36.917 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    | 26.821     | 26.821     | 26.821     |   0.0 | 99.01
Neigh   | 0.10419    | 0.10419    | 0.10419    |   0.0 |  0.38
Comm    | 0.049896   | 0.049896   | 0.049896   |   0.0 |  0.18
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.099059   | 0.099059   | 0.099059   |   0.0 |  0.37
Other   |            | 0.01377    |            |       |  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:  865920 ave 865920 max 865920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865920
Ave neighs/atom = 432.96
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   -3327.4791   -3327.4791   -3408.1411   -3408.1411    312.17047    312.17047    130665.42    130665.42    3.9281952    3.9281952 
    5000   -3325.7051   -3325.7051   -3406.6328   -3406.6328    313.19853    313.19853    130642.19    130642.19    39.464757    39.464757 
Loop time of 28.1733 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.067 ns/day, 7.826 hours/ns, 35.495 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.836     | 27.836     | 27.836     |   0.0 | 98.80
Neigh   | 0.1127     | 0.1127     | 0.1127     |   0.0 |  0.40
Comm    | 0.070267   | 0.070267   | 0.070267   |   0.0 |  0.25
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14039    | 0.14039    | 0.14039    |   0.0 |  0.50
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:  865248 ave 865248 max 865248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865248
Ave neighs/atom = 432.624
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 = 310.654634655126, Press = -18.3074544657884
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   -3325.7051   -3325.7051   -3406.6328   -3406.6328    313.19853    313.19853    130642.19    130642.19    39.464757    39.464757 
    6000   -3325.1022   -3325.1022   -3404.8979   -3404.8979    308.81759    308.81759    130528.22    130528.22    143.44229    143.44229 
Loop time of 26.541 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.255 ns/day, 7.373 hours/ns, 37.678 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    | 26.308     | 26.308     | 26.308     |   0.0 | 99.12
Neigh   | 0.08541    | 0.08541    | 0.08541    |   0.0 |  0.32
Comm    | 0.051111   | 0.051111   | 0.051111   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083004   | 0.083004   | 0.083004   |   0.0 |  0.31
Other   |            | 0.01375    |            |       |  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:  863596 ave 863596 max 863596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863596
Ave neighs/atom = 431.798
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 = 312.420234934133, Press = 5.98468046953693
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   -3325.1022   -3325.1022   -3404.8979   -3404.8979    308.81759    308.81759    130528.22    130528.22    143.44229    143.44229 
    7000   -3320.7055   -3320.7055   -3404.1225   -3404.1225    322.83246    322.83246    130840.38    130840.38   -24.293868   -24.293868 
Loop time of 25.4366 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.397 ns/day, 7.066 hours/ns, 39.313 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.093     | 25.093     | 25.093     |   0.0 | 98.65
Neigh   | 0.1768     | 0.1768     | 0.1768     |   0.0 |  0.70
Comm    | 0.070891   | 0.070891   | 0.070891   |   0.0 |  0.28
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.082507   | 0.082507   | 0.082507   |   0.0 |  0.32
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:  867008 ave 867008 max 867008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867008
Ave neighs/atom = 433.504
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 = 313.797993797376, Press = 3.60004220910633
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   -3320.7055   -3320.7055   -3404.1225   -3404.1225    322.83246    322.83246    130840.38    130840.38   -24.293868   -24.293868 
    8000   -3323.1909   -3323.1909   -3403.3136   -3403.3136     310.0829     310.0829    131209.15    131209.15   -291.31669   -291.31669 
Loop time of 25.3396 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.410 ns/day, 7.039 hours/ns, 39.464 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.009     | 25.009     | 25.009     |   0.0 | 98.69
Neigh   | 0.12516    | 0.12516    | 0.12516    |   0.0 |  0.49
Comm    | 0.069797   | 0.069797   | 0.069797   |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.12206    | 0.12206    | 0.12206    |   0.0 |  0.48
Other   |            | 0.014      |            |       |  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:  868560 ave 868560 max 868560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868560
Ave neighs/atom = 434.28
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 = 312.900716499187, Press = 3.03135725982699
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   -3323.1909   -3323.1909   -3403.3136   -3403.3136     310.0829     310.0829    131209.15    131209.15   -291.31669   -291.31669 
    9000   -3319.1817   -3319.1817   -3402.5772   -3402.5772    322.74932    322.74932    131191.61    131191.61   -237.42236   -237.42236 
Loop time of 24.3081 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.554 ns/day, 6.752 hours/ns, 41.139 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.022     | 24.022     | 24.022     |   0.0 | 98.82
Neigh   | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.50
Comm    | 0.049643   | 0.049643   | 0.049643   |   0.0 |  0.20
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.10213    | 0.10213    | 0.10213    |   0.0 |  0.42
Other   |            | 0.01348    |            |       |  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:  865620 ave 865620 max 865620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865620
Ave neighs/atom = 432.81
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 = 313.123310718721, Press = -2.04710671764049
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   -3319.1817   -3319.1817   -3402.5772   -3402.5772    322.74932    322.74932    131191.61    131191.61   -237.42236   -237.42236 
   10000   -3323.9289   -3323.9289   -3404.2243   -3404.2243    310.75152    310.75152    130586.32    130586.32    107.84422    107.84422 
Loop time of 25.4349 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.397 ns/day, 7.065 hours/ns, 39.316 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.157     | 25.157     | 25.157     |   0.0 | 98.91
Neigh   | 0.11152    | 0.11152    | 0.11152    |   0.0 |  0.44
Comm    | 0.070091   | 0.070091   | 0.070091   |   0.0 |  0.28
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.082637   | 0.082637   | 0.082637   |   0.0 |  0.32
Other   |            | 0.01372    |            |       |  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:  865466 ave 865466 max 865466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865466
Ave neighs/atom = 432.733
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 = 313.645947313776, Press = -1.52664323616461
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   -3323.9289   -3323.9289   -3404.2243   -3404.2243    310.75152    310.75152    130586.32    130586.32    107.84422    107.84422 
   11000   -3324.3247   -3324.3247   -3406.1662   -3406.1662     316.7349     316.7349    130622.74    130622.74    79.513741    79.513741 
Loop time of 26.865 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.216 ns/day, 7.462 hours/ns, 37.223 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.578     | 26.578     | 26.578     |   0.0 | 98.93
Neigh   | 0.14002    | 0.14002    | 0.14002    |   0.0 |  0.52
Comm    | 0.050162   | 0.050162   | 0.050162   |   0.0 |  0.19
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.083056   | 0.083056   | 0.083056   |   0.0 |  0.31
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:  866792 ave 866792 max 866792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866792
Ave neighs/atom = 433.396
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 = 313.721074767584, Press = 0.218557755973335
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   -3324.3247   -3324.3247   -3406.1662   -3406.1662     316.7349     316.7349    130622.74    130622.74    79.513741    79.513741 
   12000   -3324.1929   -3324.1929   -3405.0901   -3405.0901    313.08052    313.08052    130811.69    130811.69   -49.706027   -49.706027 
Loop time of 25.8636 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.341 ns/day, 7.184 hours/ns, 38.664 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.538     | 25.538     | 25.538     |   0.0 | 98.74
Neigh   | 0.14045    | 0.14045    | 0.14045    |   0.0 |  0.54
Comm    | 0.069769   | 0.069769   | 0.069769   |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.081736   | 0.081736   | 0.081736   |   0.0 |  0.32
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:  866342 ave 866342 max 866342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866342
Ave neighs/atom = 433.171
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 = 313.29301853219, Press = 0.852531983752098
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   -3324.1929   -3324.1929   -3405.0901   -3405.0901    313.08052    313.08052    130811.69    130811.69   -49.706027   -49.706027 
   13000   -3326.8709   -3326.8709   -3405.8208   -3405.8208    305.54438    305.54438    130941.56    130941.56   -172.60756   -172.60756 
Loop time of 24.087 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.587 ns/day, 6.691 hours/ns, 41.516 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.775     | 23.775     | 23.775     |   0.0 | 98.70
Neigh   | 0.10596    | 0.10596    | 0.10596    |   0.0 |  0.44
Comm    | 0.069868   | 0.069868   | 0.069868   |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.10266    | 0.10266    | 0.10266    |   0.0 |  0.43
Other   |            | 0.03367    |            |       |  0.14

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:  866948 ave 866948 max 866948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866948
Ave neighs/atom = 433.474
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 = 313.303062507448, Press = -0.895315145683746
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   -3326.8709   -3326.8709   -3405.8208   -3405.8208    305.54438    305.54438    130941.56    130941.56   -172.60756   -172.60756 
   14000   -3323.8732   -3323.8732   -3405.5668   -3405.5668    316.16259    316.16259    130505.76    130505.76    166.34043    166.34043 
Loop time of 20.9295 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.128 ns/day, 5.814 hours/ns, 47.779 timesteps/s
95.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.685     | 20.685     | 20.685     |   0.0 | 98.83
Neigh   | 0.099099   | 0.099099   | 0.099099   |   0.0 |  0.47
Comm    | 0.049736   | 0.049736   | 0.049736   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.082162   | 0.082162   | 0.082162   |   0.0 |  0.39
Other   |            | 0.01364    |            |       |  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:  865390 ave 865390 max 865390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 865390
Ave neighs/atom = 432.695
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 = 313.419969315339, Press = -1.9631769266841
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   -3323.8732   -3323.8732   -3405.5668   -3405.5668    316.16259    316.16259    130505.76    130505.76    166.34043    166.34043 
   15000   -3324.7404   -3324.7404   -3403.2692   -3403.2692    303.91452    303.91452     130203.2     130203.2    391.10954    391.10954 
Loop time of 22.259 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.882 ns/day, 6.183 hours/ns, 44.926 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.923     | 21.923     | 21.923     |   0.0 | 98.49
Neigh   | 0.16918    | 0.16918    | 0.16918    |   0.0 |  0.76
Comm    | 0.050629   | 0.050629   | 0.050629   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10279    | 0.10279    | 0.10279    |   0.0 |  0.46
Other   |            | 0.01363    |            |       |  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:  869632 ave 869632 max 869632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869632
Ave neighs/atom = 434.816
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 = 313.392999599774, Press = 0.519847448786372
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   -3324.7404   -3324.7404   -3403.2692   -3403.2692    303.91452    303.91452     130203.2     130203.2    391.10954    391.10954 
   16000   -3324.2301   -3324.2301   -3404.1238   -3404.1238    309.19696    309.19696    130749.33    130749.33   0.88338621   0.88338621 
Loop time of 22.1376 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.903 ns/day, 6.149 hours/ns, 45.172 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.867     | 21.867     | 21.867     |   0.0 | 98.78
Neigh   | 0.12568    | 0.12568    | 0.12568    |   0.0 |  0.57
Comm    | 0.049677   | 0.049677   | 0.049677   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.081972   | 0.081972   | 0.081972   |   0.0 |  0.37
Other   |            | 0.01341    |            |       |  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:  866214 ave 866214 max 866214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866214
Ave neighs/atom = 433.107
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 = 313.307050064588, Press = 0.872264926594835
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 
   16000   -3324.2301   -3324.2301   -3404.1238   -3404.1238    309.19696    309.19696    130749.33    130749.33   0.88338621   0.88338621 
   17000   -3322.4944   -3322.4944   -3404.4726   -3404.4726     317.2642     317.2642     130916.5     130916.5   -105.18351   -105.18351 
Loop time of 20.3213 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.252 ns/day, 5.645 hours/ns, 49.210 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.072     | 20.072     | 20.072     |   0.0 | 98.77
Neigh   | 0.099814   | 0.099814   | 0.099814   |   0.0 |  0.49
Comm    | 0.051339   | 0.051339   | 0.051339   |   0.0 |  0.25
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.084502   | 0.084502   | 0.084502   |   0.0 |  0.42
Other   |            | 0.01385    |            |       |  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:  863922 ave 863922 max 863922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 863922
Ave neighs/atom = 431.961
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
130770.426248932

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0