# 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 6.363049507141113*${_u_distance}
variable latticeconst_converted equal 6.363049507141113*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.36304950714111
Lattice spacing in x,y,z = 6.36305 6.36305 6.36305
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (63.6305 63.6305 63.6305)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000790119 secs

variable mass_converted equal 72.64*${_u_mass}
variable mass_converted equal 72.64*1

# specify which KIM Model to use
pair_style    kim EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ge
mass          1 ${mass_converted}
mass          1 72.64

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 257629.687494866    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 257629.687494866/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 257629.687494866/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 257629.687494866/(1*1*${_u_distance})
variable      V0_metal equal 257629.687494866/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 257629.687494866*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 257629.687494866 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 = 5.54598
  ghost atom cutoff = 5.54598
  binsize = 2.77299, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.54598
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.243 | 4.243 | 4.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43291.766   -43291.766    -43574.19    -43574.19       273.15       273.15    257629.69    257629.69    1170.9057    1170.9057 
    1000   -42983.885   -42983.885   -43271.974   -43271.974    278.62903    278.62903    259383.48    259383.48    455.05459    455.05459 
Loop time of 19.3974 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.454 ns/day, 5.388 hours/ns, 51.553 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.636     | 18.636     | 18.636     |   0.0 | 96.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066843   | 0.066843   | 0.066843   |   0.0 |  0.34
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.63573    | 0.63573    | 0.63573    |   0.0 |  3.28
Other   |            | 0.05833    |            |       |  0.30

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.243 | 4.243 | 4.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -42983.885   -42983.885   -43271.974   -43271.974    278.62903    278.62903    259383.48    259383.48    455.05459    455.05459 
    2000    -42994.04    -42994.04   -43286.751   -43286.751    283.09945    283.09945    259628.71    259628.71    70.510156    70.510156 
Loop time of 18.5294 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.663 ns/day, 5.147 hours/ns, 53.968 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.71      | 17.71      | 17.71      |   0.0 | 95.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046792   | 0.046792   | 0.046792   |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.71466    | 0.71466    | 0.71466    |   0.0 |  3.86
Other   |            | 0.05796    |            |       |  0.31

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219666 ave 219666 max 219666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219666
Ave neighs/atom = 27.4582
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -42994.04    -42994.04   -43286.751   -43286.751    283.09945    283.09945    259628.71    259628.71    70.510156    70.510156 
    3000   -43009.489   -43009.489   -43285.642   -43285.642    267.08547    267.08547    259624.91    259624.91    40.865897    40.865897 
Loop time of 18.9019 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.571 ns/day, 5.251 hours/ns, 52.905 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.165     | 18.165     | 18.165     |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082492   | 0.082492   | 0.082492   |   0.0 |  0.44
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.55642    | 0.55642    | 0.55642    |   0.0 |  2.94
Other   |            | 0.09794    |            |       |  0.52

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220460 ave 220460 max 220460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220460
Ave neighs/atom = 27.5575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -43009.489   -43009.489   -43285.642   -43285.642    267.08547    267.08547    259624.91    259624.91    40.865897    40.865897 
    4000    -42995.74    -42995.74   -43278.596   -43278.596    273.56771    273.56771    259527.32    259527.32    189.16361    189.16361 
Loop time of 20.0736 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.304 ns/day, 5.576 hours/ns, 49.817 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.345     | 19.345     | 19.345     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.63
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.51443    | 0.51443    | 0.51443    |   0.0 |  2.56
Other   |            | 0.08771    |            |       |  0.44

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220042 ave 220042 max 220042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220042
Ave neighs/atom = 27.5053
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -42995.74    -42995.74   -43278.596   -43278.596    273.56771    273.56771    259527.32    259527.32    189.16361    189.16361 
    5000   -43005.064   -43005.064   -43289.296   -43289.296    274.89807    274.89807    259582.95    259582.95     182.7582     182.7582 
Loop time of 18.9666 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.555 ns/day, 5.269 hours/ns, 52.724 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.205     | 18.205     | 18.205     |   0.0 | 95.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066171   | 0.066171   | 0.066171   |   0.0 |  0.35
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.63709    | 0.63709    | 0.63709    |   0.0 |  3.36
Other   |            | 0.05839    |            |       |  0.31

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219864 ave 219864 max 219864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219864
Ave neighs/atom = 27.483
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 275.205279544105, Press = 175.085277108133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -43005.064   -43005.064   -43289.296   -43289.296    274.89807    274.89807    259582.95    259582.95     182.7582     182.7582 
    6000    -42995.09    -42995.09   -43280.173   -43280.173    275.72142    275.72142    259579.36    259579.36    184.95608    184.95608 
Loop time of 20.2012 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.277 ns/day, 5.611 hours/ns, 49.502 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.428     | 19.428     | 19.428     |   0.0 | 96.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088523   | 0.088523   | 0.088523   |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.60577    | 0.60577    | 0.60577    |   0.0 |  3.00
Other   |            | 0.07933    |            |       |  0.39

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220452 ave 220452 max 220452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220452
Ave neighs/atom = 27.5565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.256398970271, Press = 17.2825780711566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -42995.09    -42995.09   -43280.173   -43280.173    275.72142    275.72142    259579.36    259579.36    184.95608    184.95608 
    7000   -43005.156   -43005.156   -43285.456   -43285.456    271.09531    271.09531    259849.27    259849.27   -284.97351   -284.97351 
Loop time of 19.2979 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.477 ns/day, 5.361 hours/ns, 51.819 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.63      | 18.63      | 18.63      |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046108   | 0.046108   | 0.046108   |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.56376    | 0.56376    | 0.56376    |   0.0 |  2.92
Other   |            | 0.05753    |            |       |  0.30

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219888 ave 219888 max 219888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219888
Ave neighs/atom = 27.486
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.179108941445, Press = 5.93836176006913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -43005.156   -43005.156   -43285.456   -43285.456    271.09531    271.09531    259849.27    259849.27   -284.97351   -284.97351 
    8000   -42993.888   -42993.888    -43278.92    -43278.92    275.67219    275.67219    259919.77    259919.77     -294.387     -294.387 
Loop time of 19.8584 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.351 ns/day, 5.516 hours/ns, 50.357 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.104     | 19.104     | 19.104     |   0.0 | 96.20
Neigh   | 0.030161   | 0.030161   | 0.030161   |   0.0 |  0.15
Comm    | 0.14623    | 0.14623    | 0.14623    |   0.0 |  0.74
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.52064    | 0.52064    | 0.52064    |   0.0 |  2.62
Other   |            | 0.05733    |            |       |  0.29

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219884 ave 219884 max 219884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219884
Ave neighs/atom = 27.4855
Neighbor list builds = 1
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 = 273.206488045301, Press = -2.64072574810643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -42993.888   -42993.888    -43278.92    -43278.92    275.67219    275.67219    259919.77    259919.77     -294.387     -294.387 
    9000   -43002.265   -43002.265   -43286.339   -43286.339     274.7455     274.7455    259699.69    259699.69     25.42325     25.42325 
Loop time of 18.9606 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.557 ns/day, 5.267 hours/ns, 52.741 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.317     | 18.317     | 18.317     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12672    | 0.12672    | 0.12672    |   0.0 |  0.67
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.45982    | 0.45982    | 0.45982    |   0.0 |  2.43
Other   |            | 0.05715    |            |       |  0.30

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219866 ave 219866 max 219866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219866
Ave neighs/atom = 27.4833
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.25092068983, Press = -0.654777199714559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -43002.265   -43002.265   -43286.339   -43286.339     274.7455     274.7455    259699.69    259699.69     25.42325     25.42325 
   10000    -43003.18    -43003.18   -43286.988   -43286.988    274.48848    274.48848    259809.48    259809.48   -146.07047   -146.07047 
Loop time of 18.8787 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.577 ns/day, 5.244 hours/ns, 52.970 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.187     | 18.187     | 18.187     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10573    | 0.10573    | 0.10573    |   0.0 |  0.56
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.50759    | 0.50759    | 0.50759    |   0.0 |  2.69
Other   |            | 0.07796    |            |       |  0.41

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220094 ave 220094 max 220094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220094
Ave neighs/atom = 27.5117
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.136225062894, Press = 1.18985184976238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -43003.18    -43003.18   -43286.988   -43286.988    274.48848    274.48848    259809.48    259809.48   -146.07047   -146.07047 
   11000   -42998.742   -42998.742   -43282.781   -43282.781    274.71194    274.71194    259839.98    259839.98   -206.14946   -206.14946 
Loop time of 20.3366 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.248 ns/day, 5.649 hours/ns, 49.172 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.474     | 19.474     | 19.474     |   0.0 | 95.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085607   | 0.085607   | 0.085607   |   0.0 |  0.42
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.69923    | 0.69923    | 0.69923    |   0.0 |  3.44
Other   |            | 0.07784    |            |       |  0.38

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220214 ave 220214 max 220214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220214
Ave neighs/atom = 27.5267
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.097785754826, Press = -0.238923118112934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -42998.742   -42998.742   -43282.781   -43282.781    274.71194    274.71194    259839.98    259839.98   -206.14946   -206.14946 
   12000    -42998.58    -42998.58   -43281.772   -43281.772    273.89231    273.89231    259779.01    259779.01   -146.83917   -146.83917 
Loop time of 20.227 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.272 ns/day, 5.619 hours/ns, 49.439 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.455     | 19.455     | 19.455     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14636    | 0.14636    | 0.14636    |   0.0 |  0.72
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.5687     | 0.5687     | 0.5687     |   0.0 |  2.81
Other   |            | 0.05706    |            |       |  0.28

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220170 ave 220170 max 220170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220170
Ave neighs/atom = 27.5212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.12012805339, Press = 0.867258299590459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -42998.58    -42998.58   -43281.772   -43281.772    273.89231    273.89231    259779.01    259779.01   -146.83917   -146.83917 
   13000   -43003.148   -43003.148   -43278.106   -43278.106     265.9295     265.9295    259697.94    259697.94   -110.35238   -110.35238 
Loop time of 20.136 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.291 ns/day, 5.593 hours/ns, 49.662 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.425     | 19.425     | 19.425     |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14491    | 0.14491    | 0.14491    |   0.0 |  0.72
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4899     | 0.4899     | 0.4899     |   0.0 |  2.43
Other   |            | 0.07627    |            |       |  0.38

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219836 ave 219836 max 219836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219836
Ave neighs/atom = 27.4795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.018932620907, Press = -0.410596862241703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -43003.148   -43003.148   -43278.106   -43278.106     265.9295     265.9295    259697.94    259697.94   -110.35238   -110.35238 
   14000   -42999.055   -42999.055   -43282.953   -43282.953    274.57499    274.57499    259681.26    259681.26    50.848294    50.848294 
Loop time of 20.0599 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.307 ns/day, 5.572 hours/ns, 49.851 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.264     | 19.264     | 19.264     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12471    | 0.12471    | 0.12471    |   0.0 |  0.62
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.63525    | 0.63525    | 0.63525    |   0.0 |  3.17
Other   |            | 0.03566    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219746 ave 219746 max 219746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219746
Ave neighs/atom = 27.4683
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.07748685396, Press = 0.712761322416723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -42999.055   -42999.055   -43282.953   -43282.953    274.57499    274.57499    259681.26    259681.26    50.848294    50.848294 
   15000    -43004.34    -43004.34   -43282.904   -43282.904    269.41772    269.41772    259646.04    259646.04    48.799739    48.799739 
Loop time of 18.3969 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.696 ns/day, 5.110 hours/ns, 54.357 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.718     | 17.718     | 17.718     |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085019   | 0.085019   | 0.085019   |   0.0 |  0.46
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.53691    | 0.53691    | 0.53691    |   0.0 |  2.92
Other   |            | 0.05674    |            |       |  0.31

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  219968 ave 219968 max 219968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219968
Ave neighs/atom = 27.496
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.999668569439, Press = 0.489478043764278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -43004.34    -43004.34   -43282.904   -43282.904    269.41772    269.41772    259646.04    259646.04    48.799739    48.799739 
   16000   -43002.325   -43002.325   -43283.491   -43283.491    271.93286    271.93286    259658.22    259658.22    9.3486198    9.3486198 
Loop time of 20.4438 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.226 ns/day, 5.679 hours/ns, 48.915 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.682     | 19.682     | 19.682     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066272   | 0.066272   | 0.066272   |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.63832    | 0.63832    | 0.63832    |   0.0 |  3.12
Other   |            | 0.05726    |            |       |  0.28

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220006 ave 220006 max 220006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220006
Ave neighs/atom = 27.5008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.008656300262, Press = -0.612939469372288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -43002.325   -43002.325   -43283.491   -43283.491    271.93286    271.93286    259658.22    259658.22    9.3486198    9.3486198 
   17000   -43001.984   -43001.984   -43282.622   -43282.622      271.422      271.422    259539.12    259539.12    229.00238    229.00238 
Loop time of 18.5098 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.668 ns/day, 5.142 hours/ns, 54.025 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.59      | 17.59      | 17.59      |   0.0 | 95.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11584    | 0.11584    | 0.11584    |   0.0 |  0.63
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.74765    | 0.74765    | 0.74765    |   0.0 |  4.04
Other   |            | 0.05639    |            |       |  0.30

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  220020 ave 220020 max 220020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220020
Ave neighs/atom = 27.5025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
259688.820516374

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0