# 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 5.5721513450145785*${_u_distance}
variable latticeconst_converted equal 5.5721513450145785*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.57215134501458
Lattice spacing in x,y,z = 5.57215 5.57215 5.57215
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205028 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173009.006140434    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173009.006140434*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173009.006140434 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 = 16.0067
  ghost atom cutoff = 16.0067
  binsize = 8.00335, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.0067
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7187.6206   -7187.6206    -7328.815    -7328.815       273.15       273.15    173009.01    173009.01    871.69732    871.69732 
    1000   -7032.9129   -7032.9129   -7176.4517   -7176.4517    277.68558    277.68558    176344.55    176344.55   -28.900507   -28.900507 
Loop time of 73.8408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.511 hours/ns, 13.543 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.1       | 73.1       | 73.1       |   0.0 | 99.00
Neigh   | 0.23421    | 0.23421    | 0.23421    |   0.0 |  0.32
Comm    | 0.14789    | 0.14789    | 0.14789    |   0.0 |  0.20
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29676    | 0.29676    | 0.29676    |   0.0 |  0.40
Other   |            | 0.06175    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51707e+06 ave 1.51707e+06 max 1.51707e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517070
Ave neighs/atom = 379.267
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7032.9129   -7032.9129   -7176.4517   -7176.4517    277.68558    277.68558    176344.55    176344.55   -28.900507   -28.900507 
    2000   -7051.2797   -7051.2797   -7186.7251   -7186.7251    262.02822    262.02822    176199.33    176199.33   -112.78335   -112.78335 
Loop time of 68.6026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.056 hours/ns, 14.577 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.618     | 67.618     | 67.618     |   0.0 | 98.56
Neigh   | 0.45915    | 0.45915    | 0.45915    |   0.0 |  0.67
Comm    | 0.0888     | 0.0888     | 0.0888     |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3749     | 0.3749     | 0.3749     |   0.0 |  0.55
Other   |            | 0.06165    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51798e+06 ave 1.51798e+06 max 1.51798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517976
Ave neighs/atom = 379.494
Neighbor list builds = 7
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7051.2797   -7051.2797   -7186.7251   -7186.7251    262.02822    262.02822    176199.33    176199.33   -112.78335   -112.78335 
    3000   -7035.1635   -7035.1635   -7179.5516   -7179.5516    279.32849    279.32849    176302.92    176302.92    -27.67547    -27.67547 
Loop time of 68.2736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.265 ns/day, 18.965 hours/ns, 14.647 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.571     | 67.571     | 67.571     |   0.0 | 98.97
Neigh   | 0.31701    | 0.31701    | 0.31701    |   0.0 |  0.46
Comm    | 0.12819    | 0.12819    | 0.12819    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2156     | 0.2156     | 0.2156     |   0.0 |  0.32
Other   |            | 0.04149    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51903e+06 ave 1.51903e+06 max 1.51903e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519030
Ave neighs/atom = 379.757
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7035.1635   -7035.1635   -7179.5516   -7179.5516    279.32849    279.32849    176302.92    176302.92    -27.67547    -27.67547 
    4000   -7045.8215   -7045.8215   -7187.1765   -7187.1765    273.46084    273.46084    175963.67    175963.67    129.34869    129.34869 
Loop time of 64.8644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.018 hours/ns, 15.417 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.869     | 63.869     | 63.869     |   0.0 | 98.46
Neigh   | 0.53227    | 0.53227    | 0.53227    |   0.0 |  0.82
Comm    | 0.14763    | 0.14763    | 0.14763    |   0.0 |  0.23
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.27444    | 0.27444    | 0.27444    |   0.0 |  0.42
Other   |            | 0.04151    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51854e+06 ave 1.51854e+06 max 1.51854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518536
Ave neighs/atom = 379.634
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7045.8215   -7045.8215   -7187.1765   -7187.1765    273.46084    273.46084    175963.67    175963.67    129.34869    129.34869 
    5000   -7042.0316   -7042.0316   -7178.5131   -7178.5131    264.03275    264.03275    176096.56    176096.56    112.46851    112.46851 
Loop time of 68.5807 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.050 hours/ns, 14.581 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.612     | 67.612     | 67.612     |   0.0 | 98.59
Neigh   | 0.53347    | 0.53347    | 0.53347    |   0.0 |  0.78
Comm    | 0.087886   | 0.087886   | 0.087886   |   0.0 |  0.13
Output  | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 |   0.0 |  0.00
Modify  | 0.30576    | 0.30576    | 0.30576    |   0.0 |  0.45
Other   |            | 0.04165    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5185e+06 ave 1.5185e+06 max 1.5185e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518502
Ave neighs/atom = 379.625
Neighbor list builds = 7
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 = 274.06693276818, Press = -125.878583015274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7042.0316   -7042.0316   -7178.5131   -7178.5131    264.03275    264.03275    176096.56    176096.56    112.46851    112.46851 
    6000   -7041.7006   -7041.7006   -7185.0298   -7185.0298    277.28001    277.28001    176522.59    176522.59   -329.09467   -329.09467 
Loop time of 76.0688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.136 ns/day, 21.130 hours/ns, 13.146 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.799     | 74.799     | 74.799     |   0.0 | 98.33
Neigh   | 0.61568    | 0.61568    | 0.61568    |   0.0 |  0.81
Comm    | 0.10829    | 0.10829    | 0.10829    |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.52431    | 0.52431    | 0.52431    |   0.0 |  0.69
Other   |            | 0.02135    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51835e+06 ave 1.51835e+06 max 1.51835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518354
Ave neighs/atom = 379.589
Neighbor list builds = 7
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 = 273.780637432386, Press = -10.0475964380043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7041.7006   -7041.7006   -7185.0298   -7185.0298    277.28001    277.28001    176522.59    176522.59   -329.09467   -329.09467 
    7000   -7041.0928   -7041.0928   -7182.4126   -7182.4126    273.39265    273.39265    176331.74    176331.74   -127.27087   -127.27087 
Loop time of 75.2965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.147 ns/day, 20.916 hours/ns, 13.281 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.101     | 74.101     | 74.101     |   0.0 | 98.41
Neigh   | 0.57225    | 0.57225    | 0.57225    |   0.0 |  0.76
Comm    | 0.16045    | 0.16045    | 0.16045    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42145    | 0.42145    | 0.42145    |   0.0 |  0.56
Other   |            | 0.04181    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519530
Ave neighs/atom = 379.882
Neighbor list builds = 7
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 = 273.145989045522, Press = 5.40978174625618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7041.0928   -7041.0928   -7182.4126   -7182.4126    273.39265    273.39265    176331.74    176331.74   -127.27087   -127.27087 
    8000   -7041.2105   -7041.2105   -7184.4941   -7184.4941    277.19192    277.19192    175878.73    175878.73    275.11063    275.11063 
Loop time of 81.7723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.057 ns/day, 22.715 hours/ns, 12.229 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.536     | 80.536     | 80.536     |   0.0 | 98.49
Neigh   | 0.6023     | 0.6023     | 0.6023     |   0.0 |  0.74
Comm    | 0.1689     | 0.1689     | 0.1689     |   0.0 |  0.21
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.39358    | 0.39358    | 0.39358    |   0.0 |  0.48
Other   |            | 0.07169    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5167e+06 ave 1.5167e+06 max 1.5167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516702
Ave neighs/atom = 379.175
Neighbor list builds = 7
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 = 273.473749159827, Press = 0.249744968181869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7041.2105   -7041.2105   -7184.4941   -7184.4941    277.19192    277.19192    175878.73    175878.73    275.11063    275.11063 
    9000   -7042.5633   -7042.5633   -7184.8252   -7184.8252    275.21543    275.21543    176135.79    176135.79    21.657379    21.657379 
Loop time of 85.7883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.830 hours/ns, 11.657 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.484     | 84.484     | 84.484     |   0.0 | 98.48
Neigh   | 0.61637    | 0.61637    | 0.61637    |   0.0 |  0.72
Comm    | 0.14894    | 0.14894    | 0.14894    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46188    | 0.46188    | 0.46188    |   0.0 |  0.54
Other   |            | 0.07664    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51732e+06 ave 1.51732e+06 max 1.51732e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517322
Ave neighs/atom = 379.33
Neighbor list builds = 7
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 = 273.443703500098, Press = -2.75625414191085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7042.5633   -7042.5633   -7184.8252   -7184.8252    275.21543    275.21543    176135.79    176135.79    21.657379    21.657379 
   10000   -7041.2144   -7041.2144   -7181.6346   -7181.6346    271.65224    271.65224    176333.76    176333.76   -121.62938   -121.62938 
Loop time of 82.5779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.046 ns/day, 22.938 hours/ns, 12.110 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.302     | 81.302     | 81.302     |   0.0 | 98.45
Neigh   | 0.64164    | 0.64164    | 0.64164    |   0.0 |  0.78
Comm    | 0.18924    | 0.18924    | 0.18924    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34316    | 0.34316    | 0.34316    |   0.0 |  0.42
Other   |            | 0.1019     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51822e+06 ave 1.51822e+06 max 1.51822e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518216
Ave neighs/atom = 379.554
Neighbor list builds = 7
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 = 273.619092114116, Press = -1.28499444346323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7041.2144   -7041.2144   -7181.6346   -7181.6346    271.65224    271.65224    176333.76    176333.76   -121.62938   -121.62938 
   11000   -7044.6189   -7044.6189   -7185.0632   -7185.0632    271.69909    271.69909    176223.87    176223.87   -76.473844   -76.473844 
Loop time of 80.1058 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.079 ns/day, 22.252 hours/ns, 12.483 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.975     | 78.975     | 78.975     |   0.0 | 98.59
Neigh   | 0.45733    | 0.45733    | 0.45733    |   0.0 |  0.57
Comm    | 0.24884    | 0.24884    | 0.24884    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38305    | 0.38305    | 0.38305    |   0.0 |  0.48
Other   |            | 0.04166    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51682e+06 ave 1.51682e+06 max 1.51682e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516824
Ave neighs/atom = 379.206
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 = 273.881561087373, Press = -0.0520539158118158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7044.6189   -7044.6189   -7185.0632   -7185.0632    271.69909    271.69909    176223.87    176223.87   -76.473844   -76.473844 
   12000   -7046.6042   -7046.6042   -7185.2064   -7185.2064    268.13547    268.13547    175891.59    175891.59    214.53844    214.53844 
Loop time of 78.2654 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.740 hours/ns, 12.777 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.49      | 77.49      | 77.49      |   0.0 | 99.01
Neigh   | 0.19996    | 0.19996    | 0.19996    |   0.0 |  0.26
Comm    | 0.16847    | 0.16847    | 0.16847    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3411     | 0.3411     | 0.3411     |   0.0 |  0.44
Other   |            | 0.06576    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51875e+06 ave 1.51875e+06 max 1.51875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518748
Ave neighs/atom = 379.687
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.743361770326, Press = 0.394152327229003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7046.6042   -7046.6042   -7185.2064   -7185.2064    268.13547    268.13547    175891.59    175891.59    214.53844    214.53844 
   13000   -7040.0549   -7040.0549    -7181.649    -7181.649    273.92341    273.92341    175936.58    175936.58    241.13986    241.13986 
Loop time of 76.1801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.161 hours/ns, 13.127 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.604     | 74.604     | 74.604     |   0.0 | 97.93
Neigh   | 0.83235    | 0.83235    | 0.83235    |   0.0 |  1.09
Comm    | 0.21065    | 0.21065    | 0.21065    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49064    | 0.49064    | 0.49064    |   0.0 |  0.64
Other   |            | 0.04193    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519272
Ave neighs/atom = 379.818
Neighbor list builds = 8
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 = 273.478425486322, Press = -2.17966687397609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7040.0549   -7040.0549    -7181.649    -7181.649    273.92341    273.92341    175936.58    175936.58    241.13986    241.13986 
   14000   -7046.9718   -7046.9718   -7186.8459   -7186.8459    270.59601    270.59601     176403.6     176403.6   -272.94993   -272.94993 
Loop time of 70.6859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.635 hours/ns, 14.147 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.582     | 69.582     | 69.582     |   0.0 | 98.44
Neigh   | 0.60214    | 0.60214    | 0.60214    |   0.0 |  0.85
Comm    | 0.21893    | 0.21893    | 0.21893    |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24092    | 0.24092    | 0.24092    |   0.0 |  0.34
Other   |            | 0.04186    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519124
Ave neighs/atom = 379.781
Neighbor list builds = 7
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 = 273.379252396896, Press = -1.66031416513412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7046.9718   -7046.9718   -7186.8459   -7186.8459    270.59601    270.59601     176403.6     176403.6   -272.94993   -272.94993 
   15000   -7039.5163   -7039.5163   -7183.0207   -7183.0207    277.61917    277.61917    176367.23    176367.23   -157.01994   -157.01994 
Loop time of 66.8372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.293 ns/day, 18.566 hours/ns, 14.962 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.769     | 65.769     | 65.769     |   0.0 | 98.40
Neigh   | 0.43485    | 0.43485    | 0.43485    |   0.0 |  0.65
Comm    | 0.16929    | 0.16929    | 0.16929    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40168    | 0.40168    | 0.40168    |   0.0 |  0.60
Other   |            | 0.06199    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519578
Ave neighs/atom = 379.894
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"
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
176177.780382326

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0