# 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 4.935544818639755*${_u_distance}
variable latticeconst_converted equal 4.935544818639755*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93554481863976
Lattice spacing in x,y,z = 4.93554 4.93554 4.93554
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000344038 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 120227.910676901    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120227.910676901*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120227.910676901 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 = 14.1002
  ghost atom cutoff = 14.1002
  binsize = 7.0501, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.1002
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
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 
       0    -7999.246    -7999.246   -8140.4403   -8140.4403       273.15       273.15    120227.91    120227.91     1254.371     1254.371 
    1000   -7840.6942   -7840.6942   -7982.5629   -7982.5629    274.45461    274.45461    121900.93    121900.93    738.32562    738.32562 
Loop time of 55.5984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.554 ns/day, 15.444 hours/ns, 17.986 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.157     | 55.157     | 55.157     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10546    | 0.10546    | 0.10546    |   0.0 |  0.19
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31384    | 0.31384    | 0.31384    |   0.0 |  0.56
Other   |            | 0.02222    |            |       |  0.04

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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7840.6942   -7840.6942   -7982.5629   -7982.5629    274.45461    274.45461    121900.93    121900.93    738.32562    738.32562 
    2000   -7865.8309   -7865.8309   -8000.5714   -8000.5714     260.6647     260.6647     121831.1     121831.1    292.22095    292.22095 
Loop time of 51.2592 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.239 hours/ns, 19.509 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.788     | 50.788     | 50.788     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12476    | 0.12476    | 0.12476    |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30427    | 0.30427    | 0.30427    |   0.0 |  0.59
Other   |            | 0.04233    |            |       |  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:  1.50671e+06 ave 1.50671e+06 max 1.50671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506712
Ave neighs/atom = 376.678
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7865.8309   -7865.8309   -8000.5714   -8000.5714     260.6647     260.6647     121831.1     121831.1    292.22095    292.22095 
    3000   -7850.3323   -7850.3323   -7996.0154   -7996.0154    281.83384    281.83384    122004.67    122004.67   -42.984027   -42.984027 
Loop time of 52.4422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.648 ns/day, 14.567 hours/ns, 19.069 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.997     | 51.997     | 51.997     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12732    | 0.12732    | 0.12732    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27502    | 0.27502    | 0.27502    |   0.0 |  0.52
Other   |            | 0.04233    |            |       |  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:  1.50727e+06 ave 1.50727e+06 max 1.50727e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507272
Ave neighs/atom = 376.818
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7850.3323   -7850.3323   -7996.0154   -7996.0154    281.83384    281.83384    122004.67    122004.67   -42.984027   -42.984027 
    4000   -7855.1807   -7855.1807   -7994.9491   -7994.9491    270.39147    270.39147    122029.56    122029.56   -125.64149   -125.64149 
Loop time of 55.5095 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.419 hours/ns, 18.015 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.159     | 55.159     | 55.159     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15452    | 0.15452    | 0.15452    |   0.0 |  0.28
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.17359    | 0.17359    | 0.17359    |   0.0 |  0.31
Other   |            | 0.02218    |            |       |  0.04

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:  1.50614e+06 ave 1.50614e+06 max 1.50614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506136
Ave neighs/atom = 376.534
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7855.1807   -7855.1807   -7994.9491   -7994.9491    270.39147    270.39147    122029.56    122029.56   -125.64149   -125.64149 
    5000   -7852.5664   -7852.5664   -7997.0384   -7997.0384    279.49099    279.49099    122061.55    122061.55   -271.86542   -271.86542 
Loop time of 54.5039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.585 ns/day, 15.140 hours/ns, 18.347 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.944     | 53.944     | 53.944     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1846     | 0.1846     | 0.1846     |   0.0 |  0.34
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.30261    | 0.30261    | 0.30261    |   0.0 |  0.56
Other   |            | 0.07232    |            |       |  0.13

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:  1.50629e+06 ave 1.50629e+06 max 1.50629e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506286
Ave neighs/atom = 376.572
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 = 276.474458423363, Press = 31.0366328777238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7852.5664   -7852.5664   -7997.0384   -7997.0384    279.49099    279.49099    122061.55    122061.55   -271.86542   -271.86542 
    6000   -7858.1807   -7858.1807   -7996.1709   -7996.1709    266.95147    266.95147    121989.99    121989.99   -75.437008   -75.437008 
Loop time of 50.7213 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.703 ns/day, 14.089 hours/ns, 19.716 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.226     | 50.226     | 50.226     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13459    | 0.13459    | 0.13459    |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31871    | 0.31871    | 0.31871    |   0.0 |  0.63
Other   |            | 0.04223    |            |       |  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:  1.50603e+06 ave 1.50603e+06 max 1.50603e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506034
Ave neighs/atom = 376.509
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 = 272.855333550961, Press = 10.1062272504149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7858.1807   -7858.1807   -7996.1709   -7996.1709    266.95147    266.95147    121989.99    121989.99   -75.437008   -75.437008 
    7000   -7858.3582   -7858.3582   -7996.1959   -7996.1959    266.65647    266.65647     122084.7     122084.7   -399.17095   -399.17095 
Loop time of 51.9748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.662 ns/day, 14.437 hours/ns, 19.240 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.648     | 51.648     | 51.648     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066042   | 0.066042   | 0.066042   |   0.0 |  0.13
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.21848    | 0.21848    | 0.21848    |   0.0 |  0.42
Other   |            | 0.04222    |            |       |  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:  1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506332
Ave neighs/atom = 376.583
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 = 273.351786192095, Press = 1.31880684519697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7858.3582   -7858.3582   -7996.1959   -7996.1959    266.65647    266.65647     122084.7     122084.7   -399.17095   -399.17095 
    8000   -7854.5275   -7854.5275   -7996.6801   -7996.6801    275.00388    275.00388    122102.75    122102.75   -421.97413   -421.97413 
Loop time of 54.7205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.579 ns/day, 15.200 hours/ns, 18.275 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.16      | 54.16      | 54.16      |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14417    | 0.14417    | 0.14417    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37408    | 0.37408    | 0.37408    |   0.0 |  0.68
Other   |            | 0.04197    |            |       |  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:  1.50603e+06 ave 1.50603e+06 max 1.50603e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506030
Ave neighs/atom = 376.507
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 = 273.268667069492, Press = 5.01260921488024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7854.5275   -7854.5275   -7996.6801   -7996.6801    275.00388    275.00388    122102.75    122102.75   -421.97413   -421.97413 
    9000   -7851.9306   -7851.9306   -7993.0467   -7993.0467    272.99867    272.99867    122156.66    122156.66   -495.40318   -495.40318 
Loop time of 51.0455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.693 ns/day, 14.179 hours/ns, 19.590 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.507     | 50.507     | 50.507     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08438    | 0.08438    | 0.08438    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41617    | 0.41617    | 0.41617    |   0.0 |  0.82
Other   |            | 0.03772    |            |       |  0.07

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:  1.50573e+06 ave 1.50573e+06 max 1.50573e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505726
Ave neighs/atom = 376.432
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 = 273.246671268202, Press = 1.25895080691364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7851.9306   -7851.9306   -7993.0467   -7993.0467    272.99867    272.99867    122156.66    122156.66   -495.40318   -495.40318 
   10000   -7851.2301   -7851.2301   -7993.6364   -7993.6364    275.49466    275.49466    122176.63    122176.63   -575.95083   -575.95083 
Loop time of 51.294 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.684 ns/day, 14.248 hours/ns, 19.495 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.92      | 50.92      | 50.92      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073774   | 0.073774   | 0.073774   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25826    | 0.25826    | 0.25826    |   0.0 |  0.50
Other   |            | 0.04219    |            |       |  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:  1.5052e+06 ave 1.5052e+06 max 1.5052e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505196
Ave neighs/atom = 376.299
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 = 273.398744689595, Press = 0.869855689150408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7851.2301   -7851.2301   -7993.6364   -7993.6364    275.49466    275.49466    122176.63    122176.63   -575.95083   -575.95083 
   11000   -7852.5968   -7852.5968   -7995.5025   -7995.5025    276.46077    276.46077     122241.5     122241.5   -846.63593   -846.63593 
Loop time of 48.9755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.764 ns/day, 13.604 hours/ns, 20.418 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.569     | 48.569     | 48.569     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1247     | 0.1247     | 0.1247     |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25912    | 0.25912    | 0.25912    |   0.0 |  0.53
Other   |            | 0.02216    |            |       |  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:  1.50533e+06 ave 1.50533e+06 max 1.50533e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505326
Ave neighs/atom = 376.332
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 = 273.38335152729, Press = 0.0307456208960075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7852.5968   -7852.5968   -7995.5025   -7995.5025    276.46077    276.46077     122241.5     122241.5   -846.63593   -846.63593 
   12000   -7855.7574   -7855.7574   -7994.5269   -7994.5269    268.45911    268.45911    122213.75    122213.75   -749.07534   -749.07534 
Loop time of 44.7303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.425 hours/ns, 22.356 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.393     | 44.393     | 44.393     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094917   | 0.094917   | 0.094917   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22007    | 0.22007    | 0.22007    |   0.0 |  0.49
Other   |            | 0.02216    |            |       |  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:  1.50504e+06 ave 1.50504e+06 max 1.50504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505040
Ave neighs/atom = 376.26
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 = 273.386038807154, Press = -0.377589358139537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7855.7574   -7855.7574   -7994.5269   -7994.5269    268.45911    268.45911    122213.75    122213.75   -749.07534   -749.07534 
   13000   -7852.1036   -7852.1036     -7994.46     -7994.46    275.39812    275.39812    122045.93    122045.93   -141.57748   -141.57748 
Loop time of 41.8587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.064 ns/day, 11.627 hours/ns, 23.890 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    | 41.533     | 41.533     | 41.533     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14518    | 0.14518    | 0.14518    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15865    | 0.15865    | 0.15865    |   0.0 |  0.38
Other   |            | 0.02203    |            |       |  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:  1.50517e+06 ave 1.50517e+06 max 1.50517e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505170
Ave neighs/atom = 376.293
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 = 273.274898254583, Press = -0.448280830717868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7852.1036   -7852.1036     -7994.46     -7994.46    275.39812    275.39812    122045.93    122045.93   -141.57748   -141.57748 
   14000   -7859.6331   -7859.6331   -7998.1518   -7998.1518    267.97382    267.97382    122005.92    122005.92   -174.89028   -174.89028 
Loop time of 38.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.243 ns/day, 10.700 hours/ns, 25.961 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.25      | 38.25      | 38.25      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085464   | 0.085464   | 0.085464   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16129    | 0.16129    | 0.16129    |   0.0 |  0.42
Other   |            | 0.02237    |            |       |  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:  1.50613e+06 ave 1.50613e+06 max 1.50613e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506126
Ave neighs/atom = 376.531
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 = 273.237005232431, Press = -0.860680070157739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7859.6331   -7859.6331   -7998.1518   -7998.1518    267.97382    267.97382    122005.92    122005.92   -174.89028   -174.89028 
   15000   -7853.9993   -7853.9993   -7994.2842   -7994.2842    271.39068    271.39068    121928.66    121928.66     237.0562     237.0562 
Loop time of 38.1226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.266 ns/day, 10.590 hours/ns, 26.231 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.796     | 37.796     | 37.796     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064388   | 0.064388   | 0.064388   |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23975    | 0.23975    | 0.23975    |   0.0 |  0.63
Other   |            | 0.02201    |            |       |  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:  1.50654e+06 ave 1.50654e+06 max 1.50654e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506536
Ave neighs/atom = 376.634
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
121984.629627529

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0