# 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 4.949355715513235*${_u_distance}
variable latticeconst_converted equal 4.949355715513235*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935571551324
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000496864 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 EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pb__MO_988703794028_000
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 121240.021422094    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.021422094*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.021422094 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.82562
  ghost atom cutoff = 9.82562
  binsize = 4.91281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.82562
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7918.1216   -7918.1216   -8079.9924   -8079.9924       313.15       313.15    121240.02    121240.02    1426.2861    1426.2861 
    1000   -7718.9494   -7718.9494   -7891.2256   -7891.2256    333.27987    333.27987    125534.38    125534.38    720.67416    720.67416 
Loop time of 21.3394 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.049 ns/day, 5.928 hours/ns, 46.862 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.865     | 20.865     | 20.865     |   0.0 | 97.78
Neigh   | 0.10746    | 0.10746    | 0.10746    |   0.0 |  0.50
Comm    | 0.10492    | 0.10492    | 0.10492    |   0.0 |  0.49
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.22169    | 0.22169    | 0.22169    |   0.0 |  1.04
Other   |            | 0.0401     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6265 ave 6265 max 6265 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:  534730 ave 534730 max 534730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534730
Ave neighs/atom = 133.683
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7718.9494   -7718.9494   -7891.2256   -7891.2256    333.27987    333.27987    125534.38    125534.38    720.67416    720.67416 
    2000    -7732.731    -7732.731    -7899.424    -7899.424    322.47898    322.47898    125556.36    125556.36   -37.930674   -37.930674 
Loop time of 19.5407 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.422 ns/day, 5.428 hours/ns, 51.175 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.047     | 19.047     | 19.047     |   0.0 | 97.47
Neigh   | 0.10724    | 0.10724    | 0.10724    |   0.0 |  0.55
Comm    | 0.085919   | 0.085919   | 0.085919   |   0.0 |  0.44
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.28078    | 0.28078    | 0.28078    |   0.0 |  1.44
Other   |            | 0.02003    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6220 ave 6220 max 6220 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:  534294 ave 534294 max 534294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534294
Ave neighs/atom = 133.573
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -7732.731    -7732.731    -7899.424    -7899.424    322.47898    322.47898    125556.36    125556.36   -37.930674   -37.930674 
    3000   -7736.2155   -7736.2155   -7897.8556   -7897.8556     312.7036     312.7036    125598.64    125598.64   -57.320356   -57.320356 
Loop time of 20.1305 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.292 ns/day, 5.592 hours/ns, 49.676 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.709     | 19.709     | 19.709     |   0.0 | 97.91
Neigh   | 0.095185   | 0.095185   | 0.095185   |   0.0 |  0.47
Comm    | 0.064874   | 0.064874   | 0.064874   |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24088    | 0.24088    | 0.24088    |   0.0 |  1.20
Other   |            | 0.02057    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6271 ave 6271 max 6271 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:  534008 ave 534008 max 534008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534008
Ave neighs/atom = 133.502
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7736.2155   -7736.2155   -7897.8556   -7897.8556     312.7036     312.7036    125598.64    125598.64   -57.320356   -57.320356 
    4000   -7739.9088   -7739.9088   -7901.4815   -7901.4815     312.5733     312.5733    125475.54    125475.54    35.667233    35.667233 
Loop time of 20.3831 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.239 ns/day, 5.662 hours/ns, 49.060 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.943     | 19.943     | 19.943     |   0.0 | 97.84
Neigh   | 0.1044     | 0.1044     | 0.1044     |   0.0 |  0.51
Comm    | 0.0649     | 0.0649     | 0.0649     |   0.0 |  0.32
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.2306     | 0.2306     | 0.2306     |   0.0 |  1.13
Other   |            | 0.03992    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6252 ave 6252 max 6252 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:  534406 ave 534406 max 534406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534406
Ave neighs/atom = 133.601
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7739.9088   -7739.9088   -7901.4815   -7901.4815     312.5733     312.5733    125475.54    125475.54    35.667233    35.667233 
    5000   -7745.1415   -7745.1415   -7904.4935   -7904.4935    308.27718    308.27718    125368.18    125368.18    179.11426    179.11426 
Loop time of 25.4856 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.390 ns/day, 7.079 hours/ns, 39.238 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    | 24.883     | 24.883     | 24.883     |   0.0 | 97.64
Neigh   | 0.12626    | 0.12626    | 0.12626    |   0.0 |  0.50
Comm    | 0.063788   | 0.063788   | 0.063788   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39254    | 0.39254    | 0.39254    |   0.0 |  1.54
Other   |            | 0.01959    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6187 ave 6187 max 6187 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:  534866 ave 534866 max 534866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534866
Ave neighs/atom = 133.716
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 310.684959604832, Press = -34.1230630090287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7745.1415   -7745.1415   -7904.4935   -7904.4935    308.27718    308.27718    125368.18    125368.18    179.11426    179.11426 
    6000   -7738.5717   -7738.5717   -7901.9888   -7901.9888    316.14132    316.14132    125721.36    125721.36   -768.45849   -768.45849 
Loop time of 25.1348 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.437 ns/day, 6.982 hours/ns, 39.785 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    | 24.655     | 24.655     | 24.655     |   0.0 | 98.09
Neigh   | 0.12447    | 0.12447    | 0.12447    |   0.0 |  0.50
Comm    | 0.077602   | 0.077602   | 0.077602   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23793    | 0.23793    | 0.23793    |   0.0 |  0.95
Other   |            | 0.03943    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6258 ave 6258 max 6258 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:  534018 ave 534018 max 534018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534018
Ave neighs/atom = 133.505
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.378363365195, Press = -3.17997035279912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7738.5717   -7738.5717   -7901.9888   -7901.9888    316.14132    316.14132    125721.36    125721.36   -768.45849   -768.45849 
    7000   -7742.2123   -7742.2123   -7905.6366   -7905.6366    316.15538    316.15538    125596.89    125596.89   -635.42517   -635.42517 
Loop time of 25.129 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.438 ns/day, 6.980 hours/ns, 39.795 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    | 24.548     | 24.548     | 24.548     |   0.0 | 97.69
Neigh   | 0.13587    | 0.13587    | 0.13587    |   0.0 |  0.54
Comm    | 0.10373    | 0.10373    | 0.10373    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30324    | 0.30324    | 0.30324    |   0.0 |  1.21
Other   |            | 0.03831    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6173 ave 6173 max 6173 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:  534908 ave 534908 max 534908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534908
Ave neighs/atom = 133.727
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.854832856751, Press = 7.74529985221865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7742.2123   -7742.2123   -7905.6366   -7905.6366    316.15538    316.15538    125596.89    125596.89   -635.42517   -635.42517 
    8000   -7747.2844   -7747.2844   -7908.4326   -7908.4326    311.75219    311.75219       125241       125241    333.93038    333.93038 
Loop time of 25.2654 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.420 ns/day, 7.018 hours/ns, 39.580 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    | 24.694     | 24.694     | 24.694     |   0.0 | 97.74
Neigh   | 0.14587    | 0.14587    | 0.14587    |   0.0 |  0.58
Comm    | 0.063657   | 0.063657   | 0.063657   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32263    | 0.32263    | 0.32263    |   0.0 |  1.28
Other   |            | 0.0397     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6195 ave 6195 max 6195 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:  534548 ave 534548 max 534548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534548
Ave neighs/atom = 133.637
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.973086359257, Press = 4.48615516669569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7747.2844   -7747.2844   -7908.4326   -7908.4326    311.75219    311.75219       125241       125241    333.93038    333.93038 
    9000   -7743.3156   -7743.3156   -7905.8548   -7905.8548    314.44298    314.44298    125373.48    125373.48    54.448051    54.448051 
Loop time of 25.2597 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.420 ns/day, 7.017 hours/ns, 39.589 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    | 24.571     | 24.571     | 24.571     |   0.0 | 97.27
Neigh   | 0.1114     | 0.1114     | 0.1114     |   0.0 |  0.44
Comm    | 0.21395    | 0.21395    | 0.21395    |   0.0 |  0.85
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32406    | 0.32406    | 0.32406    |   0.0 |  1.28
Other   |            | 0.03956    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6242 ave 6242 max 6242 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:  534914 ave 534914 max 534914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534914
Ave neighs/atom = 133.728
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.100032327399, Press = -0.684807163723811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7743.3156   -7743.3156   -7905.8548   -7905.8548    314.44298    314.44298    125373.48    125373.48    54.448051    54.448051 
   10000   -7743.3532   -7743.3532   -7900.2627   -7900.2627    303.55192    303.55192    125680.28    125680.28   -542.96493   -542.96493 
Loop time of 25.4003 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.402 ns/day, 7.056 hours/ns, 39.370 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    | 24.966     | 24.966     | 24.966     |   0.0 | 98.29
Neigh   | 0.12694    | 0.12694    | 0.12694    |   0.0 |  0.50
Comm    | 0.084167   | 0.084167   | 0.084167   |   0.0 |  0.33
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.20357    | 0.20357    | 0.20357    |   0.0 |  0.80
Other   |            | 0.01963    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6201 ave 6201 max 6201 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:  534032 ave 534032 max 534032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534032
Ave neighs/atom = 133.508
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.156594570276, Press = -0.555555543351228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7743.3532   -7743.3532   -7900.2627   -7900.2627    303.55192    303.55192    125680.28    125680.28   -542.96493   -542.96493 
   11000   -7742.2252   -7742.2252   -7905.9763   -7905.9763    316.78762    316.78762    125383.14    125383.14    42.654815    42.654815 
Loop time of 25.4361 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.397 ns/day, 7.066 hours/ns, 39.314 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    | 24.88      | 24.88      | 24.88      |   0.0 | 97.81
Neigh   | 0.11767    | 0.11767    | 0.11767    |   0.0 |  0.46
Comm    | 0.083691   | 0.083691   | 0.083691   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33533    | 0.33533    | 0.33533    |   0.0 |  1.32
Other   |            | 0.01978    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6204 ave 6204 max 6204 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:  534656 ave 534656 max 534656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534656
Ave neighs/atom = 133.664
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.03756355903, Press = 2.52710780598022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7742.2252   -7742.2252   -7905.9763   -7905.9763    316.78762    316.78762    125383.14    125383.14    42.654815    42.654815 
   12000    -7740.774    -7740.774   -7902.1725   -7902.1725    312.23638    312.23638    125444.53    125444.53    134.65882    134.65882 
Loop time of 24.9784 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.459 ns/day, 6.938 hours/ns, 40.035 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    | 24.424     | 24.424     | 24.424     |   0.0 | 97.78
Neigh   | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.61
Comm    | 0.083491   | 0.083491   | 0.083491   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27858    | 0.27858    | 0.27858    |   0.0 |  1.12
Other   |            | 0.03933    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6255 ave 6255 max 6255 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:  534352 ave 534352 max 534352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534352
Ave neighs/atom = 133.588
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.894389136078, Press = 0.192334946507264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7740.774    -7740.774   -7902.1725   -7902.1725    312.23638    312.23638    125444.53    125444.53    134.65882    134.65882 
   13000   -7742.7167   -7742.7167   -7906.3177   -7906.3177    316.49715    316.49715    125265.79    125265.79    388.68238    388.68238 
Loop time of 24.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.578 ns/day, 6.708 hours/ns, 41.411 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.654     | 23.654     | 23.654     |   0.0 | 97.96
Neigh   | 0.10648    | 0.10648    | 0.10648    |   0.0 |  0.44
Comm    | 0.10502    | 0.10502    | 0.10502    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26253    | 0.26253    | 0.26253    |   0.0 |  1.09
Other   |            | 0.01971    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6157 ave 6157 max 6157 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:  534614 ave 534614 max 534614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534614
Ave neighs/atom = 133.654
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.79134864325, Press = -3.44861586319192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7742.7167   -7742.7167   -7906.3177   -7906.3177    316.49715    316.49715    125265.79    125265.79    388.68238    388.68238 
   14000   -7735.6456   -7735.6456   -7901.3562   -7901.3562    320.57845    320.57845    125569.34    125569.34   -211.66492   -211.66492 
Loop time of 23.4983 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.677 ns/day, 6.527 hours/ns, 42.556 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    | 23.043     | 23.043     | 23.043     |   0.0 | 98.06
Neigh   | 0.12396    | 0.12396    | 0.12396    |   0.0 |  0.53
Comm    | 0.044049   | 0.044049   | 0.044049   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26308    | 0.26308    | 0.26308    |   0.0 |  1.12
Other   |            | 0.02421    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6256 ave 6256 max 6256 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:  534604 ave 534604 max 534604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534604
Ave neighs/atom = 133.651
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.931658251967, Press = -2.83680130277939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7735.6456   -7735.6456   -7901.3562   -7901.3562    320.57845    320.57845    125569.34    125569.34   -211.66492   -211.66492 
   15000   -7741.7384   -7741.7384   -7904.8428   -7904.8428    315.53655    315.53655    125587.67    125587.67   -573.59074   -573.59074 
Loop time of 23.2704 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.713 ns/day, 6.464 hours/ns, 42.973 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.614     | 22.614     | 22.614     |   0.0 | 97.18
Neigh   | 0.14794    | 0.14794    | 0.14794    |   0.0 |  0.64
Comm    | 0.1044     | 0.1044     | 0.1044     |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34414    | 0.34414    | 0.34414    |   0.0 |  1.48
Other   |            | 0.06031    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6143 ave 6143 max 6143 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:  535212 ave 535212 max 535212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535212
Ave neighs/atom = 133.803
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
125444.698089967

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0