# 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 3.615034341812134*${_u_distance}
variable latticeconst_converted equal 3.615034341812134*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61503434181213
Lattice spacing in x,y,z = 3.61503 3.61503 3.61503
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1503 36.1503 36.1503)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000481129 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47242.9797473736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.9797473736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.9797473736 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.77721
  ghost atom cutoff = 7.77721
  binsize = 3.8886, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.77721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.356   -14029.356   -14160.212   -14160.212       253.15       253.15     47242.98     47242.98    2958.4835    2958.4835 
    1000   -13887.579   -13887.579   -14025.213   -14025.213    266.26146    266.26146    47812.921    47812.921    713.07401    713.07401 
Loop time of 16.2214 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.326 ns/day, 4.506 hours/ns, 61.647 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.965     | 15.965     | 15.965     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07635    | 0.07635    | 0.07635    |   0.0 |  0.47
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.1592     | 0.1592     | 0.1592     |   0.0 |  0.98
Other   |            | 0.02071    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13887.579   -13887.579   -14025.213   -14025.213    266.26146    266.26146    47812.921    47812.921    713.07401    713.07401 
    2000   -13899.042   -13899.042   -14027.794   -14027.794    249.07944    249.07944     47814.79     47814.79    240.11944    240.11944 
Loop time of 21.0345 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.108 ns/day, 5.843 hours/ns, 47.541 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.59      | 20.59      | 20.59      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091768   | 0.091768   | 0.091768   |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31183    | 0.31183    | 0.31183    |   0.0 |  1.48
Other   |            | 0.04103    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  669896 ave 669896 max 669896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669896
Ave neighs/atom = 167.474
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13899.042   -13899.042   -14027.794   -14027.794    249.07944    249.07944     47814.79     47814.79    240.11944    240.11944 
    3000   -13891.938   -13891.938   -14019.344   -14019.344     246.4761     246.4761    47837.315    47837.315     418.0694     418.0694 
Loop time of 23.8375 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.625 ns/day, 6.622 hours/ns, 41.951 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.241     | 23.241     | 23.241     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092729   | 0.092729   | 0.092729   |   0.0 |  0.39
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.42281    | 0.42281    | 0.42281    |   0.0 |  1.77
Other   |            | 0.08092    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670078 ave 670078 max 670078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670078
Ave neighs/atom = 167.519
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13891.938   -13891.938   -14019.344   -14019.344     246.4761     246.4761    47837.315    47837.315     418.0694     418.0694 
    4000   -13899.176   -13899.176    -14027.11    -14027.11    247.49737    247.49737    47792.769    47792.769     859.0292     859.0292 
Loop time of 23.7703 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.635 ns/day, 6.603 hours/ns, 42.069 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.417     | 23.417     | 23.417     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092066   | 0.092066   | 0.092066   |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24056    | 0.24056    | 0.24056    |   0.0 |  1.01
Other   |            | 0.02082    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  669104 ave 669104 max 669104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669104
Ave neighs/atom = 167.276
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13899.176   -13899.176    -14027.11    -14027.11    247.49737    247.49737    47792.769    47792.769     859.0292     859.0292 
    5000   -13891.274   -13891.274   -14025.105   -14025.105    258.90467    258.90467    47800.707    47800.707    952.03112    952.03112 
Loop time of 22.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.825 ns/day, 6.275 hours/ns, 44.267 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.236     | 22.236     | 22.236     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052211   | 0.052211   | 0.052211   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28078    | 0.28078    | 0.28078    |   0.0 |  1.24
Other   |            | 0.021      |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670240 ave 670240 max 670240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670240
Ave neighs/atom = 167.56
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 = 256.442999756451, Press = 0.681934905035752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13891.274   -13891.274   -14025.105   -14025.105    258.90467    258.90467    47800.707    47800.707    952.03112    952.03112 
    6000   -13898.607   -13898.607   -14028.424   -14028.424    251.13895    251.13895    47811.556    47811.556    290.54612    290.54612 
Loop time of 23.4579 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.683 ns/day, 6.516 hours/ns, 42.630 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    | 22.916     | 22.916     | 22.916     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13445    | 0.13445    | 0.13445    |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36666    | 0.36666    | 0.36666    |   0.0 |  1.56
Other   |            | 0.04098    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670222 ave 670222 max 670222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670222
Ave neighs/atom = 167.555
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 = 253.213880870757, Press = -26.217035447339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13898.607   -13898.607   -14028.424   -14028.424    251.13895    251.13895    47811.556    47811.556    290.54612    290.54612 
    7000   -13894.588   -13894.588   -14023.189   -14023.189    248.78682    248.78682    47866.775    47866.775   -821.18252   -821.18252 
Loop time of 19.2629 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.485 ns/day, 5.351 hours/ns, 51.913 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.835     | 18.835     | 18.835     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15182    | 0.15182    | 0.15182    |   0.0 |  0.79
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25553    | 0.25553    | 0.25553    |   0.0 |  1.33
Other   |            | 0.02085    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670500 ave 670500 max 670500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670500
Ave neighs/atom = 167.625
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 = 253.291960819572, Press = -14.5769157231272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13894.588   -13894.588   -14023.189   -14023.189    248.78682    248.78682    47866.775    47866.775   -821.18252   -821.18252 
    8000   -13895.539   -13895.539   -14026.394   -14026.394    253.14894    253.14894     47912.67     47912.67   -2405.0249   -2405.0249 
Loop time of 22.7243 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.802 ns/day, 6.312 hours/ns, 44.006 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.359     | 22.359     | 22.359     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092753   | 0.092753   | 0.092753   |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22915    | 0.22915    | 0.22915    |   0.0 |  1.01
Other   |            | 0.04369    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  668456 ave 668456 max 668456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668456
Ave neighs/atom = 167.114
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 = 253.253448978621, Press = 1.62671574874271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13895.539   -13895.539   -14026.394   -14026.394    253.14894    253.14894     47912.67     47912.67   -2405.0249   -2405.0249 
    9000   -13894.908   -13894.908    -14026.45    -14026.45    254.47706    254.47706    47836.342    47836.342   -232.14245   -232.14245 
Loop time of 22.6476 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.815 ns/day, 6.291 hours/ns, 44.155 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.195     | 22.195     | 22.195     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051725   | 0.051725   | 0.051725   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34961    | 0.34961    | 0.34961    |   0.0 |  1.54
Other   |            | 0.05096    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  667594 ave 667594 max 667594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667594
Ave neighs/atom = 166.899
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 = 253.363622932766, Press = 5.65478535385288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13894.908   -13894.908    -14026.45    -14026.45    254.47706    254.47706    47836.342    47836.342   -232.14245   -232.14245 
   10000   -13895.655   -13895.655   -14026.195   -14026.195     252.5382     252.5382    47824.988    47824.988     94.06548     94.06548 
Loop time of 21.5417 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.011 ns/day, 5.984 hours/ns, 46.422 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.129     | 21.129     | 21.129     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11222    | 0.11222    | 0.11222    |   0.0 |  0.52
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.25872    | 0.25872    | 0.25872    |   0.0 |  1.20
Other   |            | 0.04131    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  669950 ave 669950 max 669950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669950
Ave neighs/atom = 167.488
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 = 253.262787578908, Press = 0.381507924845173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13895.655   -13895.655   -14026.195   -14026.195     252.5382     252.5382    47824.988    47824.988     94.06548     94.06548 
   11000   -13890.651   -13890.651   -14025.578   -14025.578    261.02587    261.02587    47849.469    47849.469   -433.44765   -433.44765 
Loop time of 21.5475 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.010 ns/day, 5.985 hours/ns, 46.409 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.098     | 21.098     | 21.098     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11197    | 0.11197    | 0.11197    |   0.0 |  0.52
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.30671    | 0.30671    | 0.30671    |   0.0 |  1.42
Other   |            | 0.03118    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  669852 ave 669852 max 669852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669852
Ave neighs/atom = 167.463
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 = 253.51733765709, Press = -2.12981596841106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13890.651   -13890.651   -14025.578   -14025.578    261.02587    261.02587    47849.469    47849.469   -433.44765   -433.44765 
   12000   -13894.255   -13894.255   -14025.735   -14025.735    254.35623    254.35623    47863.667    47863.667   -920.63093   -920.63093 
Loop time of 21.1763 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.080 ns/day, 5.882 hours/ns, 47.223 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    | 20.827     | 20.827     | 20.827     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071847   | 0.071847   | 0.071847   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2562     | 0.2562     | 0.2562     |   0.0 |  1.21
Other   |            | 0.02091    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  669548 ave 669548 max 669548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669548
Ave neighs/atom = 167.387
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 = 253.482723674052, Press = -2.71878613485916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13894.255   -13894.255   -14025.735   -14025.735    254.35623    254.35623    47863.667    47863.667   -920.63093   -920.63093 
   13000   -13896.277   -13896.277   -14024.298   -14024.298    247.66691    247.66691    47860.335    47860.335   -759.66769   -759.66769 
Loop time of 21.4642 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.025 ns/day, 5.962 hours/ns, 46.589 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.99      | 20.99      | 20.99      |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071924   | 0.071924   | 0.071924   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34599    | 0.34599    | 0.34599    |   0.0 |  1.61
Other   |            | 0.05627    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  668744 ave 668744 max 668744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668744
Ave neighs/atom = 167.186
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 = 253.304203683229, Press = 2.79648382269352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13896.277   -13896.277   -14024.298   -14024.298    247.66691    247.66691    47860.335    47860.335   -759.66769   -759.66769 
   14000   -13892.356   -13892.356    -14024.24    -14024.24    255.13673    255.13673    47816.203    47816.203    524.77002    524.77002 
Loop time of 19.0145 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.544 ns/day, 5.282 hours/ns, 52.592 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.705     | 18.705     | 18.705     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052171   | 0.052171   | 0.052171   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21606    | 0.21606    | 0.21606    |   0.0 |  1.14
Other   |            | 0.04095    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  668630 ave 668630 max 668630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668630
Ave neighs/atom = 167.157
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 = 253.364932007479, Press = 4.33990573698077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13892.356   -13892.356    -14024.24    -14024.24    255.13673    255.13673    47816.203    47816.203    524.77002    524.77002 
   15000   -13899.214   -13899.214    -14027.88    -14027.88    248.91487    248.91487    47777.618    47777.618    1168.9684    1168.9684 
Loop time of 22.5423 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.833 ns/day, 6.262 hours/ns, 44.361 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.125     | 22.125     | 22.125     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11169    | 0.11169    | 0.11169    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28513    | 0.28513    | 0.28513    |   0.0 |  1.26
Other   |            | 0.02072    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  669566 ave 669566 max 669566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669566
Ave neighs/atom = 167.392
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 = 253.315891780419, Press = 1.27106192556834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13899.214   -13899.214    -14027.88    -14027.88    248.91487    248.91487    47777.618    47777.618    1168.9684    1168.9684 
   16000   -13894.072   -13894.072   -14025.125   -14025.125    253.53158    253.53158    47816.006    47816.006    442.80375    442.80375 
Loop time of 20.8754 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.139 ns/day, 5.799 hours/ns, 47.903 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.515     | 20.515     | 20.515     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071933   | 0.071933   | 0.071933   |   0.0 |  0.34
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.24743    | 0.24743    | 0.24743    |   0.0 |  1.19
Other   |            | 0.04094    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  670574 ave 670574 max 670574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670574
Ave neighs/atom = 167.643
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 = 253.219249845678, Press = -1.05569119156658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13894.072   -13894.072   -14025.125   -14025.125    253.53158    253.53158    47816.006    47816.006    442.80375    442.80375 
   17000   -13898.256   -13898.256   -14027.799   -14027.799    250.60898    250.60898     47816.31     47816.31    168.25985    168.25985 
Loop time of 23.3747 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.696 ns/day, 6.493 hours/ns, 42.781 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    | 22.976     | 22.976     | 22.976     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072081   | 0.072081   | 0.072081   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28567    | 0.28567    | 0.28567    |   0.0 |  1.22
Other   |            | 0.04077    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  669084 ave 669084 max 669084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669084
Ave neighs/atom = 167.271
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47828.818739244

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0