# 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 4.050199627876282*${_u_distance}
variable latticeconst_converted equal 4.050199627876282*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05019962787628
Lattice spacing in x,y,z = 4.0502 4.0502 4.0502
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.502 40.502 40.502)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000459909 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66439.9486729232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*1*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.9486729232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.9486729232 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 = 8.40393
  ghost atom cutoff = 8.40393
  binsize = 4.20196, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.40393
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14178.815   -14178.815   -14320.009   -14320.009       273.15       273.15    66439.949    66439.949    2269.8588    2269.8588 
    1000   -14001.204   -14001.204   -14145.737   -14145.737    279.60894    279.60894    69746.548    69746.548    -876.2884    -876.2884 
Loop time of 25.9115 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.334 ns/day, 7.198 hours/ns, 38.593 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.261     | 25.261     | 25.261     |   0.0 | 97.49
Neigh   | 0.11691    | 0.11691    | 0.11691    |   0.0 |  0.45
Comm    | 0.10416    | 0.10416    | 0.10416    |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36825    | 0.36825    | 0.36825    |   0.0 |  1.42
Other   |            | 0.06121    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7911 ave 7911 max 7911 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:  561942 ave 561942 max 561942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561942
Ave neighs/atom = 140.486
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14001.204   -14001.204   -14145.737   -14145.737    279.60894    279.60894    69746.548    69746.548    -876.2884    -876.2884 
    2000    -14015.16    -14015.16   -14156.611   -14156.611     273.6466     273.6466    69405.386    69405.386    390.92667    390.92667 
Loop time of 25.9488 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.330 ns/day, 7.208 hours/ns, 38.537 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.309     | 25.309     | 25.309     |   0.0 | 97.53
Neigh   | 0.26805    | 0.26805    | 0.26805    |   0.0 |  1.03
Comm    | 0.053707   | 0.053707   | 0.053707   |   0.0 |  0.21
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.29762    | 0.29762    | 0.29762    |   0.0 |  1.15
Other   |            | 0.02075    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7976 ave 7976 max 7976 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:  562322 ave 562322 max 562322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562322
Ave neighs/atom = 140.581
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -14015.16    -14015.16   -14156.611   -14156.611     273.6466     273.6466    69405.386    69405.386    390.92667    390.92667 
    3000   -14015.685   -14015.685   -14152.244   -14152.244    264.18157    264.18157    69480.178    69480.178    360.98839    360.98839 
Loop time of 24.4834 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.529 ns/day, 6.801 hours/ns, 40.844 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    | 23.737     | 23.737     | 23.737     |   0.0 | 96.95
Neigh   | 0.21604    | 0.21604    | 0.21604    |   0.0 |  0.88
Comm    | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.63
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.33633    | 0.33633    | 0.33633    |   0.0 |  1.37
Other   |            | 0.0407     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7934 ave 7934 max 7934 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:  561788 ave 561788 max 561788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561788
Ave neighs/atom = 140.447
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14015.685   -14015.685   -14152.244   -14152.244    264.18157    264.18157    69480.178    69480.178    360.98839    360.98839 
    4000   -14012.228   -14012.228   -14151.046   -14151.046     268.5533     268.5533    69485.078    69485.078    342.09058    342.09058 
Loop time of 24.5019 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.526 ns/day, 6.806 hours/ns, 40.813 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.886     | 23.886     | 23.886     |   0.0 | 97.49
Neigh   | 0.16747    | 0.16747    | 0.16747    |   0.0 |  0.68
Comm    | 0.092761   | 0.092761   | 0.092761   |   0.0 |  0.38
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33498    | 0.33498    | 0.33498    |   0.0 |  1.37
Other   |            | 0.02074    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7935 ave 7935 max 7935 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:  562236 ave 562236 max 562236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562236
Ave neighs/atom = 140.559
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14012.228   -14012.228   -14151.046   -14151.046     268.5533     268.5533    69485.078    69485.078    342.09058    342.09058 
    5000   -14014.627   -14014.627    -14153.61    -14153.61    268.87042    268.87042    69447.587    69447.587    242.63494    242.63494 
Loop time of 29.2899 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.950 ns/day, 8.136 hours/ns, 34.141 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.677     | 28.677     | 28.677     |   0.0 | 97.91
Neigh   | 0.20993    | 0.20993    | 0.20993    |   0.0 |  0.72
Comm    | 0.093535   | 0.093535   | 0.093535   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28801    | 0.28801    | 0.28801    |   0.0 |  0.98
Other   |            | 0.02125    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7966 ave 7966 max 7966 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:  561850 ave 561850 max 561850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561850
Ave neighs/atom = 140.463
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 = 273.077746855072, Press = -245.918842385938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14014.627   -14014.627    -14153.61    -14153.61    268.87042    268.87042    69447.587    69447.587    242.63494    242.63494 
    6000   -14009.352   -14009.352    -14152.24    -14152.24    276.42665    276.42665    69634.979    69634.979   -1139.7324   -1139.7324 
Loop time of 30.2041 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.861 ns/day, 8.390 hours/ns, 33.108 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.355     | 29.355     | 29.355     |   0.0 | 97.19
Neigh   | 0.22235    | 0.22235    | 0.22235    |   0.0 |  0.74
Comm    | 0.17404    | 0.17404    | 0.17404    |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39036    | 0.39036    | 0.39036    |   0.0 |  1.29
Other   |            | 0.06267    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7917 ave 7917 max 7917 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:  562210 ave 562210 max 562210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562210
Ave neighs/atom = 140.553
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.193192931752, Press = -14.6751048204996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14009.352   -14009.352    -14152.24    -14152.24    276.42665    276.42665    69634.979    69634.979   -1139.7324   -1139.7324 
    7000   -14017.105   -14017.105   -14155.958   -14155.958    268.62041    268.62041     69492.11     69492.11   -153.98777   -153.98777 
Loop time of 33.0067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.618 ns/day, 9.169 hours/ns, 30.297 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.036     | 32.036     | 32.036     |   0.0 | 97.06
Neigh   | 0.32845    | 0.32845    | 0.32845    |   0.0 |  1.00
Comm    | 0.15461    | 0.15461    | 0.15461    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44661    | 0.44661    | 0.44661    |   0.0 |  1.35
Other   |            | 0.04124    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7916 ave 7916 max 7916 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:  561738 ave 561738 max 561738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561738
Ave neighs/atom = 140.435
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.152076262979, Press = 2.88766445852638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14017.105   -14017.105   -14155.958   -14155.958    268.62041    268.62041     69492.11     69492.11   -153.98777   -153.98777 
    8000   -14009.222   -14009.222   -14152.419   -14152.419    277.02347    277.02347     69542.55     69542.55   -218.06247   -218.06247 
Loop time of 30.0535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.875 ns/day, 8.348 hours/ns, 33.274 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.09      | 29.09      | 29.09      |   0.0 | 96.79
Neigh   | 0.32442    | 0.32442    | 0.32442    |   0.0 |  1.08
Comm    | 0.11414    | 0.11414    | 0.11414    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48382    | 0.48382    | 0.48382    |   0.0 |  1.61
Other   |            | 0.04097    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7947 ave 7947 max 7947 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:  561738 ave 561738 max 561738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561738
Ave neighs/atom = 140.435
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.110303571263, Press = -8.05392241423045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14009.222   -14009.222   -14152.419   -14152.419    277.02347    277.02347     69542.55     69542.55   -218.06247   -218.06247 
    9000   -14013.495   -14013.495   -14155.224   -14155.224    274.18302    274.18302    69403.761    69403.761    532.75759    532.75759 
Loop time of 31.3192 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.700 hours/ns, 31.929 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.386     | 30.386     | 30.386     |   0.0 | 97.02
Neigh   | 0.33336    | 0.33336    | 0.33336    |   0.0 |  1.06
Comm    | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40474    | 0.40474    | 0.40474    |   0.0 |  1.29
Other   |            | 0.04091    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7903 ave 7903 max 7903 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:  561838 ave 561838 max 561838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561838
Ave neighs/atom = 140.459
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.204271837462, Press = -1.54164321172948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14013.495   -14013.495   -14155.224   -14155.224    274.18302    274.18302    69403.761    69403.761    532.75759    532.75759 
   10000   -14014.494   -14014.494   -14155.344   -14155.344    272.48348    272.48348    69353.746    69353.746    1035.1796    1035.1796 
Loop time of 30.2698 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.854 ns/day, 8.408 hours/ns, 33.036 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.61      | 29.61      | 29.61      |   0.0 | 97.82
Neigh   | 0.24887    | 0.24887    | 0.24887    |   0.0 |  0.82
Comm    | 0.053388   | 0.053388   | 0.053388   |   0.0 |  0.18
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.33613    | 0.33613    | 0.33613    |   0.0 |  1.11
Other   |            | 0.0209     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8018 ave 8018 max 8018 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:  562378 ave 562378 max 562378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562378
Ave neighs/atom = 140.595
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.007707052569, Press = 1.28413215749528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14014.494   -14014.494   -14155.344   -14155.344    272.48348    272.48348    69353.746    69353.746    1035.1796    1035.1796 
   11000   -14011.617   -14011.617    -14153.76    -14153.76    274.98588    274.98588    69414.451    69414.451    530.14624    530.14624 
Loop time of 35.0708 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.464 ns/day, 9.742 hours/ns, 28.514 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.954     | 33.954     | 33.954     |   0.0 | 96.82
Neigh   | 0.31582    | 0.31582    | 0.31582    |   0.0 |  0.90
Comm    | 0.11456    | 0.11456    | 0.11456    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.62459    | 0.62459    | 0.62459    |   0.0 |  1.78
Other   |            | 0.06138    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7885 ave 7885 max 7885 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:  561844 ave 561844 max 561844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561844
Ave neighs/atom = 140.461
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.000045085357, Press = -5.76195662111808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14011.617   -14011.617    -14153.76    -14153.76    274.98588    274.98588    69414.451    69414.451    530.14624    530.14624 
   12000   -14017.469   -14017.469   -14158.001   -14158.001    271.86906    271.86906    69462.958    69462.958   -334.92169   -334.92169 
Loop time of 35.2342 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.452 ns/day, 9.787 hours/ns, 28.382 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.176     | 34.176     | 34.176     |   0.0 | 97.00
Neigh   | 0.30856    | 0.30856    | 0.30856    |   0.0 |  0.88
Comm    | 0.15387    | 0.15387    | 0.15387    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52368    | 0.52368    | 0.52368    |   0.0 |  1.49
Other   |            | 0.07256    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7961 ave 7961 max 7961 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:  561724 ave 561724 max 561724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561724
Ave neighs/atom = 140.431
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.871641857543, Press = -4.18538032127431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14017.469   -14017.469   -14158.001   -14158.001    271.86906    271.86906    69462.958    69462.958   -334.92169   -334.92169 
   13000   -14012.958   -14012.958   -14154.429   -14154.429     273.6869     273.6869    69462.116    69462.116    151.93509    151.93509 
Loop time of 33.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.595 ns/day, 9.250 hours/ns, 30.030 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.381     | 32.381     | 32.381     |   0.0 | 97.24
Neigh   | 0.29076    | 0.29076    | 0.29076    |   0.0 |  0.87
Comm    | 0.11244    | 0.11244    | 0.11244    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.475      | 0.475      | 0.475      |   0.0 |  1.43
Other   |            | 0.04123    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7976 ave 7976 max 7976 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:  562260 ave 562260 max 562260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562260
Ave neighs/atom = 140.565
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.808780122891, Press = -1.57378685173756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14012.958   -14012.958   -14154.429   -14154.429     273.6869     273.6869    69462.116    69462.116    151.93509    151.93509 
   14000   -14004.836   -14004.836   -14148.435   -14148.435     277.8013     277.8013    69605.557    69605.557   -219.67772   -219.67772 
Loop time of 34.5549 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.599 hours/ns, 28.939 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.584     | 33.584     | 33.584     |   0.0 | 97.19
Neigh   | 0.23041    | 0.23041    | 0.23041    |   0.0 |  0.67
Comm    | 0.1344     | 0.1344     | 0.1344     |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53424    | 0.53424    | 0.53424    |   0.0 |  1.55
Other   |            | 0.07157    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7871 ave 7871 max 7871 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:  561934 ave 561934 max 561934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561934
Ave neighs/atom = 140.483
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.946444621442, Press = -5.12837952565961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14004.836   -14004.836   -14148.435   -14148.435     277.8013     277.8013    69605.557    69605.557   -219.67772   -219.67772 
   15000   -14012.485   -14012.485   -14154.384   -14154.384     274.5135     274.5135    69422.616    69422.616    618.29575    618.29575 
Loop time of 34.4457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.508 ns/day, 9.568 hours/ns, 29.031 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.722     | 33.722     | 33.722     |   0.0 | 97.90
Neigh   | 0.19309    | 0.19309    | 0.19309    |   0.0 |  0.56
Comm    | 0.073131   | 0.073131   | 0.073131   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41537    | 0.41537    | 0.41537    |   0.0 |  1.21
Other   |            | 0.04161    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7983 ave 7983 max 7983 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:  562382 ave 562382 max 562382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562382
Ave neighs/atom = 140.595
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 = 273.031565613922, Press = 0.429982354477494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14012.485   -14012.485   -14154.384   -14154.384     274.5135     274.5135    69422.616    69422.616    618.29575    618.29575 
   16000   -14013.404   -14013.404   -14155.026   -14155.026    273.97838    273.97838    69494.016    69494.016   -120.34234   -120.34234 
Loop time of 31.8409 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.713 ns/day, 8.845 hours/ns, 31.406 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.11      | 31.11      | 31.11      |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49567    | 0.49567    | 0.49567    |   0.0 |  1.56
Other   |            | 0.08203    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7954 ave 7954 max 7954 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:  562280 ave 562280 max 562280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562280
Ave neighs/atom = 140.57
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
69488.4468914207

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0