# 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 4.081654928624631*${_u_distance}
variable latticeconst_converted equal 4.081654928624631*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08165492862463
Lattice spacing in x,y,z = 4.08165 4.08165 4.08165
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8165 40.8165 40.8165)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000471115 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_2001_Al__MO_049243498555_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 67999.991338878    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67999.991338878*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67999.991338878 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 = 12.1025
  ghost atom cutoff = 12.1025
  binsize = 6.05125, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1025
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -14178.8     -14178.8   -14319.995   -14319.995       273.15       273.15    67999.991    67999.991    2217.8063    2217.8063 
    1000   -14008.763   -14008.763   -14152.873   -14152.873    278.78892    278.78892    69408.897    69408.897      1050.89      1050.89 
Loop time of 113.416 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.504 hours/ns, 8.817 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.45     | 112.45     | 112.45     |   0.0 | 99.15
Neigh   | 0.27169    | 0.27169    | 0.27169    |   0.0 |  0.24
Comm    | 0.20049    | 0.20049    | 0.20049    |   0.0 |  0.18
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.47274    | 0.47274    | 0.47274    |   0.0 |  0.42
Other   |            | 0.02298    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11031 ave 11031 max 11031 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67691e+06 ave 1.67691e+06 max 1.67691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1676910
Ave neighs/atom = 419.228
Neighbor list builds = 2
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14008.763   -14008.763   -14152.873   -14152.873    278.78892    278.78892    69408.897    69408.897      1050.89      1050.89 
    2000   -14027.504   -14027.504   -14167.465   -14167.465    270.76458    270.76458    69400.235    69400.235   -566.41621   -566.41621 
Loop time of 119.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.172 hours/ns, 8.374 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.77     | 118.77     | 118.77     |   0.0 | 99.45
Neigh   | 0.12144    | 0.12144    | 0.12144    |   0.0 |  0.10
Comm    | 0.15139    | 0.15139    | 0.15139    |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3192     | 0.3192     | 0.3192     |   0.0 |  0.27
Other   |            | 0.0632     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10968 ave 10968 max 10968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67841e+06 ave 1.67841e+06 max 1.67841e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1678406
Ave neighs/atom = 419.601
Neighbor list builds = 1
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14027.504   -14027.504   -14167.465   -14167.465    270.76458    270.76458    69400.235    69400.235   -566.41621   -566.41621 
    3000   -14017.075   -14017.075   -14161.154   -14161.154    278.73093    278.73093    69430.692    69430.692   -105.09709   -105.09709 
Loop time of 124.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.552 hours/ns, 8.039 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.46     | 123.46     | 123.46     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26991    | 0.26991    | 0.26991    |   0.0 |  0.22
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.57993    | 0.57993    | 0.57993    |   0.0 |  0.47
Other   |            | 0.08347    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10969 ave 10969 max 10969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67709e+06 ave 1.67709e+06 max 1.67709e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677090
Ave neighs/atom = 419.272
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14017.075   -14017.075   -14161.154   -14161.154    278.73093    278.73093    69430.692    69430.692   -105.09709   -105.09709 
    4000   -14021.838   -14021.838   -14163.014   -14163.014    273.11346    273.11346    69377.609    69377.609    214.70248    214.70248 
Loop time of 116.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.367 hours/ns, 8.582 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.93     | 115.93     | 115.93     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15046    | 0.15046    | 0.15046    |   0.0 |  0.13
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.35       | 0.35       | 0.35       |   0.0 |  0.30
Other   |            | 0.09369    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10983 ave 10983 max 10983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67548e+06 ave 1.67548e+06 max 1.67548e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675476
Ave neighs/atom = 418.869
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14021.838   -14021.838   -14163.014   -14163.014    273.11346    273.11346    69377.609    69377.609    214.70248    214.70248 
    5000   -14022.029   -14022.029     -14163.1     -14163.1    272.91176    272.91176    69419.743    69419.743   -204.23905   -204.23905 
Loop time of 111.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.905 hours/ns, 8.988 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.57     | 110.57     | 110.57     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14967    | 0.14967    | 0.14967    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47597    | 0.47597    | 0.47597    |   0.0 |  0.43
Other   |            | 0.06349    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10956 ave 10956 max 10956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67757e+06 ave 1.67757e+06 max 1.67757e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677570
Ave neighs/atom = 419.392
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 = 269.69542974441, Press = 323.515351494982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14022.029   -14022.029     -14163.1     -14163.1    272.91176    272.91176    69419.743    69419.743   -204.23905   -204.23905 
    6000   -14018.654   -14018.654   -14162.043   -14162.043    277.39537    277.39537    69500.585    69500.585   -1028.9992   -1028.9992 
Loop time of 103.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.882 hours/ns, 9.618 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.32     | 103.32     | 103.32     |   0.0 | 99.37
Neigh   | 0.15139    | 0.15139    | 0.15139    |   0.0 |  0.15
Comm    | 0.11017    | 0.11017    | 0.11017    |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37359    | 0.37359    | 0.37359    |   0.0 |  0.36
Other   |            | 0.02306    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10986 ave 10986 max 10986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67751e+06 ave 1.67751e+06 max 1.67751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677514
Ave neighs/atom = 419.378
Neighbor list builds = 1
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 = 273.219099785717, Press = 3.35244339423451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14018.654   -14018.654   -14162.043   -14162.043    277.39537    277.39537    69500.585    69500.585   -1028.9992   -1028.9992 
    7000   -14024.565   -14024.565   -14164.036   -14164.036     269.8167     269.8167    69331.631    69331.631    565.46043    565.46043 
Loop time of 94.3542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.916 ns/day, 26.210 hours/ns, 10.598 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.886     | 93.886     | 93.886     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33552    | 0.33552    | 0.33552    |   0.0 |  0.36
Other   |            | 0.02323    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10961 ave 10961 max 10961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67367e+06 ave 1.67367e+06 max 1.67367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673674
Ave neighs/atom = 418.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.195867178438, Press = -6.73180877490842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14024.565   -14024.565   -14164.036   -14164.036     269.8167     269.8167    69331.631    69331.631    565.46043    565.46043 
    8000   -14018.442   -14018.442    -14156.45    -14156.45    266.98566    266.98566    69392.738    69392.738    688.29583    688.29583 
Loop time of 98.0511 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.881 ns/day, 27.236 hours/ns, 10.199 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.411     | 97.411     | 97.411     |   0.0 | 99.35
Neigh   | 0.11133    | 0.11133    | 0.11133    |   0.0 |  0.11
Comm    | 0.11028    | 0.11028    | 0.11028    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37593    | 0.37593    | 0.37593    |   0.0 |  0.38
Other   |            | 0.04299    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10967 ave 10967 max 10967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67593e+06 ave 1.67593e+06 max 1.67593e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675926
Ave neighs/atom = 418.981
Neighbor list builds = 1
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 = 273.055218383272, Press = 7.07663035988428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14018.442   -14018.442    -14156.45    -14156.45    266.98566    266.98566    69392.738    69392.738    688.29583    688.29583 
    9000   -14021.135   -14021.135   -14160.279   -14160.279    269.18341    269.18341    69426.709    69426.709    -147.5547    -147.5547 
Loop time of 122.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.038 hours/ns, 8.161 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.67     | 121.67     | 121.67     |   0.0 | 99.29
Neigh   | 0.10779    | 0.10779    | 0.10779    |   0.0 |  0.09
Comm    | 0.29137    | 0.29137    | 0.29137    |   0.0 |  0.24
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40275    | 0.40275    | 0.40275    |   0.0 |  0.33
Other   |            | 0.0632     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10983 ave 10983 max 10983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67645e+06 ave 1.67645e+06 max 1.67645e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1676452
Ave neighs/atom = 419.113
Neighbor list builds = 1
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 = 273.24858408106, Press = 0.901035261586131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14021.135   -14021.135   -14160.279   -14160.279    269.18341    269.18341    69426.709    69426.709    -147.5547    -147.5547 
   10000   -14019.661   -14019.661   -14159.779   -14159.779    271.06877    271.06877    69422.706    69422.706    88.796619    88.796619 
Loop time of 118.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.974 hours/ns, 8.424 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.01     | 118.01     | 118.01     |   0.0 | 99.41
Neigh   | 0.14902    | 0.14902    | 0.14902    |   0.0 |  0.13
Comm    | 0.16932    | 0.16932    | 0.16932    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33732    | 0.33732    | 0.33732    |   0.0 |  0.28
Other   |            | 0.0428     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10950 ave 10950 max 10950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67725e+06 ave 1.67725e+06 max 1.67725e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677248
Ave neighs/atom = 419.312
Neighbor list builds = 1
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 = 273.219093845316, Press = 1.57843153490375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14019.661   -14019.661   -14159.779   -14159.779    271.06877    271.06877    69422.706    69422.706    88.796619    88.796619 
   11000    -14020.04    -14020.04   -14161.702   -14161.702    274.05486    274.05486    69440.568    69440.568   -348.40994   -348.40994 
Loop time of 116.925 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.479 hours/ns, 8.552 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.84     | 115.84     | 115.84     |   0.0 | 99.07
Neigh   | 0.19914    | 0.19914    | 0.19914    |   0.0 |  0.17
Comm    | 0.18402    | 0.18402    | 0.18402    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.62294    | 0.62294    | 0.62294    |   0.0 |  0.53
Other   |            | 0.08321    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10954 ave 10954 max 10954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67521e+06 ave 1.67521e+06 max 1.67521e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675212
Ave neighs/atom = 418.803
Neighbor list builds = 2
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 = 273.140646719185, Press = -2.53462717490905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -14020.04    -14020.04   -14161.702   -14161.702    274.05486    274.05486    69440.568    69440.568   -348.40994   -348.40994 
   12000   -14023.592   -14023.592   -14161.025   -14161.025    265.87389    265.87389     69468.24     69468.24   -629.28039   -629.28039 
Loop time of 106.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.666 hours/ns, 9.363 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.17     | 106.17     | 106.17     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17935    | 0.17935    | 0.17935    |   0.0 |  0.17
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34266    | 0.34266    | 0.34266    |   0.0 |  0.32
Other   |            | 0.104      |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10972 ave 10972 max 10972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67585e+06 ave 1.67585e+06 max 1.67585e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675846
Ave neighs/atom = 418.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.87196477214, Press = -1.17018926821026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14023.592   -14023.592   -14161.025   -14161.025    265.87389    265.87389     69468.24     69468.24   -629.28039   -629.28039 
   13000   -14016.986   -14016.986   -14159.022   -14159.022    274.77808    274.77808    69513.937    69513.937    -924.8487    -924.8487 
Loop time of 95.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.901 ns/day, 26.638 hours/ns, 10.428 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.257     | 95.257     | 95.257     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14245    | 0.14245    | 0.14245    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39363    | 0.39363    | 0.39363    |   0.0 |  0.41
Other   |            | 0.1038     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11003 ave 11003 max 11003 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67447e+06 ave 1.67447e+06 max 1.67447e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1674472
Ave neighs/atom = 418.618
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.889720977587, Press = -1.47082468881161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14016.986   -14016.986   -14159.022   -14159.022    274.77808    274.77808    69513.937    69513.937    -924.8487    -924.8487 
   14000   -14017.214   -14017.214   -14158.585   -14158.585    273.49041    273.49041    69515.372    69515.372   -848.89002   -848.89002 
Loop time of 108.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.101 hours/ns, 9.228 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.62     | 107.62     | 107.62     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18222    | 0.18222    | 0.18222    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53217    | 0.53217    | 0.53217    |   0.0 |  0.49
Other   |            | 0.02373    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10968 ave 10968 max 10968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67372e+06 ave 1.67372e+06 max 1.67372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673720
Ave neighs/atom = 418.43
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.965586759892, Press = -0.870314120080191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14017.214   -14017.214   -14158.585   -14158.585    273.49041    273.49041    69515.372    69515.372   -848.89002   -848.89002 
   15000   -14021.607   -14021.607   -14160.948   -14160.948    269.56478    269.56478    69454.654    69454.654   -385.20597   -385.20597 
Loop time of 99.2515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.570 hours/ns, 10.075 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.624     | 98.624     | 98.624     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1908     | 0.1908     | 0.1908     |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37557    | 0.37557    | 0.37557    |   0.0 |  0.38
Other   |            | 0.06136    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10966 ave 10966 max 10966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67324e+06 ave 1.67324e+06 max 1.67324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673244
Ave neighs/atom = 418.311
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.974074541782, Press = -1.89625892084124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14021.607   -14021.607   -14160.948   -14160.948    269.56478    269.56478    69454.654    69454.654   -385.20597   -385.20597 
   16000   -14020.214   -14020.214   -14161.701   -14161.701    273.71687    273.71687    69413.549    69413.549    4.6902108    4.6902108 
Loop time of 114.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.795 hours/ns, 8.736 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.61     | 113.61     | 113.61     |   0.0 | 99.25
Neigh   | 0.13111    | 0.13111    | 0.13111    |   0.0 |  0.11
Comm    | 0.30299    | 0.30299    | 0.30299    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39724    | 0.39724    | 0.39724    |   0.0 |  0.35
Other   |            | 0.0241     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10929 ave 10929 max 10929 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6743e+06 ave 1.6743e+06 max 1.6743e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1674296
Ave neighs/atom = 418.574
Neighbor list builds = 1
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 = 273.010542611414, Press = -0.226990039837224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14020.214   -14020.214   -14161.701   -14161.701    273.71687    273.71687    69413.549    69413.549    4.6902108    4.6902108 
   17000    -14023.34    -14023.34   -14163.732   -14163.732     271.5972     271.5972    69409.212    69409.212   -89.801721   -89.801721 
Loop time of 112.989 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.386 hours/ns, 8.850 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.28     | 112.28     | 112.28     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13024    | 0.13024    | 0.13024    |   0.0 |  0.12
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.4337     | 0.4337     | 0.4337     |   0.0 |  0.38
Other   |            | 0.144      |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10996 ave 10996 max 10996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67655e+06 ave 1.67655e+06 max 1.67655e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1676552
Ave neighs/atom = 419.138
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
69409.2998502157

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0