# 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 4.050180745124819*${_u_distance}
variable latticeconst_converted equal 4.050180745124819*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05018074512482
Lattice spacing in x,y,z = 4.05018 4.05018 4.05018
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5018 40.5018 40.5018)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000448942 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_ZhouJohnsonWadley_2004_Al__MO_131650261510_005
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 66439.0194126614    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.0194126614*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.0194126614 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   -14178.816   -14178.816    -14320.01    -14320.01       273.15       273.15    66439.019    66439.019     2269.901     2269.901 
    1000   -14001.203   -14001.203   -14145.738   -14145.738    279.61241    279.61241    69746.591    69746.591   -877.01577   -877.01577 
Loop time of 23.8844 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.617 ns/day, 6.635 hours/ns, 41.868 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    | 23.359     | 23.359     | 23.359     |   0.0 | 97.80
Neigh   | 0.12585    | 0.12585    | 0.12585    |   0.0 |  0.53
Comm    | 0.1139     | 0.1139     | 0.1139     |   0.0 |  0.48
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.26516    | 0.26516    | 0.26516    |   0.0 |  1.11
Other   |            | 0.02067    |            |       |  0.09

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:  561944 ave 561944 max 561944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561944
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   -14001.203   -14001.203   -14145.738   -14145.738    279.61241    279.61241    69746.591    69746.591   -877.01577   -877.01577 
    2000   -14015.158   -14015.158   -14156.608   -14156.608    273.64489    273.64489     69405.33     69405.33    391.77892    391.77892 
Loop time of 24.6601 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.504 ns/day, 6.850 hours/ns, 40.551 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.868     | 23.868     | 23.868     |   0.0 | 96.79
Neigh   | 0.2102     | 0.2102     | 0.2102     |   0.0 |  0.85
Comm    | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.54
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.42769    | 0.42769    | 0.42769    |   0.0 |  1.73
Other   |            | 0.02099    |            |       |  0.09

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:  562324 ave 562324 max 562324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562324
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   -14015.158   -14015.158   -14156.608   -14156.608    273.64489    273.64489     69405.33     69405.33    391.77892    391.77892 
    3000   -14015.689   -14015.689   -14152.248   -14152.248    264.18215    264.18215    69480.172    69480.172    360.45964    360.45964 
Loop time of 24.5369 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.521 ns/day, 6.816 hours/ns, 40.755 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.892     | 23.892     | 23.892     |   0.0 | 97.37
Neigh   | 0.22388    | 0.22388    | 0.22388    |   0.0 |  0.91
Comm    | 0.093621   | 0.093621   | 0.093621   |   0.0 |  0.38
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3068     | 0.3068     | 0.3068     |   0.0 |  1.25
Other   |            | 0.02064    |            |       |  0.08

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:  561784 ave 561784 max 561784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561784
Ave neighs/atom = 140.446
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   -14015.689   -14015.689   -14152.248   -14152.248    264.18215    264.18215    69480.172    69480.172    360.45964    360.45964 
    4000   -14012.222   -14012.222   -14151.036   -14151.036    268.54564    268.54564    69485.224    69485.224    340.65149    340.65149 
Loop time of 24.4493 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.534 ns/day, 6.791 hours/ns, 40.901 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.794     | 23.794     | 23.794     |   0.0 | 97.32
Neigh   | 0.19473    | 0.19473    | 0.19473    |   0.0 |  0.80
Comm    | 0.07295    | 0.07295    | 0.07295    |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32644    | 0.32644    | 0.32644    |   0.0 |  1.34
Other   |            | 0.06067    |            |       |  0.25

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:  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 = 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   -14012.222   -14012.222   -14151.036   -14151.036    268.54564    268.54564    69485.224    69485.224    340.65149    340.65149 
    5000    -14014.65    -14014.65   -14153.615   -14153.615    268.83771    268.83771    69447.388    69447.388    243.74795    243.74795 
Loop time of 24.6054 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.835 hours/ns, 40.641 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.91      | 23.91      | 23.91      |   0.0 | 97.18
Neigh   | 0.17336    | 0.17336    | 0.17336    |   0.0 |  0.70
Comm    | 0.13311    | 0.13311    | 0.13311    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3476     | 0.3476     | 0.3476     |   0.0 |  1.41
Other   |            | 0.04096    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7972 ave 7972 max 7972 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:  561896 ave 561896 max 561896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561896
Ave neighs/atom = 140.474
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 = 273.083157559061, Press = -248.33722838415
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    -14014.65    -14014.65   -14153.615   -14153.615    268.83771    268.83771    69447.388    69447.388    243.74795    243.74795 
    6000   -14009.408   -14009.408   -14152.303   -14152.303    276.44025    276.44025    69632.103    69632.103   -1132.6776   -1132.6776 
Loop time of 24.4931 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.528 ns/day, 6.804 hours/ns, 40.828 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.916     | 23.916     | 23.916     |   0.0 | 97.64
Neigh   | 0.1517     | 0.1517     | 0.1517     |   0.0 |  0.62
Comm    | 0.093359   | 0.093359   | 0.093359   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31123    | 0.31123    | 0.31123    |   0.0 |  1.27
Other   |            | 0.02102    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7907 ave 7907 max 7907 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:  561880 ave 561880 max 561880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561880
Ave neighs/atom = 140.47
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 = 273.193863143264, Press = -16.0939916517193
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   -14009.408   -14009.408   -14152.303   -14152.303    276.44025    276.44025    69632.103    69632.103   -1132.6776   -1132.6776 
    7000   -14017.025   -14017.025   -14155.856   -14155.856    268.57779    268.57779    69504.963    69504.963     -276.277     -276.277 
Loop time of 24.7198 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.495 ns/day, 6.867 hours/ns, 40.453 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.026     | 24.026     | 24.026     |   0.0 | 97.19
Neigh   | 0.26761    | 0.26761    | 0.26761    |   0.0 |  1.08
Comm    | 0.093539   | 0.093539   | 0.093539   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25195    | 0.25195    | 0.25195    |   0.0 |  1.02
Other   |            | 0.0809     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7902 ave 7902 max 7902 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:  561692 ave 561692 max 561692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561692
Ave neighs/atom = 140.423
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 = 273.151067034732, Press = 2.72363189047655
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   -14017.025   -14017.025   -14155.856   -14155.856    268.57779    268.57779    69504.963    69504.963     -276.277     -276.277 
    8000   -14009.502   -14009.502   -14151.765   -14151.765    275.21854    275.21854    69541.307    69541.307    -108.1303    -108.1303 
Loop time of 24.4272 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.537 ns/day, 6.785 hours/ns, 40.938 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.645     | 23.645     | 23.645     |   0.0 | 96.80
Neigh   | 0.26695    | 0.26695    | 0.26695    |   0.0 |  1.09
Comm    | 0.11325    | 0.11325    | 0.11325    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36147    | 0.36147    | 0.36147    |   0.0 |  1.48
Other   |            | 0.04057    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7955 ave 7955 max 7955 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:  561892 ave 561892 max 561892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561892
Ave neighs/atom = 140.473
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 = 273.11001622591, Press = -7.85557882706548
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   -14009.502   -14009.502   -14151.765   -14151.765    275.21854    275.21854    69541.307    69541.307    -108.1303    -108.1303 
    9000   -14013.103   -14013.103   -14154.767   -14154.767    274.05925    274.05925    69476.423    69476.423   -39.793778   -39.793778 
Loop time of 23.5882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.663 ns/day, 6.552 hours/ns, 42.394 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.934     | 22.934     | 22.934     |   0.0 | 97.23
Neigh   | 0.2303     | 0.2303     | 0.2303     |   0.0 |  0.98
Comm    | 0.073001   | 0.073001   | 0.073001   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3105     | 0.3105     | 0.3105     |   0.0 |  1.32
Other   |            | 0.0403     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7969 ave 7969 max 7969 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:  562158 ave 562158 max 562158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562158
Ave neighs/atom = 140.54
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 = 273.317600251527, Press = -5.67634112424671
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   -14013.103   -14013.103   -14154.767   -14154.767    274.05925    274.05925    69476.423    69476.423   -39.793778   -39.793778 
   10000   -14013.326   -14013.326   -14154.948   -14154.948    273.97633    273.97633    69530.687    69530.687   -502.91126   -502.91126 
Loop time of 22.665 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.812 ns/day, 6.296 hours/ns, 44.121 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.157     | 22.157     | 22.157     |   0.0 | 97.76
Neigh   | 0.11142    | 0.11142    | 0.11142    |   0.0 |  0.49
Comm    | 0.073019   | 0.073019   | 0.073019   |   0.0 |  0.32
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.28212    | 0.28212    | 0.28212    |   0.0 |  1.24
Other   |            | 0.04121    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7957 ave 7957 max 7957 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:  562344 ave 562344 max 562344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562344
Ave neighs/atom = 140.586
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 = 273.236346312406, Press = 0.514219696717133
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   -14013.326   -14013.326   -14154.948   -14154.948    273.97633    273.97633    69530.687    69530.687   -502.91126   -502.91126 
   11000   -14007.134   -14007.134   -14149.953   -14149.953    276.29437    276.29437    69545.483    69545.483    15.285292    15.285292 
Loop time of 22.4029 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.857 ns/day, 6.223 hours/ns, 44.637 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.855     | 21.855     | 21.855     |   0.0 | 97.56
Neigh   | 0.16303    | 0.16303    | 0.16303    |   0.0 |  0.73
Comm    | 0.052544   | 0.052544   | 0.052544   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2913     | 0.2913     | 0.2913     |   0.0 |  1.30
Other   |            | 0.04074    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7887 ave 7887 max 7887 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:  562058 ave 562058 max 562058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562058
Ave neighs/atom = 140.514
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 = 273.481406758246, Press = -5.48321408454687
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   -14007.134   -14007.134   -14149.953   -14149.953    276.29437    276.29437    69545.483    69545.483    15.285292    15.285292 
   12000   -14018.882   -14018.882    -14157.24    -14157.24    267.66293    267.66293    69405.093    69405.093    292.92266    292.92266 
Loop time of 20.0964 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.299 ns/day, 5.582 hours/ns, 49.760 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.585     | 19.585     | 19.585     |   0.0 | 97.46
Neigh   | 0.073243   | 0.073243   | 0.073243   |   0.0 |  0.36
Comm    | 0.11312    | 0.11312    | 0.11312    |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30401    | 0.30401    | 0.30401    |   0.0 |  1.51
Other   |            | 0.02071    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7955 ave 7955 max 7955 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:  562100 ave 562100 max 562100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562100
Ave neighs/atom = 140.525
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 = 273.346369899681, Press = -1.59806945706929
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   -14018.882   -14018.882    -14157.24    -14157.24    267.66293    267.66293    69405.093    69405.093    292.92266    292.92266 
   13000   -14011.783   -14011.783   -14154.311   -14154.311    275.72921    275.72921    69616.702    69616.702   -992.03899   -992.03899 
Loop time of 17.9583 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.811 ns/day, 4.988 hours/ns, 55.684 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.477     | 17.477     | 17.477     |   0.0 | 97.32
Neigh   | 0.17787    | 0.17787    | 0.17787    |   0.0 |  0.99
Comm    | 0.053711   | 0.053711   | 0.053711   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22848    | 0.22848    | 0.22848    |   0.0 |  1.27
Other   |            | 0.02097    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7946 ave 7946 max 7946 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:  562254 ave 562254 max 562254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562254
Ave neighs/atom = 140.564
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"
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
69486.9993161745

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0