# 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 4.909122220426797*${_u_distance}
variable latticeconst_converted equal 4.909122220426797*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9091222204268
Lattice spacing in x,y,z = 4.90912 4.90912 4.90912
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.0912 49.0912 49.0912)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000402927 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 118307.297555558    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 118307.297555558*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 118307.297555558 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7958.1449   -7958.1449   -8120.0157   -8120.0157       313.15       313.15     118307.3     118307.3    1461.4273    1461.4273 
    1000    -7815.547    -7815.547   -7970.4668   -7970.4668    299.70287    299.70287    121547.15    121547.15   -186.31607   -186.31607 
Loop time of 9.21546 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.376 ns/day, 2.560 hours/ns, 108.513 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6857     | 8.6857     | 8.6857     |   0.0 | 94.25
Neigh   | 0.081067   | 0.081067   | 0.081067   |   0.0 |  0.88
Comm    | 0.080775   | 0.080775   | 0.080775   |   0.0 |  0.88
Output  | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 |   0.0 |  0.00
Modify  | 0.32811    | 0.32811    | 0.32811    |   0.0 |  3.56
Other   |            | 0.03971    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5696 ave 5696 max 5696 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:  241970 ave 241970 max 241970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241970
Ave neighs/atom = 60.4925
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -7815.547    -7815.547   -7970.4668   -7970.4668    299.70287    299.70287    121547.15    121547.15   -186.31607   -186.31607 
    2000    -7819.857    -7819.857   -7983.6735   -7983.6735    316.91415    316.91415    121328.59    121328.59   -22.987677   -22.987677 
Loop time of 7.06961 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.221 ns/day, 1.964 hours/ns, 141.450 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7135     | 6.7135     | 6.7135     |   0.0 | 94.96
Neigh   | 0.042133   | 0.042133   | 0.042133   |   0.0 |  0.60
Comm    | 0.040152   | 0.040152   | 0.040152   |   0.0 |  0.57
Output  | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 |   0.0 |  0.00
Modify  | 0.23399    | 0.23399    | 0.23399    |   0.0 |  3.31
Other   |            | 0.03974    |            |       |  0.56

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5676 ave 5676 max 5676 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:  241504 ave 241504 max 241504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241504
Ave neighs/atom = 60.376
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -7819.857    -7819.857   -7983.6735   -7983.6735    316.91415    316.91415    121328.59    121328.59   -22.987677   -22.987677 
    3000   -7824.3809   -7824.3809   -7983.6055   -7983.6055    308.03081    308.03081    121307.48    121307.48    73.973951    73.973951 
Loop time of 7.11299 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.147 ns/day, 1.976 hours/ns, 140.588 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7726     | 6.7726     | 6.7726     |   0.0 | 95.21
Neigh   | 0.079951   | 0.079951   | 0.079951   |   0.0 |  1.12
Comm    | 0.060084   | 0.060084   | 0.060084   |   0.0 |  0.84
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.18094    | 0.18094    | 0.18094    |   0.0 |  2.54
Other   |            | 0.01934    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5715 ave 5715 max 5715 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:  241152 ave 241152 max 241152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241152
Ave neighs/atom = 60.288
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7824.3809   -7824.3809   -7983.6055   -7983.6055    308.03081    308.03081    121307.48    121307.48    73.973951    73.973951 
    4000    -7819.018    -7819.018   -7981.7695   -7981.7695    314.85394    314.85394    121288.86    121288.86    264.17377    264.17377 
Loop time of 7.0104 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.325 ns/day, 1.947 hours/ns, 142.645 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6648     | 6.6648     | 6.6648     |   0.0 | 95.07
Neigh   | 0.048386   | 0.048386   | 0.048386   |   0.0 |  0.69
Comm    | 0.080065   | 0.080065   | 0.080065   |   0.0 |  1.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.19731    | 0.19731    | 0.19731    |   0.0 |  2.81
Other   |            | 0.01984    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5685 ave 5685 max 5685 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:  241456 ave 241456 max 241456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241456
Ave neighs/atom = 60.364
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -7819.018    -7819.018   -7981.7695   -7981.7695    314.85394    314.85394    121288.86    121288.86    264.17377    264.17377 
    5000   -7822.5735   -7822.5735   -7980.0104   -7980.0104    304.57228    304.57228    121455.14    121455.14   -433.87926   -433.87926 
Loop time of 8.2261 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.503 ns/day, 2.285 hours/ns, 121.564 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7565     | 7.7565     | 7.7565     |   0.0 | 94.29
Neigh   | 0.059165   | 0.059165   | 0.059165   |   0.0 |  0.72
Comm    | 0.070769   | 0.070769   | 0.070769   |   0.0 |  0.86
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27965    | 0.27965    | 0.27965    |   0.0 |  3.40
Other   |            | 0.05998    |            |       |  0.73

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5703 ave 5703 max 5703 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:  240850 ave 240850 max 240850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240850
Ave neighs/atom = 60.2125
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 = 307.805152595335, Press = -225.746868184237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7822.5735   -7822.5735   -7980.0104   -7980.0104    304.57228    304.57228    121455.14    121455.14   -433.87926   -433.87926 
    6000    -7819.581    -7819.581   -7981.2298   -7981.2298    312.72057    312.72057    121213.78    121213.78    705.03102    705.03102 
Loop time of 7.67053 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.264 ns/day, 2.131 hours/ns, 130.369 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3499     | 7.3499     | 7.3499     |   0.0 | 95.82
Neigh   | 0.028187   | 0.028187   | 0.028187   |   0.0 |  0.37
Comm    | 0.060248   | 0.060248   | 0.060248   |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21253    | 0.21253    | 0.21253    |   0.0 |  2.77
Other   |            | 0.01967    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5678 ave 5678 max 5678 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:  241256 ave 241256 max 241256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241256
Ave neighs/atom = 60.314
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 = 312.797460426873, Press = 6.89128881327273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -7819.581    -7819.581   -7981.2298   -7981.2298    312.72057    312.72057    121213.78    121213.78    705.03102    705.03102 
    7000   -7820.3285   -7820.3285   -7980.9847   -7980.9847    310.80038    310.80038    121216.55    121216.55    744.63588    744.63588 
Loop time of 8.33114 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.371 ns/day, 2.314 hours/ns, 120.032 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8056     | 7.8056     | 7.8056     |   0.0 | 93.69
Neigh   | 0.061486   | 0.061486   | 0.061486   |   0.0 |  0.74
Comm    | 0.10059    | 0.10059    | 0.10059    |   0.0 |  1.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32373    | 0.32373    | 0.32373    |   0.0 |  3.89
Other   |            | 0.03968    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5672 ave 5672 max 5672 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:  241610 ave 241610 max 241610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241610
Ave neighs/atom = 60.4025
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.083190211064, Press = -9.7620240310549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7820.3285   -7820.3285   -7980.9847   -7980.9847    310.80038    310.80038    121216.55    121216.55    744.63588    744.63588 
    8000   -7816.5471   -7816.5471   -7979.7971   -7979.7971    315.81814    315.81814     121495.3     121495.3   -569.97702   -569.97702 
Loop time of 8.1917 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.547 ns/day, 2.275 hours/ns, 122.075 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6909     | 7.6909     | 7.6909     |   0.0 | 93.89
Neigh   | 0.067667   | 0.067667   | 0.067667   |   0.0 |  0.83
Comm    | 0.040507   | 0.040507   | 0.040507   |   0.0 |  0.49
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34292    | 0.34292    | 0.34292    |   0.0 |  4.19
Other   |            | 0.04968    |            |       |  0.61

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5669 ave 5669 max 5669 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:  241774 ave 241774 max 241774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241774
Ave neighs/atom = 60.4435
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.267282012445, Press = -8.27291929350178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7816.5471   -7816.5471   -7979.7971   -7979.7971    315.81814    315.81814     121495.3     121495.3   -569.97702   -569.97702 
    9000   -7825.3932   -7825.3932   -7984.2044   -7984.2044    307.23096    307.23096    121474.61    121474.61   -803.89774   -803.89774 
Loop time of 8.68694 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.946 ns/day, 2.413 hours/ns, 115.115 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0626     | 8.0626     | 8.0626     |   0.0 | 92.81
Neigh   | 0.081984   | 0.081984   | 0.081984   |   0.0 |  0.94
Comm    | 0.079907   | 0.079907   | 0.079907   |   0.0 |  0.92
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38272    | 0.38272    | 0.38272    |   0.0 |  4.41
Other   |            | 0.07971    |            |       |  0.92

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5702 ave 5702 max 5702 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:  241710 ave 241710 max 241710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241710
Ave neighs/atom = 60.4275
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.423348082695, Press = -0.370163169371247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7825.3932   -7825.3932   -7984.2044   -7984.2044    307.23096    307.23096    121474.61    121474.61   -803.89774   -803.89774 
   10000   -7822.1286   -7822.1286   -7985.1847   -7985.1847    315.44303    315.44303     121234.5     121234.5    395.59448    395.59448 
Loop time of 9.23644 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.354 ns/day, 2.566 hours/ns, 108.267 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6846     | 8.6846     | 8.6846     |   0.0 | 94.03
Neigh   | 0.051596   | 0.051596   | 0.051596   |   0.0 |  0.56
Comm    | 0.11999    | 0.11999    | 0.11999    |   0.0 |  1.30
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.36063    | 0.36063    | 0.36063    |   0.0 |  3.90
Other   |            | 0.01958    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5691 ave 5691 max 5691 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:  241224 ave 241224 max 241224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241224
Ave neighs/atom = 60.306
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
121349.420860326

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0