# 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 4.935544818639755*${_u_distance}
variable latticeconst_converted equal 4.935544818639755*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93554481863976
Lattice spacing in x,y,z = 4.93554 4.93554 4.93554
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000341177 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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
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 120227.910676901    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120227.910676901*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120227.910676901 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 14.1002
  ghost atom cutoff = 14.1002
  binsize = 7.0501, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.1002
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7968.2313   -7968.2313   -8140.4403   -8140.4403       333.15       333.15    120227.91    120227.91    1529.9088    1529.9088 
    1000   -7773.6417   -7773.6417   -7946.6957   -7946.6957    334.78463    334.78463    122595.36    122595.36    -144.3528    -144.3528 
Loop time of 59.1884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.460 ns/day, 16.441 hours/ns, 16.895 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    | 58.739     | 58.739     | 58.739     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08502    | 0.08502    | 0.08502    |   0.0 |  0.14
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.34261    | 0.34261    | 0.34261    |   0.0 |  0.58
Other   |            | 0.02218    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7773.6417   -7773.6417   -7946.6957   -7946.6957    334.78463    334.78463    122595.36    122595.36    -144.3528    -144.3528 
    2000   -7803.6167   -7803.6167   -7968.8365   -7968.8365    319.62901    319.62901    122351.97    122351.97   -156.35495   -156.35495 
Loop time of 51.1011 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.691 ns/day, 14.195 hours/ns, 19.569 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.534     | 50.534     | 50.534     |   0.0 | 98.89
Neigh   | 0.03279    | 0.03279    | 0.03279    |   0.0 |  0.06
Comm    | 0.14625    | 0.14625    | 0.14625    |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32488    | 0.32488    | 0.32488    |   0.0 |  0.64
Other   |            | 0.06267    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50455e+06 ave 1.50455e+06 max 1.50455e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504550
Ave neighs/atom = 376.137
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7803.6167   -7803.6167   -7968.8365   -7968.8365    319.62901    319.62901    122351.97    122351.97   -156.35495   -156.35495 
    3000   -7787.8976   -7787.8976   -7961.8545   -7961.8545     336.5313     336.5313    122330.56    122330.56    251.29933    251.29933 
Loop time of 53.7805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.939 hours/ns, 18.594 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.348     | 53.348     | 53.348     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15545    | 0.15545    | 0.15545    |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.23439    | 0.23439    | 0.23439    |   0.0 |  0.44
Other   |            | 0.04239    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50435e+06 ave 1.50435e+06 max 1.50435e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504350
Ave neighs/atom = 376.087
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7787.8976   -7787.8976   -7961.8545   -7961.8545     336.5313     336.5313    122330.56    122330.56    251.29933    251.29933 
    4000   -7788.4598   -7788.4598   -7963.8299   -7963.8299    339.26547    339.26547    122309.41    122309.41    276.78717    276.78717 
Loop time of 56.7896 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.521 ns/day, 15.775 hours/ns, 17.609 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.407     | 56.407     | 56.407     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12036    | 0.12036    | 0.12036    |   0.0 |  0.21
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.22005    | 0.22005    | 0.22005    |   0.0 |  0.39
Other   |            | 0.04235    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50442e+06 ave 1.50442e+06 max 1.50442e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504424
Ave neighs/atom = 376.106
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7788.4598   -7788.4598   -7963.8299   -7963.8299    339.26547    339.26547    122309.41    122309.41    276.78717    276.78717 
    5000   -7787.8378   -7787.8378   -7963.3666   -7963.3666    339.57232    339.57232    122502.07    122502.07   -356.93963   -356.93963 
Loop time of 50.3041 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.718 ns/day, 13.973 hours/ns, 19.879 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.917     | 49.917     | 49.917     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12706    | 0.12706    | 0.12706    |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.23788    | 0.23788    | 0.23788    |   0.0 |  0.47
Other   |            | 0.02228    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50448e+06 ave 1.50448e+06 max 1.50448e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504482
Ave neighs/atom = 376.12
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 = 336.000520617168, Press = 12.9714155791967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7787.8378   -7787.8378   -7963.3666   -7963.3666    339.57232    339.57232    122502.07    122502.07   -356.93963   -356.93963 
    6000   -7796.8027   -7796.8027   -7964.5654   -7964.5654    324.54824    324.54824    122133.05    122133.05    766.90219    766.90219 
Loop time of 52.9766 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.631 ns/day, 14.716 hours/ns, 18.876 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.558     | 52.558     | 52.558     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10505    | 0.10505    | 0.10505    |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29186    | 0.29186    | 0.29186    |   0.0 |  0.55
Other   |            | 0.02197    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50346e+06 ave 1.50346e+06 max 1.50346e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1503456
Ave neighs/atom = 375.864
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 = 333.188635176917, Press = -5.10480123063558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7796.8027   -7796.8027   -7964.5654   -7964.5654    324.54824    324.54824    122133.05    122133.05    766.90219    766.90219 
    7000   -7792.3242   -7792.3242    -7963.529    -7963.529    331.20722    331.20722    122589.33    122589.33   -720.76057   -720.76057 
Loop time of 56.5787 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.716 hours/ns, 17.675 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.144     | 56.144     | 56.144     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13534    | 0.13534    | 0.13534    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25746    | 0.25746    | 0.25746    |   0.0 |  0.46
Other   |            | 0.04218    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50564e+06 ave 1.50564e+06 max 1.50564e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1505636
Ave neighs/atom = 376.409
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 = 333.579393437309, Press = 5.20777418171161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7792.3242   -7792.3242    -7963.529    -7963.529    331.20722    331.20722    122589.33    122589.33   -720.76057   -720.76057 
    8000   -7791.2822   -7791.2822   -7965.0079   -7965.0079    336.08419    336.08419    122245.19    122245.19    419.39105    419.39105 
Loop time of 53.2039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.624 ns/day, 14.779 hours/ns, 18.796 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.747     | 52.747     | 52.747     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24895    | 0.24895    | 0.24895    |   0.0 |  0.47
Other   |            | 0.04218    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50288e+06 ave 1.50288e+06 max 1.50288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1502882
Ave neighs/atom = 375.721
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 = 333.252879741406, Press = -5.66223574227391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7791.2822   -7791.2822   -7965.0079   -7965.0079    336.08419    336.08419    122245.19    122245.19    419.39105    419.39105 
    9000    -7795.219    -7795.219   -7965.8355   -7965.8355    330.06927    330.06927    122476.03    122476.03   -413.50491   -413.50491 
Loop time of 55.3083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.363 hours/ns, 18.080 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.812     | 54.812     | 54.812     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11569    | 0.11569    | 0.11569    |   0.0 |  0.21
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.33872    | 0.33872    | 0.33872    |   0.0 |  0.61
Other   |            | 0.04205    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50484e+06 ave 1.50484e+06 max 1.50484e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504836
Ave neighs/atom = 376.209
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 = 332.677155866949, Press = 3.74699761118187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7795.219    -7795.219   -7965.8355   -7965.8355    330.06927    330.06927    122476.03    122476.03   -413.50491   -413.50491 
   10000    -7788.358    -7788.358    -7960.566    -7960.566      333.148      333.148    122369.87    122369.87    132.76364    132.76364 
Loop time of 52.7674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.637 ns/day, 14.658 hours/ns, 18.951 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.381     | 52.381     | 52.381     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065382   | 0.065382   | 0.065382   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27889    | 0.27889    | 0.27889    |   0.0 |  0.53
Other   |            | 0.04221    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50362e+06 ave 1.50362e+06 max 1.50362e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1503622
Ave neighs/atom = 375.906
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 = 332.796407788366, Press = -0.366229437982003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7788.358    -7788.358    -7960.566    -7960.566      333.148      333.148    122369.87    122369.87    132.76364    132.76364 
   11000   -7791.6858   -7791.6858   -7962.7101   -7962.7101    330.85795    330.85795    122534.79    122534.79   -492.55028   -492.55028 
Loop time of 47.2231 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.830 ns/day, 13.118 hours/ns, 21.176 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.834     | 46.834     | 46.834     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10674    | 0.10674    | 0.10674    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25939    | 0.25939    | 0.25939    |   0.0 |  0.55
Other   |            | 0.02271    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50409e+06 ave 1.50409e+06 max 1.50409e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504088
Ave neighs/atom = 376.022
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 = 332.946291242519, Press = -1.40999253942132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7791.6858   -7791.6858   -7962.7101   -7962.7101    330.85795    330.85795    122534.79    122534.79   -492.55028   -492.55028 
   12000   -7790.4817   -7790.4817   -7960.1552   -7960.1552    328.24487    328.24487    122257.33    122257.33     524.6024     524.6024 
Loop time of 45.9479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.880 ns/day, 12.763 hours/ns, 21.764 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.621     | 45.621     | 45.621     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065352   | 0.065352   | 0.065352   |   0.0 |  0.14
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21889    | 0.21889    | 0.21889    |   0.0 |  0.48
Other   |            | 0.0426     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50322e+06 ave 1.50322e+06 max 1.50322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1503220
Ave neighs/atom = 375.805
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 = 332.880142952153, Press = 1.62422281851697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7790.4817   -7790.4817   -7960.1552   -7960.1552    328.24487    328.24487    122257.33    122257.33     524.6024     524.6024 
   13000   -7787.2285   -7787.2285   -7962.1409   -7962.1409    338.37981    338.37981    122562.17    122562.17    -524.6185    -524.6185 
Loop time of 40.2919 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.144 ns/day, 11.192 hours/ns, 24.819 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.941     | 39.941     | 39.941     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085489   | 0.085489   | 0.085489   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24231    | 0.24231    | 0.24231    |   0.0 |  0.60
Other   |            | 0.02272    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50462e+06 ave 1.50462e+06 max 1.50462e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504622
Ave neighs/atom = 376.156
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 = 333.042340781349, Press = -2.03827872439734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7787.2285   -7787.2285   -7962.1409   -7962.1409    338.37981    338.37981    122562.17    122562.17    -524.6185    -524.6185 
   14000   -7789.7277   -7789.7277   -7964.8255   -7964.8255    338.73867    338.73867    122284.13    122284.13    301.94208    301.94208 
Loop time of 40.0764 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.156 ns/day, 11.132 hours/ns, 24.952 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.748     | 39.748     | 39.748     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065156   | 0.065156   | 0.065156   |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22064    | 0.22064    | 0.22064    |   0.0 |  0.55
Other   |            | 0.04212    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50308e+06 ave 1.50308e+06 max 1.50308e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1503084
Ave neighs/atom = 375.771
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 = 333.160929892304, Press = 1.4500627006414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7789.7277   -7789.7277   -7964.8255   -7964.8255    338.73867    338.73867    122284.13    122284.13    301.94208    301.94208 
   15000   -7784.8612   -7784.8612   -7960.1977   -7960.1977    339.20031    339.20031    122501.01    122501.01   -253.47202   -253.47202 
Loop time of 37.3802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.311 ns/day, 10.383 hours/ns, 26.752 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.017     | 37.017     | 37.017     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10227    | 0.10227    | 0.10227    |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23934    | 0.23934    | 0.23934    |   0.0 |  0.64
Other   |            | 0.0219     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50456e+06 ave 1.50456e+06 max 1.50456e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1504562
Ave neighs/atom = 376.14
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 = 333.18604812705, Press = -0.497129552886344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7784.8612   -7784.8612   -7960.1977   -7960.1977    339.20031    339.20031    122501.01    122501.01   -253.47202   -253.47202 
   16000   -7797.2743   -7797.2743   -7967.7851   -7967.7851    329.86458    329.86458    122227.01    122227.01    379.19314    379.19314 
Loop time of 35.8624 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.409 ns/day, 9.962 hours/ns, 27.884 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.526     | 35.526     | 35.526     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084943   | 0.084943   | 0.084943   |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22946    | 0.22946    | 0.22946    |   0.0 |  0.64
Other   |            | 0.02203    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50344e+06 ave 1.50344e+06 max 1.50344e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1503444
Ave neighs/atom = 375.861
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
122388.0088204

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0