# 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 4.210700303316116*${_u_distance}
variable latticeconst_converted equal 4.210700303316116*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.21070030331612
Lattice spacing in x,y,z = 4.2107 4.2107 4.2107
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.107 42.107 42.107)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048399 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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 74655.7039324236    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*1*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74655.7039324236*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74655.7039324236 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14732.914   -14732.914   -14905.123   -14905.123       333.15       333.15    74655.704    74655.704    2463.8287    2463.8287 
    1000   -14518.466   -14518.466   -14698.486   -14698.486    348.26037    348.26037    79335.691    79335.691    -528.1318    -528.1318 
Loop time of 58.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.818     | 57.818     | 57.818     |   0.0 | 98.50
Neigh   | 0.37411    | 0.37411    | 0.37411    |   0.0 |  0.64
Comm    | 0.127      | 0.127      | 0.127      |   0.0 |  0.22
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31721    | 0.31721    | 0.31721    |   0.0 |  0.54
Other   |            | 0.06117    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  607882 ave 607882 max 607882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607882
Ave neighs/atom = 151.97
Neighbor list builds = 9
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14518.466   -14518.466   -14698.486   -14698.486    348.26037    348.26037    79335.691    79335.691    -528.1318    -528.1318 
    2000    -14533.51    -14533.51   -14706.456   -14706.456    334.57673    334.57673     78974.78     78974.78     378.5435     378.5435 
Loop time of 61.5892 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.108 hours/ns, 16.237 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.519     | 60.519     | 60.519     |   0.0 | 98.26
Neigh   | 0.47415    | 0.47415    | 0.47415    |   0.0 |  0.77
Comm    | 0.19708    | 0.19708    | 0.19708    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.35749    | 0.35749    | 0.35749    |   0.0 |  0.58
Other   |            | 0.04101    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8150 ave 8150 max 8150 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:  608342 ave 608342 max 608342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608342
Ave neighs/atom = 152.085
Neighbor list builds = 12
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -14533.51    -14533.51   -14706.456   -14706.456    334.57673    334.57673     78974.78     78974.78     378.5435     378.5435 
    3000   -14532.933   -14532.933   -14708.112   -14708.112    338.89653    338.89653    79150.359    79150.359   -628.06924   -628.06924 
Loop time of 62.3636 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.385 ns/day, 17.323 hours/ns, 16.035 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    | 61.205     | 61.205     | 61.205     |   0.0 | 98.14
Neigh   | 0.5923     | 0.5923     | 0.5923     |   0.0 |  0.95
Comm    | 0.097121   | 0.097121   | 0.097121   |   0.0 |  0.16
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44769    | 0.44769    | 0.44769    |   0.0 |  0.72
Other   |            | 0.02126    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8118 ave 8118 max 8118 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:  607582 ave 607582 max 607582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607582
Ave neighs/atom = 151.895
Neighbor list builds = 12
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14532.933   -14532.933   -14708.112   -14708.112    338.89653    338.89653    79150.359    79150.359   -628.06924   -628.06924 
    4000   -14530.443   -14530.443   -14705.964   -14705.964    339.55741    339.55741    78989.486    78989.486    329.79487    329.79487 
Loop time of 59.5081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.452 ns/day, 16.530 hours/ns, 16.804 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.326     | 58.326     | 58.326     |   0.0 | 98.01
Neigh   | 0.50676    | 0.50676    | 0.50676    |   0.0 |  0.85
Comm    | 0.19166    | 0.19166    | 0.19166    |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46303    | 0.46303    | 0.46303    |   0.0 |  0.78
Other   |            | 0.02111    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8147 ave 8147 max 8147 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:  608392 ave 608392 max 608392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608392
Ave neighs/atom = 152.098
Neighbor list builds = 11
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14530.443   -14530.443   -14705.964   -14705.964    339.55741    339.55741    78989.486    78989.486    329.79487    329.79487 
    5000   -14536.591   -14536.591   -14706.198   -14706.198    328.11507    328.11507    79006.317    79006.317    169.01091    169.01091 
Loop time of 58.0276 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.489 ns/day, 16.119 hours/ns, 17.233 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.006     | 57.006     | 57.006     |   0.0 | 98.24
Neigh   | 0.45674    | 0.45674    | 0.45674    |   0.0 |  0.79
Comm    | 0.077451   | 0.077451   | 0.077451   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4264     | 0.4264     | 0.4264     |   0.0 |  0.73
Other   |            | 0.06128    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  608502 ave 608502 max 608502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608502
Ave neighs/atom = 152.125
Neighbor list builds = 11
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 = 330.592478908664, Press = -228.397246281103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14536.591   -14536.591   -14706.198   -14706.198    328.11507    328.11507    79006.317    79006.317    169.01091    169.01091 
    6000   -14535.656   -14535.656   -14708.851   -14708.851    335.05736    335.05736    79008.193    79008.193   -95.420462   -95.420462 
Loop time of 53.6139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.612 ns/day, 14.893 hours/ns, 18.652 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.668     | 52.668     | 52.668     |   0.0 | 98.24
Neigh   | 0.44512    | 0.44512    | 0.44512    |   0.0 |  0.83
Comm    | 0.097499   | 0.097499   | 0.097499   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36217    | 0.36217    | 0.36217    |   0.0 |  0.68
Other   |            | 0.04102    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8104 ave 8104 max 8104 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:  608066 ave 608066 max 608066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608066
Ave neighs/atom = 152.017
Neighbor list builds = 12
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 = 332.897605504907, Press = -36.4705665606775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14535.656   -14535.656   -14708.851   -14708.851    335.05736    335.05736    79008.193    79008.193   -95.420462   -95.420462 
    7000   -14532.228   -14532.228   -14705.791   -14705.791    335.76859    335.76859    78988.791    78988.791    312.51438    312.51438 
Loop time of 55.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.560 ns/day, 15.388 hours/ns, 18.052 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.392     | 54.392     | 54.392     |   0.0 | 98.19
Neigh   | 0.46295    | 0.46295    | 0.46295    |   0.0 |  0.84
Comm    | 0.11599    | 0.11599    | 0.11599    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36354    | 0.36354    | 0.36354    |   0.0 |  0.66
Other   |            | 0.06145    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  609310 ave 609310 max 609310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609310
Ave neighs/atom = 152.327
Neighbor list builds = 12
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 = 333.205761074133, Press = 6.15978566280135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14532.228   -14532.228   -14705.791   -14705.791    335.76859    335.76859    78988.791    78988.791    312.51438    312.51438 
    8000   -14535.847   -14535.847   -14707.867   -14707.867    332.78412    332.78412     79032.57     79032.57    -217.2874    -217.2874 
Loop time of 51.9643 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.663 ns/day, 14.435 hours/ns, 19.244 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.006     | 51.006     | 51.006     |   0.0 | 98.16
Neigh   | 0.40829    | 0.40829    | 0.40829    |   0.0 |  0.79
Comm    | 0.096838   | 0.096838   | 0.096838   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41208    | 0.41208    | 0.41208    |   0.0 |  0.79
Other   |            | 0.04094    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  609118 ave 609118 max 609118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609118
Ave neighs/atom = 152.28
Neighbor list builds = 11
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
79033.5318775811

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0