# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.007 seconds

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

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_000
pair_coeff * * Pb
#=== END kim_interactions ====================================


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 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8029.1439   -8029.1439        -8160        -8160       253.15       253.15    121268.81    121268.81    1152.5618    1152.5618 
    1000   -7884.6562   -7884.6562   -8014.5505   -8014.5505    251.28915    251.28915    124144.23    124144.23    11.123737    11.123737 
Loop time of 116.749 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.430 hours/ns, 8.565 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.31     | 116.31     | 116.31     |   0.0 | 99.63
Neigh   | 0.018436   | 0.018436   | 0.018436   |   0.0 |  0.02
Comm    | 0.10373    | 0.10373    | 0.10373    |   0.0 |  0.09
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.24573    | 0.24573    | 0.24573    |   0.0 |  0.21
Other   |            | 0.06905    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4957.00 ave        4957 max        4957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218050.0 ave      218050 max      218050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218050
Ave neighs/atom = 54.512500
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7884.6562   -7884.6562   -8014.5505   -8014.5505    251.28915    251.28915    124144.23    124144.23    11.123737    11.123737 
    2000   -7894.9437   -7894.9437   -8019.4855   -8019.4855    240.93443    240.93443    124132.81    124132.81   -351.69271   -351.69271 
Loop time of 115.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.045 hours/ns, 8.668 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.84     | 114.84     | 114.84     |   0.0 | 99.55
Neigh   | 0.068242   | 0.068242   | 0.068242   |   0.0 |  0.06
Comm    | 0.033914   | 0.033914   | 0.033914   |   0.0 |  0.03
Output  | 4.05e-05   | 4.05e-05   | 4.05e-05   |   0.0 |  0.00
Modify  | 0.38212    | 0.38212    | 0.38212    |   0.0 |  0.33
Other   |            | 0.03829    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4909.00 ave        4909 max        4909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218188.0 ave      218188 max      218188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218188
Ave neighs/atom = 54.547000
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7894.9437   -7894.9437   -8019.4855   -8019.4855    240.93443    240.93443    124132.81    124132.81   -351.69271   -351.69271 
    3000   -7890.4946   -7890.4946   -8020.4411   -8020.4411    251.39032    251.39032    123934.46    123934.46    253.91289    253.91289 
Loop time of 117.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.736 ns/day, 32.623 hours/ns, 8.515 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.03     | 117.03     | 117.03     |   0.0 | 99.65
Neigh   | 0.077807   | 0.077807   | 0.077807   |   0.0 |  0.07
Comm    | 0.084706   | 0.084706   | 0.084706   |   0.0 |  0.07
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.21844    | 0.21844    | 0.21844    |   0.0 |  0.19
Other   |            | 0.02854    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4918.00 ave        4918 max        4918 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218100.0 ave      218100 max      218100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218100
Ave neighs/atom = 54.525000
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7890.4946   -7890.4946   -8020.4411   -8020.4411    251.39032    251.39032    123934.46    123934.46    253.91289    253.91289 
    4000   -7893.2255   -7893.2255   -8026.0526   -8026.0526    256.96293    256.96293    123929.59    123929.59    2.8276155    2.8276155 
Loop time of 118.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.780 hours/ns, 8.474 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.45     | 117.45     | 117.45     |   0.0 | 99.53
Neigh   | 0.055539   | 0.055539   | 0.055539   |   0.0 |  0.05
Comm    | 0.074051   | 0.074051   | 0.074051   |   0.0 |  0.06
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.3681     | 0.3681     | 0.3681     |   0.0 |  0.31
Other   |            | 0.05853    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4888.00 ave        4888 max        4888 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218024.0 ave      218024 max      218024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218024
Ave neighs/atom = 54.506000
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) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7893.2255   -7893.2255   -8026.0526   -8026.0526    256.96293    256.96293    123929.59    123929.59    2.8276155    2.8276155 
    5000   -7888.4022   -7888.4022   -8019.8465   -8019.8465    254.28799    254.28799    124043.87    124043.87    18.065549    18.065549 
Loop time of 117.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.685 hours/ns, 8.499 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.22     | 117.22     | 117.22     |   0.0 | 99.62
Neigh   | 0.057407   | 0.057407   | 0.057407   |   0.0 |  0.05
Comm    | 0.083482   | 0.083482   | 0.083482   |   0.0 |  0.07
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.29047    | 0.29047    | 0.29047    |   0.0 |  0.25
Other   |            | 0.0184     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4903.00 ave        4903 max        4903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217906.0 ave      217906 max      217906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217906
Ave neighs/atom = 54.476500
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.66102572971, Press = -96.0473547123393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7888.4022   -7888.4022   -8019.8465   -8019.8465    254.28799    254.28799    124043.87    124043.87    18.065549    18.065549 
    6000   -7890.5596   -7890.5596   -8022.2463   -8022.2463    254.75679    254.75679    124045.49    124045.49   -126.15397   -126.15397 
Loop time of 112.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.271 hours/ns, 8.883 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    | 112.19     | 112.19     | 112.19     |   0.0 | 99.66
Neigh   | 0.038221   | 0.038221   | 0.038221   |   0.0 |  0.03
Comm    | 0.074235   | 0.074235   | 0.074235   |   0.0 |  0.07
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.23681    | 0.23681    | 0.23681    |   0.0 |  0.21
Other   |            | 0.03891    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4961.00 ave        4961 max        4961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217672.0 ave      217672 max      217672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217672
Ave neighs/atom = 54.418000
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.587757053403, Press = -11.591781297544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7890.5596   -7890.5596   -8022.2463   -8022.2463    254.75679    254.75679    124045.49    124045.49   -126.15397   -126.15397 
    7000   -7893.1782   -7893.1782   -8023.5005   -8023.5005    252.11719    252.11719    124093.09    124093.09   -429.18227   -429.18227 
Loop time of 106.656 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.627 hours/ns, 9.376 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.19     | 106.19     | 106.19     |   0.0 | 99.56
Neigh   | 0.083723   | 0.083723   | 0.083723   |   0.0 |  0.08
Comm    | 0.0532     | 0.0532     | 0.0532     |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.29105    | 0.29105    | 0.29105    |   0.0 |  0.27
Other   |            | 0.03831    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4857.00 ave        4857 max        4857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217976.0 ave      217976 max      217976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217976
Ave neighs/atom = 54.494000
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 = 253.46666811874, Press = 3.69353417979609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7893.1782   -7893.1782   -8023.5005   -8023.5005    252.11719    252.11719    124093.09    124093.09   -429.18227   -429.18227 
    8000   -7894.1739   -7894.1739    -8024.592    -8024.592     252.3026     252.3026    123751.01    123751.01    780.44388    780.44388 
Loop time of 110.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.788 hours/ns, 9.022 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.37     | 110.37     | 110.37     |   0.0 | 99.58
Neigh   | 0.048627   | 0.048627   | 0.048627   |   0.0 |  0.04
Comm    | 0.12554    | 0.12554    | 0.12554    |   0.0 |  0.11
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.25548    | 0.25548    | 0.25548    |   0.0 |  0.23
Other   |            | 0.03904    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4969.00 ave        4969 max        4969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218052.0 ave      218052 max      218052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218052
Ave neighs/atom = 54.513000
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 = 253.352860267386, Press = -2.05545604494136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7894.1739   -7894.1739    -8024.592    -8024.592     252.3026     252.3026    123751.01    123751.01    780.44388    780.44388 
    9000   -7890.8958   -7890.8958   -8022.9872   -8022.9872    255.53983    255.53983    124078.44    124078.44   -297.39129   -297.39129 
Loop time of 110.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.700 hours/ns, 9.048 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.05     | 110.05     | 110.05     |   0.0 | 99.57
Neigh   | 0.057921   | 0.057921   | 0.057921   |   0.0 |  0.05
Comm    | 0.033743   | 0.033743   | 0.033743   |   0.0 |  0.03
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.34448    | 0.34448    | 0.34448    |   0.0 |  0.31
Other   |            | 0.03908    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4818.00 ave        4818 max        4818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217980.0 ave      217980 max      217980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217980
Ave neighs/atom = 54.495000
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 = 253.036219903713, Press = -4.17413973842119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7890.8958   -7890.8958   -8022.9872   -8022.9872    255.53983    255.53983    124078.44    124078.44   -297.39129   -297.39129 
   10000   -7893.8706   -7893.8706   -8022.1557   -8022.1557    248.17624    248.17624    123995.74    123995.74   -8.3942096   -8.3942096 
Loop time of 111.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.925 hours/ns, 8.982 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    | 110.82     | 110.82     | 110.82     |   0.0 | 99.54
Neigh   | 0.037289   | 0.037289   | 0.037289   |   0.0 |  0.03
Comm    | 0.09943    | 0.09943    | 0.09943    |   0.0 |  0.09
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.3458     | 0.3458     | 0.3458     |   0.0 |  0.31
Other   |            | 0.02453    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4857.00 ave        4857 max        4857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217844.0 ave      217844 max      217844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217844
Ave neighs/atom = 54.461000
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.959943378043, Press = 0.271466885399601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7893.8706   -7893.8706   -8022.1557   -8022.1557    248.17624    248.17624    123995.74    123995.74   -8.3942096   -8.3942096 
   11000   -7894.1596   -7894.1596   -8024.5624   -8024.5624    252.27306    252.27306     123984.2     123984.2   -66.011859   -66.011859 
Loop time of 110.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.784 ns/day, 30.617 hours/ns, 9.073 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.89     | 109.89     | 109.89     |   0.0 | 99.70
Neigh   | 0.018562   | 0.018562   | 0.018562   |   0.0 |  0.02
Comm    | 0.033595   | 0.033595   | 0.033595   |   0.0 |  0.03
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.25649    | 0.25649    | 0.25649    |   0.0 |  0.23
Other   |            | 0.01841    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4965.00 ave        4965 max        4965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217720.0 ave      217720 max      217720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217720
Ave neighs/atom = 54.430000
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.848543440705, Press = -1.41826415512602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7894.1596   -7894.1596   -8024.5624   -8024.5624    252.27306    252.27306     123984.2     123984.2   -66.011859   -66.011859 
   12000   -7896.6504   -7896.6504   -8024.7124   -8024.7124    247.74464    247.74464     124001.1     124001.1   -174.23008   -174.23008 
Loop time of 113.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.657 hours/ns, 8.775 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.42     | 113.42     | 113.42     |   0.0 | 99.53
Neigh   | 0.065818   | 0.065818   | 0.065818   |   0.0 |  0.06
Comm    | 0.12391    | 0.12391    | 0.12391    |   0.0 |  0.11
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.31269    | 0.31269    | 0.31269    |   0.0 |  0.27
Other   |            | 0.0385     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4957.00 ave        4957 max        4957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217756.0 ave      217756 max      217756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217756
Ave neighs/atom = 54.439000
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 = 252.875770071151, Press = -1.49752801643524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7896.6504   -7896.6504   -8024.7124   -8024.7124    247.74464    247.74464     124001.1     124001.1   -174.23008   -174.23008 
   13000   -7888.4568   -7888.4568   -8019.5151   -8019.5151    253.54112    253.54112    123983.79    123983.79    278.77471    278.77471 
Loop time of 110.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.748 hours/ns, 9.034 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.15     | 110.15     | 110.15     |   0.0 | 99.51
Neigh   | 0.038977   | 0.038977   | 0.038977   |   0.0 |  0.04
Comm    | 0.13415    | 0.13415    | 0.13415    |   0.0 |  0.12
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.33125    | 0.33125    | 0.33125    |   0.0 |  0.30
Other   |            | 0.03329    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4887.00 ave        4887 max        4887 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218004.0 ave      218004 max      218004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218004
Ave neighs/atom = 54.501000
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.026813028823, Press = 0.311782312337382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7888.4568   -7888.4568   -8019.5151   -8019.5151    253.54112    253.54112    123983.79    123983.79    278.77471    278.77471 
   14000   -7893.9758   -7893.9758   -8025.4268   -8025.4268    254.30088    254.30088     123869.2     123869.2    287.67435    287.67435 
Loop time of 107.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.804 ns/day, 29.849 hours/ns, 9.306 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.98     | 106.98     | 106.98     |   0.0 | 99.56
Neigh   | 0.075293   | 0.075293   | 0.075293   |   0.0 |  0.07
Comm    | 0.045637   | 0.045637   | 0.045637   |   0.0 |  0.04
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.31859    | 0.31859    | 0.31859    |   0.0 |  0.30
Other   |            | 0.03832    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4838.00 ave        4838 max        4838 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217724.0 ave      217724 max      217724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217724
Ave neighs/atom = 54.431000
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 = 253.122301629967, Press = -3.523657220894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7893.9758   -7893.9758   -8025.4268   -8025.4268    254.30088    254.30088     123869.2     123869.2    287.67435    287.67435 
   15000   -7895.5794   -7895.5794   -8024.3468   -8024.3468     249.1093     249.1093    124178.86    124178.86   -824.94026   -824.94026 
Loop time of 104.648 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.069 hours/ns, 9.556 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.94     | 103.94     | 103.94     |   0.0 | 99.32
Neigh   | 0.078061   | 0.078061   | 0.078061   |   0.0 |  0.07
Comm    | 0.19527    | 0.19527    | 0.19527    |   0.0 |  0.19
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.41704    | 0.41704    | 0.41704    |   0.0 |  0.40
Other   |            | 0.01974    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4979.00 ave        4979 max        4979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218162.0 ave      218162 max      218162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218162
Ave neighs/atom = 54.540500
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 = 253.130911661004, Press = -0.33568619306303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7895.5794   -7895.5794   -8024.3468   -8024.3468     249.1093     249.1093    124178.86    124178.86   -824.94026   -824.94026 
   16000   -7893.7182   -7893.7182   -8024.4723   -8024.4723     252.9527     252.9527    123848.44    123848.44    407.17617    407.17617 
Loop time of 100.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.856 ns/day, 28.033 hours/ns, 9.909 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.55     | 100.55     | 100.55     |   0.0 | 99.63
Neigh   | 0.009311   | 0.009311   | 0.009311   |   0.0 |  0.01
Comm    | 0.10386    | 0.10386    | 0.10386    |   0.0 |  0.10
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.24136    | 0.24136    | 0.24136    |   0.0 |  0.24
Other   |            | 0.01836    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4942.00 ave        4942 max        4942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      218150.0 ave      218150 max      218150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218150
Ave neighs/atom = 54.537500
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"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
123974.468210432

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0