# 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 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
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 = 0.001 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_KimLee_2017_MgPb__MO_325675357262_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 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    1152.5622    1152.5622 
    1000   -7880.5102   -7880.5102    -8022.472    -8022.472    274.63472    274.63472    123764.56    123764.56    508.08097    508.08097 
Loop time of 60.1601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.436 ns/day, 16.711 hours/ns, 16.622 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.946     | 59.946     | 59.946     |   0.0 | 99.64
Neigh   | 0.019559   | 0.019559   | 0.019559   |   0.0 |  0.03
Comm    | 0.034499   | 0.034499   | 0.034499   |   0.0 |  0.06
Output  | 4.29e-05   | 4.29e-05   | 4.29e-05   |   0.0 |  0.00
Modify  | 0.14332    | 0.14332    | 0.14332    |   0.0 |  0.24
Other   |            | 0.01648    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      283402.0 ave      283402 max      283402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283402
Ave neighs/atom = 70.850500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7880.5102   -7880.5102    -8022.472    -8022.472    274.63472    274.63472    123764.56    123764.56    508.08097    508.08097 
    2000   -7890.6261   -7890.6261   -8023.1052   -8023.1052    256.28981    256.28981    123919.16    123919.16   -66.556786   -66.556786 
Loop time of 57.7137 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.497 ns/day, 16.032 hours/ns, 17.327 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.492     | 57.492     | 57.492     |   0.0 | 99.62
Neigh   | 0.030481   | 0.030481   | 0.030481   |   0.0 |  0.05
Comm    | 0.033876   | 0.033876   | 0.033876   |   0.0 |  0.06
Output  | 4.08e-05   | 4.08e-05   | 4.08e-05   |   0.0 |  0.00
Modify  | 0.14167    | 0.14167    | 0.14167    |   0.0 |  0.25
Other   |            | 0.01607    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284882.0 ave      284882 max      284882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284882
Ave neighs/atom = 71.220500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7890.6261   -7890.6261   -8023.1052   -8023.1052    256.28981    256.28981    123919.16    123919.16   -66.556786   -66.556786 
    3000   -7884.5478   -7884.5478   -8018.4232   -8018.4232    258.99109    258.99109    124082.67    124082.67   -294.57555   -294.57555 
Loop time of 56.6713 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.525 ns/day, 15.742 hours/ns, 17.646 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.474     | 56.474     | 56.474     |   0.0 | 99.65
Neigh   | 0.0085799  | 0.0085799  | 0.0085799  |   0.0 |  0.02
Comm    | 0.033319   | 0.033319   | 0.033319   |   0.0 |  0.06
Output  | 4.94e-05   | 4.94e-05   | 4.94e-05   |   0.0 |  0.00
Modify  | 0.13971    | 0.13971    | 0.13971    |   0.0 |  0.25
Other   |            | 0.01592    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285686.0 ave      285686 max      285686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285686
Ave neighs/atom = 71.421500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7884.5478   -7884.5478   -8018.4232   -8018.4232    258.99109    258.99109    124082.67    124082.67   -294.57555   -294.57555 
    4000   -7893.1713   -7893.1713   -8020.6732   -8020.6732    246.66104    246.66104    123936.33    123936.33     35.41123     35.41123 
Loop time of 59.3092 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.457 ns/day, 16.475 hours/ns, 16.861 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.096     | 59.096     | 59.096     |   0.0 | 99.64
Neigh   | 0.019644   | 0.019644   | 0.019644   |   0.0 |  0.03
Comm    | 0.034509   | 0.034509   | 0.034509   |   0.0 |  0.06
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.14306    | 0.14306    | 0.14306    |   0.0 |  0.24
Other   |            | 0.0164     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      286376.0 ave      286376 max      286376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286376
Ave neighs/atom = 71.594000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7893.1713   -7893.1713   -8020.6732   -8020.6732    246.66104    246.66104    123936.33    123936.33     35.41123     35.41123 
    5000   -7888.0426   -7888.0426   -8021.9931   -8021.9931    259.13633    259.13633    123983.25    123983.25   -143.41618   -143.41618 
Loop time of 118.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.813 hours/ns, 8.465 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.89     | 117.89     | 117.89     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047643   | 0.047643   | 0.047643   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.1698     | 0.1698     | 0.1698     |   0.0 |  0.14
Other   |            | 0.01868    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      284926.0 ave      284926 max      284926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284926
Ave neighs/atom = 71.231500
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 = 260.508431614414, Press = -84.3656260908436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7888.0426   -7888.0426   -8021.9931   -8021.9931    259.13633    259.13633    123983.25    123983.25   -143.41618   -143.41618 
    6000   -7897.2853   -7897.2853   -8025.9138   -8025.9138    248.84047    248.84047    123844.35    123844.35     55.72873     55.72873 
Loop time of 139.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.853 hours/ns, 7.150 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.39     | 139.39     | 139.39     |   0.0 | 99.66
Neigh   | 0.031967   | 0.031967   | 0.031967   |   0.0 |  0.02
Comm    | 0.060984   | 0.060984   | 0.060984   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.34372    | 0.34372    | 0.34372    |   0.0 |  0.25
Other   |            | 0.03838    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      286174.0 ave      286174 max      286174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286174
Ave neighs/atom = 71.543500
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 = 253.63728925809, Press = 1.16530964638207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7897.2853   -7897.2853   -8025.9138   -8025.9138    248.84047    248.84047    123844.35    123844.35     55.72873     55.72873 
    7000   -7893.2456   -7893.2456   -8024.2388   -8024.2388    253.41516    253.41516    123807.25    123807.25    297.31625    297.31625 
Loop time of 139.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.851 hours/ns, 7.150 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.36     | 139.36     | 139.36     |   0.0 | 99.64
Neigh   | 0.072292   | 0.072292   | 0.072292   |   0.0 |  0.05
Comm    | 0.088719   | 0.088719   | 0.088719   |   0.0 |  0.06
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.32772    | 0.32772    | 0.32772    |   0.0 |  0.23
Other   |            | 0.01888    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285538.0 ave      285538 max      285538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285538
Ave neighs/atom = 71.384500
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 = 253.269036129189, Press = -8.14426523927396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7893.2456   -7893.2456   -8024.2388   -8024.2388    253.41516    253.41516    123807.25    123807.25    297.31625    297.31625 
    8000   -7893.5497   -7893.5497   -8022.2824   -8022.2824    249.04212    249.04212    124110.51    124110.51   -700.97758   -700.97758 
Loop time of 141.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.336 hours/ns, 7.062 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    | 141.11     | 141.11     | 141.11     |   0.0 | 99.64
Neigh   | 0.086459   | 0.086459   | 0.086459   |   0.0 |  0.06
Comm    | 0.078086   | 0.078086   | 0.078086   |   0.0 |  0.06
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.31105    | 0.31105    | 0.31105    |   0.0 |  0.22
Other   |            | 0.02824    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285740.0 ave      285740 max      285740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285740
Ave neighs/atom = 71.435000
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 = 253.290671402124, Press = 1.22841979079583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7893.5497   -7893.5497   -8022.2824   -8022.2824    249.04212    249.04212    124110.51    124110.51   -700.97758   -700.97758 
    9000   -7898.2433   -7898.2433   -8026.6057   -8026.6057    248.32582    248.32582    123718.72    123718.72    471.61009    471.61009 
Loop time of 139.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.840 hours/ns, 7.152 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.38     | 139.38     | 139.38     |   0.0 | 99.68
Neigh   | 0.071604   | 0.071604   | 0.071604   |   0.0 |  0.05
Comm    | 0.038657   | 0.038657   | 0.038657   |   0.0 |  0.03
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.3147     | 0.3147     | 0.3147     |   0.0 |  0.23
Other   |            | 0.01817    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      284962.0 ave      284962 max      284962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284962
Ave neighs/atom = 71.240500
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 = 253.106710692872, Press = 1.30227547288815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7898.2433   -7898.2433   -8026.6057   -8026.6057    248.32582    248.32582    123718.72    123718.72    471.61009    471.61009 
   10000    -7899.828    -7899.828   -8028.6595   -8028.6595    249.23319    249.23319     123895.1     123895.1   -297.52018   -297.52018 
Loop time of 142.048 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.458 hours/ns, 7.040 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.57     | 141.57     | 141.57     |   0.0 | 99.66
Neigh   | 0.042341   | 0.042341   | 0.042341   |   0.0 |  0.03
Comm    | 0.038092   | 0.038092   | 0.038092   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.36244    | 0.36244    | 0.36244    |   0.0 |  0.26
Other   |            | 0.03815    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285378.0 ave      285378 max      285378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285378
Ave neighs/atom = 71.344500
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 = 252.985692394166, Press = -4.07239972982662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7899.828    -7899.828   -8028.6595   -8028.6595    249.23319    249.23319     123895.1     123895.1   -297.52018   -297.52018 
   11000   -7894.6012   -7894.6012   -8024.2894   -8024.2894    250.89066    250.89066    123900.26    123900.26    8.0376094    8.0376094 
Loop time of 142.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.699 hours/ns, 6.997 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.45     | 142.45     | 142.45     |   0.0 | 99.67
Neigh   | 0.062246   | 0.062246   | 0.062246   |   0.0 |  0.04
Comm    | 0.10307    | 0.10307    | 0.10307    |   0.0 |  0.07
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28305    | 0.28305    | 0.28305    |   0.0 |  0.20
Other   |            | 0.01831    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285026.0 ave      285026 max      285026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285026
Ave neighs/atom = 71.256500
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 = 252.934124884852, Press = 1.00301808019955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7894.6012   -7894.6012   -8024.2894   -8024.2894    250.89066    250.89066    123900.26    123900.26    8.0376094    8.0376094 
   12000   -7891.9901   -7891.9901   -8024.6326   -8024.6326    256.60586    256.60586    123825.65    123825.65    263.53115    263.53115 
Loop time of 139.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.682 hours/ns, 7.181 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.78     | 138.78     | 138.78     |   0.0 | 99.66
Neigh   | 0.052482   | 0.052482   | 0.052482   |   0.0 |  0.04
Comm    | 0.068431   | 0.068431   | 0.068431   |   0.0 |  0.05
Output  | 2.53e-05   | 2.53e-05   | 2.53e-05   |   0.0 |  0.00
Modify  | 0.3331     | 0.3331     | 0.3331     |   0.0 |  0.24
Other   |            | 0.01817    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285572.0 ave      285572 max      285572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285572
Ave neighs/atom = 71.393000
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 = 253.108980997049, Press = -1.34959001259866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7891.9901   -7891.9901   -8024.6326   -8024.6326    256.60586    256.60586    123825.65    123825.65    263.53115    263.53115 
   13000   -7890.4209   -7890.4209   -8022.8588   -8022.8588    256.21013    256.21013    124011.56    124011.56   -310.13612   -310.13612 
Loop time of 141.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.348 hours/ns, 7.059 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    | 141.32     | 141.32     | 141.32     |   0.0 | 99.76
Neigh   | 0.022056   | 0.022056   | 0.022056   |   0.0 |  0.02
Comm    | 0.038294   | 0.038294   | 0.038294   |   0.0 |  0.03
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.25945    | 0.25945    | 0.25945    |   0.0 |  0.18
Other   |            | 0.01806    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      286114.0 ave      286114 max      286114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286114
Ave neighs/atom = 71.528500
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 = 253.083273692315, Press = -0.624334490175948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7890.4209   -7890.4209   -8022.8588   -8022.8588    256.21013    256.21013    124011.56    124011.56   -310.13612   -310.13612 
   14000   -7892.8557   -7892.8557    -8023.766    -8023.766    253.25479    253.25479    123893.56    123893.56    75.364332    75.364332 
Loop time of 143.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.812 hours/ns, 6.977 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.84     | 142.84     | 142.84     |   0.0 | 99.66
Neigh   | 0.042051   | 0.042051   | 0.042051   |   0.0 |  0.03
Comm    | 0.11854    | 0.11854    | 0.11854    |   0.0 |  0.08
Output  | 5.47e-05   | 5.47e-05   | 5.47e-05   |   0.0 |  0.00
Modify  | 0.26567    | 0.26567    | 0.26567    |   0.0 |  0.19
Other   |            | 0.05855    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      285916.0 ave      285916 max      285916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285916
Ave neighs/atom = 71.479000
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"
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
123888.186754684

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0