# 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
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Pb

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_001
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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_325675357262_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

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 326.486 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.265 ns/day, 90.691 hours/ns, 3.063 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    | 325.51     | 325.51     | 325.51     |   0.0 | 99.70
Neigh   | 0.092718   | 0.092718   | 0.092718   |   0.0 |  0.03
Comm    | 0.14389    | 0.14389    | 0.14389    |   0.0 |  0.04
Output  | 0.00026103 | 0.00026103 | 0.00026103 |   0.0 |  0.00
Modify  | 0.64425    | 0.64425    | 0.64425    |   0.0 |  0.20
Other   |            | 0.09589    |            |       |  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
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) = 4.232 | 4.232 | 4.232 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 320.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.270 ns/day, 88.919 hours/ns, 3.124 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    | 319.09     | 319.09     | 319.09     |   0.0 | 99.68
Neigh   | 0.14024    | 0.14024    | 0.14024    |   0.0 |  0.04
Comm    | 0.14543    | 0.14543    | 0.14543    |   0.0 |  0.05
Output  | 0.00025823 | 0.00025823 | 0.00025823 |   0.0 |  0.00
Modify  | 0.63876    | 0.63876    | 0.63876    |   0.0 |  0.20
Other   |            | 0.09666    |            |       |  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
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) = 4.232 | 4.232 | 4.232 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 320.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.270 ns/day, 88.979 hours/ns, 3.122 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    | 319.4      | 319.4      | 319.4      |   0.0 | 99.71
Neigh   | 0.046817   | 0.046817   | 0.046817   |   0.0 |  0.01
Comm    | 0.14522    | 0.14522    | 0.14522    |   0.0 |  0.05
Output  | 0.0002131  | 0.0002131  | 0.0002131  |   0.0 |  0.00
Modify  | 0.63968    | 0.63968    | 0.63968    |   0.0 |  0.20
Other   |            | 0.0967     |            |       |  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
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) = 4.232 | 4.232 | 4.232 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 320.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.269 ns/day, 89.054 hours/ns, 3.119 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    | 319.62     | 319.62     | 319.62     |   0.0 | 99.70
Neigh   | 0.093391   | 0.093391   | 0.093391   |   0.0 |  0.03
Comm    | 0.14369    | 0.14369    | 0.14369    |   0.0 |  0.04
Output  | 0.00021002 | 0.00021002 | 0.00021002 |   0.0 |  0.00
Modify  | 0.63636    | 0.63636    | 0.63636    |   0.0 |  0.20
Other   |            | 0.09669    |            |       |  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
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) = 4.232 | 4.232 | 4.232 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 318.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.271 ns/day, 88.450 hours/ns, 3.141 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    | 317.54     | 317.54     | 317.54     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14138    | 0.14138    | 0.14138    |   0.0 |  0.04
Output  | 0.00017939 | 0.00017939 | 0.00017939 |   0.0 |  0.00
Modify  | 0.63972    | 0.63972    | 0.63972    |   0.0 |  0.20
Other   |            | 0.09687    |            |       |  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:      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 = 260.508431614416, Press = -84.3656260897776
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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 320.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.270 ns/day, 88.987 hours/ns, 3.122 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    | 319.36     | 319.36     | 319.36     |   0.0 | 99.69
Neigh   | 0.093437   | 0.093437   | 0.093437   |   0.0 |  0.03
Comm    | 0.14328    | 0.14328    | 0.14328    |   0.0 |  0.04
Output  | 0.00022944 | 0.00022944 | 0.00022944 |   0.0 |  0.00
Modify  | 0.66143    | 0.66143    | 0.66143    |   0.0 |  0.21
Other   |            | 0.09633    |            |       |  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 = 253.637289258092, Press = 1.16530964649832
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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 321.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.269 ns/day, 89.228 hours/ns, 3.113 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    | 320.22     | 320.22     | 320.22     |   0.0 | 99.69
Neigh   | 0.093811   | 0.093811   | 0.093811   |   0.0 |  0.03
Comm    | 0.14476    | 0.14476    | 0.14476    |   0.0 |  0.05
Output  | 0.00017624 | 0.00017624 | 0.00017624 |   0.0 |  0.00
Modify  | 0.66152    | 0.66152    | 0.66152    |   0.0 |  0.21
Other   |            | 0.09663    |            |       |  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:      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 = 253.269036129187, Press = -8.14426523957734
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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 320.866 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.269 ns/day, 89.130 hours/ns, 3.117 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    | 319.82     | 319.82     | 319.82     |   0.0 | 99.67
Neigh   | 0.14047    | 0.14047    | 0.14047    |   0.0 |  0.04
Comm    | 0.14585    | 0.14585    | 0.14585    |   0.0 |  0.05
Output  | 0.00022288 | 0.00022288 | 0.00022288 |   0.0 |  0.00
Modify  | 0.66281    | 0.66281    | 0.66281    |   0.0 |  0.21
Other   |            | 0.09566    |            |       |  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:      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 = 253.290671402122, Press = 1.22841979116429
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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 326.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.264 ns/day, 90.805 hours/ns, 3.059 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 325.83     | 325.83     | 325.83     |   0.0 | 99.67
Neigh   | 0.14118    | 0.14118    | 0.14118    |   0.0 |  0.04
Comm    | 0.14932    | 0.14932    | 0.14932    |   0.0 |  0.05
Output  | 0.00023287 | 0.00023287 | 0.00023287 |   0.0 |  0.00
Modify  | 0.67784    | 0.67784    | 0.67784    |   0.0 |  0.21
Other   |            | 0.09644    |            |       |  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:      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 = 253.106710692874, Press = 1.30227547262023
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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 374.112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.231 ns/day, 103.920 hours/ns, 2.673 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    | 372.9      | 372.9      | 372.9      |   0.0 | 99.68
Neigh   | 0.10193    | 0.10193    | 0.10193    |   0.0 |  0.03
Comm    | 0.16778    | 0.16778    | 0.16778    |   0.0 |  0.04
Output  | 0.00017986 | 0.00017986 | 0.00017986 |   0.0 |  0.00
Modify  | 0.83461    | 0.83461    | 0.83461    |   0.0 |  0.22
Other   |            | 0.1058     |            |       |  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 = 252.985692394159, Press = -4.07239972962351
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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 375.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.301 hours/ns, 2.663 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    | 374.27     | 374.27     | 374.27     |   0.0 | 99.68
Neigh   | 0.10201    | 0.10201    | 0.10201    |   0.0 |  0.03
Comm    | 0.16834    | 0.16834    | 0.16834    |   0.0 |  0.04
Output  | 0.00021738 | 0.00021738 | 0.00021738 |   0.0 |  0.00
Modify  | 0.83253    | 0.83253    | 0.83253    |   0.0 |  0.22
Other   |            | 0.1057     |            |       |  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:      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 = 252.934124884872, Press = 1.00301808035474
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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 374.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.231 ns/day, 104.103 hours/ns, 2.668 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 373.5      | 373.5      | 373.5      |   0.0 | 99.66
Neigh   | 0.15409    | 0.15409    | 0.15409    |   0.0 |  0.04
Comm    | 0.16874    | 0.16874    | 0.16874    |   0.0 |  0.05
Output  | 0.00022917 | 0.00022917 | 0.00022917 |   0.0 |  0.00
Modify  | 0.83601    | 0.83601    | 0.83601    |   0.0 |  0.22
Other   |            | 0.1055     |            |       |  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:      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 = 253.10898099729, Press = -1.34959001271588
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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   -310.13613   -310.13613 
Loop time of 329.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.262 ns/day, 91.554 hours/ns, 3.034 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    | 328.57     | 328.57     | 328.57     |   0.0 | 99.69
Neigh   | 0.093734   | 0.093734   | 0.093734   |   0.0 |  0.03
Comm    | 0.15181    | 0.15181    | 0.15181    |   0.0 |  0.05
Output  | 0.00017813 | 0.00017813 | 0.00017813 |   0.0 |  0.00
Modify  | 0.68564    | 0.68564    | 0.68564    |   0.0 |  0.21
Other   |            | 0.09439    |            |       |  0.03

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 = 253.083273685254, Press = -0.624334524863875
next a
jump SELF 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) = 4.232 | 4.232 | 4.232 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   -310.13613   -310.13613 
   14000   -7892.8557   -7892.8557    -8023.766    -8023.766    253.25479    253.25479    123893.56    123893.56    75.364326    75.364326 
Loop time of 322.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.268 ns/day, 89.641 hours/ns, 3.099 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 321.71     | 321.71     | 321.71     |   0.0 | 99.69
Neigh   | 0.094306   | 0.094306   | 0.094306   |   0.0 |  0.03
Comm    | 0.14854    | 0.14854    | 0.14854    |   0.0 |  0.05
Output  | 0.00017784 | 0.00017784 | 0.00017784 |   0.0 |  0.00
Modify  | 0.6621     | 0.6621     | 0.6621     |   0.0 |  0.21
Other   |            | 0.09335    |            |       |  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:      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
123888.186754658

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0