# 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 0 0) 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 0 0) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.001 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_002
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_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 60.0961 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.438 ns/day, 16.693 hours/ns, 16.640 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.92      | 59.92      | 59.92      |   0.0 | 99.71
Neigh   | 0.023135   | 0.023135   | 0.023135   |   0.0 |  0.04
Comm    | 0.022717   | 0.022717   | 0.022717   |   0.0 |  0.04
Output  | 0.0001401  | 0.0001401  | 0.0001401  |   0.0 |  0.00
Modify  | 0.11863    | 0.11863    | 0.11863    |   0.0 |  0.20
Other   |            | 0.011      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5837 ave        5837 max        5837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       283402 ave      283402 max      283402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283402
Ave neighs/atom = 70.8505
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.404 ns/day, 17.098 hours/ns, 16.246 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.366     | 61.366     | 61.366     |   0.0 | 99.69
Neigh   | 0.034592   | 0.034592   | 0.034592   |   0.0 |  0.06
Comm    | 0.023305   | 0.023305   | 0.023305   |   0.0 |  0.04
Output  | 8.4709e-05 | 8.4709e-05 | 8.4709e-05 |   0.0 |  0.00
Modify  | 0.11884    | 0.11884    | 0.11884    |   0.0 |  0.19
Other   |            | 0.01106    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       284882 ave      284882 max      284882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284882
Ave neighs/atom = 71.2205
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.4916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.405 ns/day, 17.081 hours/ns, 16.262 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.328     | 61.328     | 61.328     |   0.0 | 99.73
Neigh   | 0.011718   | 0.011718   | 0.011718   |   0.0 |  0.02
Comm    | 0.022465   | 0.022465   | 0.022465   |   0.0 |  0.04
Output  | 0.00012365 | 0.00012365 | 0.00012365 |   0.0 |  0.00
Modify  | 0.1181     | 0.1181     | 0.1181     |   0.0 |  0.19
Other   |            | 0.01089    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       285686 ave      285686 max      285686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285686
Ave neighs/atom = 71.4215
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.6977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.138 hours/ns, 16.208 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.523     | 61.523     | 61.523     |   0.0 | 99.72
Neigh   | 0.022912   | 0.022912   | 0.022912   |   0.0 |  0.04
Comm    | 0.022659   | 0.022659   | 0.022659   |   0.0 |  0.04
Output  | 0.00012602 | 0.00012602 | 0.00012602 |   0.0 |  0.00
Modify  | 0.11795    | 0.11795    | 0.11795    |   0.0 |  0.19
Other   |            | 0.01092    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       286376 ave      286376 max      286376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286376
Ave neighs/atom = 71.594
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 60.9052 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.918 hours/ns, 16.419 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.754     | 60.754     | 60.754     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021916   | 0.021916   | 0.021916   |   0.0 |  0.04
Output  | 0.0001046  | 0.0001046  | 0.0001046  |   0.0 |  0.00
Modify  | 0.11853    | 0.11853    | 0.11853    |   0.0 |  0.19
Other   |            | 0.0109     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       284926 ave      284926 max      284926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284926
Ave neighs/atom = 71.2315
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.4088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.407 ns/day, 17.058 hours/ns, 16.284 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.231     | 61.231     | 61.231     |   0.0 | 99.71
Neigh   | 0.02296    | 0.02296    | 0.02296    |   0.0 |  0.04
Comm    | 0.022391   | 0.022391   | 0.022391   |   0.0 |  0.04
Output  | 9.8625e-05 | 9.8625e-05 | 9.8625e-05 |   0.0 |  0.00
Modify  | 0.12205    | 0.12205    | 0.12205    |   0.0 |  0.20
Other   |            | 0.01081    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       286174 ave      286174 max      286174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286174
Ave neighs/atom = 71.5435
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.7361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.149 hours/ns, 16.198 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.559     | 61.559     | 61.559     |   0.0 | 99.71
Neigh   | 0.022591   | 0.022591   | 0.022591   |   0.0 |  0.04
Comm    | 0.022362   | 0.022362   | 0.022362   |   0.0 |  0.04
Output  | 8.2955e-05 | 8.2955e-05 | 8.2955e-05 |   0.0 |  0.00
Modify  | 0.12156    | 0.12156    | 0.12156    |   0.0 |  0.20
Other   |            | 0.01068    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       285538 ave      285538 max      285538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285538
Ave neighs/atom = 71.3845
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.6717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.401 ns/day, 17.131 hours/ns, 16.215 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.481     | 61.481     | 61.481     |   0.0 | 99.69
Neigh   | 0.034768   | 0.034768   | 0.034768   |   0.0 |  0.06
Comm    | 0.023209   | 0.023209   | 0.023209   |   0.0 |  0.04
Output  | 4.1438e-05 | 4.1438e-05 | 4.1438e-05 |   0.0 |  0.00
Modify  | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.20
Other   |            | 0.01089    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       285740 ave      285740 max      285740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285740
Ave neighs/atom = 71.435
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.7733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.399 ns/day, 17.159 hours/ns, 16.188 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.582     | 61.582     | 61.582     |   0.0 | 99.69
Neigh   | 0.034663   | 0.034663   | 0.034663   |   0.0 |  0.06
Comm    | 0.022927   | 0.022927   | 0.022927   |   0.0 |  0.04
Output  | 6.2597e-05 | 6.2597e-05 | 6.2597e-05 |   0.0 |  0.00
Modify  | 0.12216    | 0.12216    | 0.12216    |   0.0 |  0.20
Other   |            | 0.01101    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5837 ave        5837 max        5837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       284962 ave      284962 max      284962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284962
Ave neighs/atom = 71.2405
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.5809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.106 hours/ns, 16.239 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.403     | 61.403     | 61.403     |   0.0 | 99.71
Neigh   | 0.023198   | 0.023198   | 0.023198   |   0.0 |  0.04
Comm    | 0.022626   | 0.022626   | 0.022626   |   0.0 |  0.04
Output  | 4.4924e-05 | 4.4924e-05 | 4.4924e-05 |   0.0 |  0.00
Modify  | 0.12153    | 0.12153    | 0.12153    |   0.0 |  0.20
Other   |            | 0.01099    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       285378 ave      285378 max      285378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285378
Ave neighs/atom = 71.3445
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.9007 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.396 ns/day, 17.195 hours/ns, 16.155 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.722     | 61.722     | 61.722     |   0.0 | 99.71
Neigh   | 0.023445   | 0.023445   | 0.023445   |   0.0 |  0.04
Comm    | 0.022801   | 0.022801   | 0.022801   |   0.0 |  0.04
Output  | 8.3075e-05 | 8.3075e-05 | 8.3075e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.20
Other   |            | 0.01081    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       285026 ave      285026 max      285026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285026
Ave neighs/atom = 71.2565
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.5993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.111 hours/ns, 16.234 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.409     | 61.409     | 61.409     |   0.0 | 99.69
Neigh   | 0.03471    | 0.03471    | 0.03471    |   0.0 |  0.06
Comm    | 0.022873   | 0.022873   | 0.022873   |   0.0 |  0.04
Output  | 5.0024e-05 | 5.0024e-05 | 5.0024e-05 |   0.0 |  0.00
Modify  | 0.12205    | 0.12205    | 0.12205    |   0.0 |  0.20
Other   |            | 0.01085    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       285572 ave      285572 max      285572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285572
Ave neighs/atom = 71.393
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.7777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.399 ns/day, 17.160 hours/ns, 16.187 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.601     | 61.601     | 61.601     |   0.0 | 99.71
Neigh   | 0.022528   | 0.022528   | 0.022528   |   0.0 |  0.04
Comm    | 0.022351   | 0.022351   | 0.022351   |   0.0 |  0.04
Output  | 8.7534e-05 | 8.7534e-05 | 8.7534e-05 |   0.0 |  0.00
Modify  | 0.12144    | 0.12144    | 0.12144    |   0.0 |  0.20
Other   |            | 0.01071    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5839 ave        5839 max        5839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       286114 ave      286114 max      286114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286114
Ave neighs/atom = 71.5285
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 61.7878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.398 ns/day, 17.163 hours/ns, 16.184 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.61      | 61.61      | 61.61      |   0.0 | 99.71
Neigh   | 0.022999   | 0.022999   | 0.022999   |   0.0 |  0.04
Comm    | 0.022514   | 0.022514   | 0.022514   |   0.0 |  0.04
Output  | 0.00016414 | 0.00016414 | 0.00016414 |   0.0 |  0.00
Modify  | 0.12182    | 0.12182    | 0.12182    |   0.0 |  0.20
Other   |            | 0.01076    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       285916 ave      285916 max      285916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285916
Ave neighs/atom = 71.479
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