# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 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 = 0.004 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_LeeShimBaskes_2003_Pb__MO_019208265157_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 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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_019208265157_001#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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8029.1439     -8029.1439     -8160          -8160           253.15         253.15         121268.81      121268.81      1152.5618      1152.5618    
      1000  -7880.5102     -7880.5102     -8022.472      -8022.472       274.63472      274.63472      123764.56      123764.56      508.08101      508.08101    
Loop time of 282.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.306 ns/day, 78.550 hours/ns, 3.536 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    | 281.73     | 281.73     | 281.73     |   0.0 | 99.63
Neigh   | 0.085449   | 0.085449   | 0.085449   |   0.0 |  0.03
Comm    | 0.14819    | 0.14819    | 0.14819    |   0.0 |  0.05
Output  | 0.00023459 | 0.00023459 | 0.00023459 |   0.0 |  0.00
Modify  | 0.72062    | 0.72062    | 0.72062    |   0.0 |  0.25
Other   |            | 0.09924    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4927 ave        4927 max        4927 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:       217784 ave      217784 max      217784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217784
Ave neighs/atom = 54.446
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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      508.08101      508.08101    
      2000  -7890.6261     -7890.6261     -8023.1052     -8023.1052      256.28981      256.28981      123919.16      123919.16     -66.556789     -66.556789    
Loop time of 285.477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.303 ns/day, 79.299 hours/ns, 3.503 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    | 284.39     | 284.39     | 284.39     |   0.0 | 99.62
Neigh   | 0.12122    | 0.12122    | 0.12122    |   0.0 |  0.04
Comm    | 0.13816    | 0.13816    | 0.13816    |   0.0 |  0.05
Output  | 0.00026236 | 0.00026236 | 0.00026236 |   0.0 |  0.00
Modify  | 0.72263    | 0.72263    | 0.72263    |   0.0 |  0.25
Other   |            | 0.09995    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4875 ave        4875 max        4875 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:       217998 ave      217998 max      217998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217998
Ave neighs/atom = 54.4995
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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     -66.556789     -66.556789    
      3000  -7884.5478     -7884.5478     -8018.4232     -8018.4232      258.99109      258.99109      124082.67      124082.67     -294.57559     -294.57559    
Loop time of 265.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.777 hours/ns, 3.765 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    | 264.69     | 264.69     | 264.69     |   0.0 | 99.66
Neigh   | 0.039212   | 0.039212   | 0.039212   |   0.0 |  0.01
Comm    | 0.1285     | 0.1285     | 0.1285     |   0.0 |  0.05
Output  | 0.00022515 | 0.00022515 | 0.00022515 |   0.0 |  0.00
Modify  | 0.64397    | 0.64397    | 0.64397    |   0.0 |  0.24
Other   |            | 0.09607    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4972 ave        4972 max        4972 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:       217812 ave      217812 max      217812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217812
Ave neighs/atom = 54.453
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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     -294.57559     -294.57559    
      4000  -7893.1713     -7893.1713     -8020.6732     -8020.6732      246.66104      246.66104      123936.33      123936.33      35.411276      35.411276    
Loop time of 265.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.681 hours/ns, 3.770 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    | 264.31     | 264.31     | 264.31     |   0.0 | 99.65
Neigh   | 0.078404   | 0.078404   | 0.078404   |   0.0 |  0.03
Comm    | 0.12792    | 0.12792    | 0.12792    |   0.0 |  0.05
Output  | 0.00023307 | 0.00023307 | 0.00023307 |   0.0 |  0.00
Modify  | 0.63868    | 0.63868    | 0.63868    |   0.0 |  0.24
Other   |            | 0.09609    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4950 ave        4950 max        4950 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:       217534 ave      217534 max      217534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217534
Ave neighs/atom = 54.3835
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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      35.411276      35.411276    
      5000  -7888.0426     -7888.0426     -8021.9931     -8021.9931      259.13633      259.13633      123983.25      123983.25     -143.41619     -143.41619    
Loop time of 263.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.295 hours/ns, 3.790 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    | 263        | 263        | 263        |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12217    | 0.12217    | 0.12217    |   0.0 |  0.05
Output  | 0.00019222 | 0.00019222 | 0.00019222 |   0.0 |  0.00
Modify  | 0.64183    | 0.64183    | 0.64183    |   0.0 |  0.24
Other   |            | 0.09685    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4877 ave        4877 max        4877 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:       217892 ave      217892 max      217892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217892
Ave neighs/atom = 54.473
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 = 260.508432197239, Press = -84.3656504184959
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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     -143.41619     -143.41619    
      6000  -7897.2853     -7897.2853     -8025.9138     -8025.9138      248.84048      248.84048      123844.35      123844.35      55.72864       55.72864     
Loop time of 265.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.618 hours/ns, 3.773 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    | 264.06     | 264.06     | 264.06     |   0.0 | 99.64
Neigh   | 0.078412   | 0.078412   | 0.078412   |   0.0 |  0.03
Comm    | 0.12536    | 0.12536    | 0.12536    |   0.0 |  0.05
Output  | 0.0001891  | 0.0001891  | 0.0001891  |   0.0 |  0.00
Modify  | 0.6659     | 0.6659     | 0.6659     |   0.0 |  0.25
Other   |            | 0.09603    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4950 ave        4950 max        4950 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:       217634 ave      217634 max      217634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217634
Ave neighs/atom = 54.4085
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 = 253.637289266363, Press = 1.16531152182517
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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      248.84048      248.84048      123844.35      123844.35      55.72864       55.72864     
      7000  -7893.2456     -7893.2456     -8024.2388     -8024.2388      253.41516      253.41516      123807.25      123807.25      297.3166       297.3166     
Loop time of 265.127 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.646 hours/ns, 3.772 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    | 264.16     | 264.16     | 264.16     |   0.0 | 99.64
Neigh   | 0.078382   | 0.078382   | 0.078382   |   0.0 |  0.03
Comm    | 0.12692    | 0.12692    | 0.12692    |   0.0 |  0.05
Output  | 0.00019082 | 0.00019082 | 0.00019082 |   0.0 |  0.00
Modify  | 0.66491    | 0.66491    | 0.66491    |   0.0 |  0.25
Other   |            | 0.09583    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4912 ave        4912 max        4912 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:       217834 ave      217834 max      217834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217834
Ave neighs/atom = 54.4585
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 = 253.269036131418, Press = -8.14426411129032
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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      297.3166       297.3166     
      8000  -7893.5497     -7893.5497     -8022.2824     -8022.2824      249.04212      249.04212      124110.51      124110.51     -700.97774     -700.97774    
Loop time of 265.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.614 hours/ns, 3.773 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    | 264        | 264        | 264        |   0.0 | 99.62
Neigh   | 0.11754    | 0.11754    | 0.11754    |   0.0 |  0.04
Comm    | 0.12846    | 0.12846    | 0.12846    |   0.0 |  0.05
Output  | 0.00019144 | 0.00019144 | 0.00019144 |   0.0 |  0.00
Modify  | 0.66418    | 0.66418    | 0.66418    |   0.0 |  0.25
Other   |            | 0.09585    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4939 ave        4939 max        4939 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:       217694 ave      217694 max      217694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217694
Ave neighs/atom = 54.4235
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 = 253.290671406237, Press = 1.22841559119096
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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     -700.97774     -700.97774    
      9000  -7898.2433     -7898.2433     -8026.6057     -8026.6057      248.32582      248.32582      123718.72      123718.72      471.60979      471.60979    
Loop time of 265.699 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.805 hours/ns, 3.764 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    | 264.69     | 264.69     | 264.69     |   0.0 | 99.62
Neigh   | 0.11731    | 0.11731    | 0.11731    |   0.0 |  0.04
Comm    | 0.12765    | 0.12765    | 0.12765    |   0.0 |  0.05
Output  | 0.00019074 | 0.00019074 | 0.00019074 |   0.0 |  0.00
Modify  | 0.66505    | 0.66505    | 0.66505    |   0.0 |  0.25
Other   |            | 0.095      |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4875 ave        4875 max        4875 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:       217454 ave      217454 max      217454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217454
Ave neighs/atom = 54.3635
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 = 253.10671058896, Press = 1.30227711766854
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 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      471.60979      471.60979    
     10000  -7899.8281     -7899.8281     -8028.6595     -8028.6595      249.23316      249.23316      123895.1       123895.1      -297.51987     -297.51987    
Loop time of 264.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.591 hours/ns, 3.775 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    | 263.96     | 263.96     | 263.96     |   0.0 | 99.64
Neigh   | 0.078352   | 0.078352   | 0.078352   |   0.0 |  0.03
Comm    | 0.12639    | 0.12639    | 0.12639    |   0.0 |  0.05
Output  | 0.00019173 | 0.00019173 | 0.00019173 |   0.0 |  0.00
Modify  | 0.66421    | 0.66421    | 0.66421    |   0.0 |  0.25
Other   |            | 0.09611    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4955 ave        4955 max        4955 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:       217820 ave      217820 max      217820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217820
Ave neighs/atom = 54.455
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 = 252.985692372367, Press = -4.07240339852486
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -7899.8281     -7899.8281     -8028.6595     -8028.6595      249.23316      249.23316      123895.1       123895.1      -297.51987     -297.51987    
     11000  -7894.6012     -7894.6012     -8024.2894     -8024.2894      250.89066      250.89066      123900.26      123900.26      8.0368174      8.0368174    
Loop time of 266.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.001 hours/ns, 3.754 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    | 265.44     | 265.44     | 265.44     |   0.0 | 99.64
Neigh   | 0.078745   | 0.078745   | 0.078745   |   0.0 |  0.03
Comm    | 0.127      | 0.127      | 0.127      |   0.0 |  0.05
Output  | 0.00018829 | 0.00018829 | 0.00018829 |   0.0 |  0.00
Modify  | 0.66618    | 0.66618    | 0.66618    |   0.0 |  0.25
Other   |            | 0.09516    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4885 ave        4885 max        4885 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:       217724 ave      217724 max      217724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217724
Ave neighs/atom = 54.431
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 = 252.934126918984, Press = 1.00301987649537
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 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      8.0368174      8.0368174    
     12000  -7891.9894     -7891.9894     -8024.632      -8024.632       256.60619      256.60619      123825.66      123825.66      263.52683      263.52683    
Loop time of 264.989 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.608 hours/ns, 3.774 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    | 263.99     | 263.99     | 263.99     |   0.0 | 99.62
Neigh   | 0.11734    | 0.11734    | 0.11734    |   0.0 |  0.04
Comm    | 0.12636    | 0.12636    | 0.12636    |   0.0 |  0.05
Output  | 0.00019131 | 0.00019131 | 0.00019131 |   0.0 |  0.00
Modify  | 0.66391    | 0.66391    | 0.66391    |   0.0 |  0.25
Other   |            | 0.09528    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4954 ave        4954 max        4954 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:       217658 ave      217658 max      217658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217658
Ave neighs/atom = 54.4145
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 = 253.108991443834, Press = -1.3495885123408
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -7891.9894     -7891.9894     -8024.632      -8024.632       256.60619      256.60619      123825.66      123825.66      263.52683      263.52683    
     13000  -7890.4775     -7890.4775     -8022.8635     -8022.8635      256.10973      256.10973      124011.47      124011.47     -310.55245     -310.55245    
Loop time of 265.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.630 hours/ns, 3.773 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    | 264.1      | 264.1      | 264.1      |   0.0 | 99.64
Neigh   | 0.078331   | 0.078331   | 0.078331   |   0.0 |  0.03
Comm    | 0.12818    | 0.12818    | 0.12818    |   0.0 |  0.05
Output  | 0.00019136 | 0.00019136 | 0.00019136 |   0.0 |  0.00
Modify  | 0.66446    | 0.66446    | 0.66446    |   0.0 |  0.25
Other   |            | 0.09597    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4966 ave        4966 max        4966 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:       217758 ave      217758 max      217758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217758
Ave neighs/atom = 54.4395
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 = 253.08295925091, Press = -0.625885260658585
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -7890.4775     -7890.4775     -8022.8635     -8022.8635      256.10973      256.10973      124011.47      124011.47     -310.55245     -310.55245    
     14000  -7892.8617     -7892.8617     -8023.7631     -8023.7631      253.23774      253.23774      123893.65      123893.65      75.159231      75.159231    
Loop time of 295.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.292 ns/day, 82.135 hours/ns, 3.382 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    | 294.57     | 294.57     | 294.57     |   0.0 | 99.62
Neigh   | 0.086265   | 0.086265   | 0.086265   |   0.0 |  0.03
Comm    | 0.14073    | 0.14073    | 0.14073    |   0.0 |  0.05
Output  | 0.00024915 | 0.00024915 | 0.00024915 |   0.0 |  0.00
Modify  | 0.78556    | 0.78556    | 0.78556    |   0.0 |  0.27
Other   |            | 0.1031     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4852 ave        4852 max        4852 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:       217318 ave      217318 max      217318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217318
Ave neighs/atom = 54.3295
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
123888.185346088

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0