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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) 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_LeeShimBaskes_2003_Pb__MO_019208265157_000
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

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

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

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

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

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

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

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

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

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

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

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_000#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 = 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 105.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.384 hours/ns, 9.453 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    | 105.34     | 105.34     | 105.34     |   0.0 | 99.58
Neigh   | 0.037925   | 0.037925   | 0.037925   |   0.0 |  0.04
Comm    | 0.050594   | 0.050594   | 0.050594   |   0.0 |  0.05
Output  | 0.00028678 | 0.00028678 | 0.00028678 |   0.0 |  0.00
Modify  | 0.30466    | 0.30466    | 0.30466    |   0.0 |  0.29
Other   |            | 0.04818    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4927.00 ave        4927 max        4927 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:      217784.0 ave      217784 max      217784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217784
Ave neighs/atom = 54.446000
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 = 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 106.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.595 hours/ns, 9.386 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    | 106.09     | 106.09     | 106.09     |   0.0 | 99.58
Neigh   | 0.05706    | 0.05706    | 0.05706    |   0.0 |  0.05
Comm    | 0.047302   | 0.047302   | 0.047302   |   0.0 |  0.04
Output  | 0.00015411 | 0.00015411 | 0.00015411 |   0.0 |  0.00
Modify  | 0.29981    | 0.29981    | 0.29981    |   0.0 |  0.28
Other   |            | 0.04564    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4875.00 ave        4875 max        4875 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:      217998.0 ave      217998 max      217998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217998
Ave neighs/atom = 54.499500
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 = 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 106.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.591 hours/ns, 9.387 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    | 106.11     | 106.11     | 106.11     |   0.0 | 99.61
Neigh   | 0.018738   | 0.018738   | 0.018738   |   0.0 |  0.02
Comm    | 0.046999   | 0.046999   | 0.046999   |   0.0 |  0.04
Output  | 0.00013165 | 0.00013165 | 0.00013165 |   0.0 |  0.00
Modify  | 0.30264    | 0.30264    | 0.30264    |   0.0 |  0.28
Other   |            | 0.04764    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4972.00 ave        4972 max        4972 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:      217812.0 ave      217812 max      217812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217812
Ave neighs/atom = 54.453000
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 = 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 106.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.667 hours/ns, 9.363 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    | 106.37     | 106.37     | 106.37     |   0.0 | 99.60
Neigh   | 0.037868   | 0.037868   | 0.037868   |   0.0 |  0.04
Comm    | 0.047471   | 0.047471   | 0.047471   |   0.0 |  0.04
Output  | 0.00013623 | 0.00013623 | 0.00013623 |   0.0 |  0.00
Modify  | 0.30031    | 0.30031    | 0.30031    |   0.0 |  0.28
Other   |            | 0.04662    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4950.00 ave        4950 max        4950 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:      217534.0 ave      217534 max      217534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217534
Ave neighs/atom = 54.383500
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 = 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 106.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.466 hours/ns, 9.427 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    | 105.69     | 105.69     | 105.69     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044114   | 0.044114   | 0.044114   |   0.0 |  0.04
Output  | 0.0011034  | 0.0011034  | 0.0011034  |   0.0 |  0.00
Modify  | 0.30002    | 0.30002    | 0.30002    |   0.0 |  0.28
Other   |            | 0.04624    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4877.00 ave        4877 max        4877 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:      217892.0 ave      217892 max      217892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217892
Ave neighs/atom = 54.473000
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
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 106.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.600 hours/ns, 9.384 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    | 106.11     | 106.11     | 106.11     |   0.0 | 99.58
Neigh   | 0.037567   | 0.037567   | 0.037567   |   0.0 |  0.04
Comm    | 0.047256   | 0.047256   | 0.047256   |   0.0 |  0.04
Output  | 0.0001029  | 0.0001029  | 0.0001029  |   0.0 |  0.00
Modify  | 0.31477    | 0.31477    | 0.31477    |   0.0 |  0.30
Other   |            | 0.04941    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4950.00 ave        4950 max        4950 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:      217634.0 ave      217634 max      217634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217634
Ave neighs/atom = 54.408500
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
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 106.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.552 hours/ns, 9.400 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    | 105.94     | 105.94     | 105.94     |   0.0 | 99.59
Neigh   | 0.037982   | 0.037982   | 0.037982   |   0.0 |  0.04
Comm    | 0.04689    | 0.04689    | 0.04689    |   0.0 |  0.04
Output  | 0.00012883 | 0.00012883 | 0.00012883 |   0.0 |  0.00
Modify  | 0.30948    | 0.30948    | 0.30948    |   0.0 |  0.29
Other   |            | 0.0463     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4912.00 ave        4912 max        4912 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:      217834.0 ave      217834 max      217834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217834
Ave neighs/atom = 54.458500
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
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 106.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.646 hours/ns, 9.370 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    | 106.25     | 106.25     | 106.25     |   0.0 | 99.56
Neigh   | 0.056848   | 0.056848   | 0.056848   |   0.0 |  0.05
Comm    | 0.049554   | 0.049554   | 0.049554   |   0.0 |  0.05
Output  | 0.00024889 | 0.00024889 | 0.00024889 |   0.0 |  0.00
Modify  | 0.31678    | 0.31678    | 0.31678    |   0.0 |  0.30
Other   |            | 0.05064    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4939.00 ave        4939 max        4939 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:      217694.0 ave      217694 max      217694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217694
Ave neighs/atom = 54.423500
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
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 106.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.647 hours/ns, 9.369 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    | 106.27     | 106.27     | 106.27     |   0.0 | 99.56
Neigh   | 0.056724   | 0.056724   | 0.056724   |   0.0 |  0.05
Comm    | 0.048125   | 0.048125   | 0.048125   |   0.0 |  0.05
Output  | 9.6868e-05 | 9.6868e-05 | 9.6868e-05 |   0.0 |  0.00
Modify  | 0.31245    | 0.31245    | 0.31245    |   0.0 |  0.29
Other   |            | 0.04748    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4875.00 ave        4875 max        4875 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:      217454.0 ave      217454 max      217454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217454
Ave neighs/atom = 54.363500
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
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 105.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.366 hours/ns, 9.459 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    | 105.29     | 105.29     | 105.29     |   0.0 | 99.59
Neigh   | 0.037778   | 0.037778   | 0.037778   |   0.0 |  0.04
Comm    | 0.045621   | 0.045621   | 0.045621   |   0.0 |  0.04
Output  | 9.6406e-05 | 9.6406e-05 | 9.6406e-05 |   0.0 |  0.00
Modify  | 0.30411    | 0.30411    | 0.30411    |   0.0 |  0.29
Other   |            | 0.04398    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4955.00 ave        4955 max        4955 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:      217820.0 ave      217820 max      217820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217820
Ave neighs/atom = 54.455000
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
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 105.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.440 hours/ns, 9.435 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    | 105.55     | 105.55     | 105.55     |   0.0 | 99.59
Neigh   | 0.037825   | 0.037825   | 0.037825   |   0.0 |  0.04
Comm    | 0.045879   | 0.045879   | 0.045879   |   0.0 |  0.04
Output  | 9.5792e-05 | 9.5792e-05 | 9.5792e-05 |   0.0 |  0.00
Modify  | 0.30283    | 0.30283    | 0.30283    |   0.0 |  0.29
Other   |            | 0.04372    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4885.00 ave        4885 max        4885 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      217724.0 ave      217724 max      217724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217724
Ave neighs/atom = 54.431000
Neighbor list builds = 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
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 106.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.534 hours/ns, 9.405 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    | 105.85     | 105.85     | 105.85     |   0.0 | 99.56
Neigh   | 0.05683    | 0.05683    | 0.05683    |   0.0 |  0.05
Comm    | 0.047921   | 0.047921   | 0.047921   |   0.0 |  0.05
Output  | 9.3554e-05 | 9.3554e-05 | 9.3554e-05 |   0.0 |  0.00
Modify  | 0.31541    | 0.31541    | 0.31541    |   0.0 |  0.30
Other   |            | 0.05088    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4954.00 ave        4954 max        4954 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:      217658.0 ave      217658 max      217658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217658
Ave neighs/atom = 54.414500
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
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 105.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.414 hours/ns, 9.444 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    | 105.44     | 105.44     | 105.44     |   0.0 | 99.58
Neigh   | 0.037514   | 0.037514   | 0.037514   |   0.0 |  0.04
Comm    | 0.047325   | 0.047325   | 0.047325   |   0.0 |  0.04
Output  | 9.379e-05  | 9.379e-05  | 9.379e-05  |   0.0 |  0.00
Modify  | 0.3123     | 0.3123     | 0.3123     |   0.0 |  0.29
Other   |            | 0.04992    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4966.00 ave        4966 max        4966 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:      217758.0 ave      217758 max      217758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217758
Ave neighs/atom = 54.439500
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
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 104.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.075 hours/ns, 9.554 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    | 104.24     | 104.24     | 104.24     |   0.0 | 99.59
Neigh   | 0.037001   | 0.037001   | 0.037001   |   0.0 |  0.04
Comm    | 0.044887   | 0.044887   | 0.044887   |   0.0 |  0.04
Output  | 9.7182e-05 | 9.7182e-05 | 9.7182e-05 |   0.0 |  0.00
Modify  | 0.30148    | 0.30148    | 0.30148    |   0.0 |  0.29
Other   |            | 0.04523    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4852.00 ave        4852 max        4852 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:      217318.0 ave      217318 max      217318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217318
Ave neighs/atom = 54.329500
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