# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -8018.8057   -8018.8057        -8160        -8160       273.15       273.15    121268.81    121268.81    1243.6194    1243.6194 
    1000   -7857.4259   -7857.4259   -8009.3237   -8009.3237    293.85647    293.85647    123984.96    123984.96      604.058      604.058 
Loop time of 105.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.323 hours/ns, 9.473 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    | 105.12     | 105.12     | 105.12     |   0.0 | 99.58
Neigh   | 0.037983   | 0.037983   | 0.037983   |   0.0 |  0.04
Comm    | 0.051022   | 0.051022   | 0.051022   |   0.0 |  0.05
Output  | 0.00024552 | 0.00024552 | 0.00024552 |   0.0 |  0.00
Modify  | 0.30652    | 0.30652    | 0.30652    |   0.0 |  0.29
Other   |            | 0.05007    |            |       |  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:      218042.0 ave      218042 max      218042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218042
Ave neighs/atom = 54.510500
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   -7857.4259   -7857.4259   -8009.3237   -8009.3237    293.85647    293.85647    123984.96    123984.96      604.058      604.058 
    2000   -7869.1069   -7869.1069   -8011.1391   -8011.1391    274.77097    274.77097    124209.28    124209.28   -300.50722   -300.50722 
Loop time of 106.149 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.486 hours/ns, 9.421 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    | 105.69     | 105.69     | 105.69     |   0.0 | 99.57
Neigh   | 0.05715    | 0.05715    | 0.05715    |   0.0 |  0.05
Comm    | 0.048069   | 0.048069   | 0.048069   |   0.0 |  0.05
Output  | 0.00014856 | 0.00014856 | 0.00014856 |   0.0 |  0.00
Modify  | 0.30391    | 0.30391    | 0.30391    |   0.0 |  0.29
Other   |            | 0.04787    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4906.00 ave        4906 max        4906 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:      218050.0 ave      218050 max      218050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218050
Ave neighs/atom = 54.512500
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) = 4.228 | 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 
    2000   -7869.1069   -7869.1069   -8011.1391   -8011.1391    274.77097    274.77097    124209.28    124209.28   -300.50722   -300.50722 
    3000   -7863.2568   -7863.2568   -8006.4295   -8006.4295    276.97737    276.97737    124240.43    124240.43   -39.614958   -39.614958 
Loop time of 106.129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.480 hours/ns, 9.422 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    | 105.68     | 105.68     | 105.68     |   0.0 | 99.57
Neigh   | 0.05644    | 0.05644    | 0.05644    |   0.0 |  0.05
Comm    | 0.047717   | 0.047717   | 0.047717   |   0.0 |  0.04
Output  | 0.00026047 | 0.00026047 | 0.00026047 |   0.0 |  0.00
Modify  | 0.30085    | 0.30085    | 0.30085    |   0.0 |  0.28
Other   |            | 0.0469     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4898.00 ave        4898 max        4898 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:      217986.0 ave      217986 max      217986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217986
Ave neighs/atom = 54.496500
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) = 4.228 | 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 
    3000   -7863.2568   -7863.2568   -8006.4295   -8006.4295    276.97737    276.97737    124240.43    124240.43   -39.614958   -39.614958 
    4000   -7871.5052   -7871.5052   -8009.3376   -8009.3376    266.64607    266.64607    124248.68    124248.68   -312.75527   -312.75527 
Loop time of 106.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.581 hours/ns, 9.390 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    | 106.04     | 106.04     | 106.04     |   0.0 | 99.58
Neigh   | 0.056521   | 0.056521   | 0.056521   |   0.0 |  0.05
Comm    | 0.047828   | 0.047828   | 0.047828   |   0.0 |  0.04
Output  | 0.00013723 | 0.00013723 | 0.00013723 |   0.0 |  0.00
Modify  | 0.29997    | 0.29997    | 0.29997    |   0.0 |  0.28
Other   |            | 0.04626    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4880.00 ave        4880 max        4880 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:      217934.0 ave      217934 max      217934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217934
Ave neighs/atom = 54.483500
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) = 4.228 | 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 
    4000   -7871.5052   -7871.5052   -8009.3376   -8009.3376    266.64607    266.64607    124248.68    124248.68   -312.75527   -312.75527 
    5000   -7865.6234   -7865.6234   -8010.5206   -8010.5206    280.31354    280.31354     124155.9     124155.9    36.119182    36.119182 
Loop time of 106.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.489 hours/ns, 9.420 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    | 105.7      | 105.7      | 105.7      |   0.0 | 99.57
Neigh   | 0.056456   | 0.056456   | 0.056456   |   0.0 |  0.05
Comm    | 0.047536   | 0.047536   | 0.047536   |   0.0 |  0.04
Output  | 0.00011648 | 0.00011648 | 0.00011648 |   0.0 |  0.00
Modify  | 0.30628    | 0.30628    | 0.30628    |   0.0 |  0.29
Other   |            | 0.05123    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4895.00 ave        4895 max        4895 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:      217894.0 ave      217894 max      217894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217894
Ave neighs/atom = 54.473500
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 = 280.731668046225, Press = -14.3689733725352
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 
    5000   -7865.6234   -7865.6234   -8010.5206   -8010.5206    280.31354    280.31354     124155.9     124155.9    36.119182    36.119182 
    6000   -7875.5915   -7875.5915   -8015.1607   -8015.1607    270.00624    270.00624    124095.85    124095.85   -109.65175   -109.65175 
Loop time of 106.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.633 hours/ns, 9.374 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    | 106.2      | 106.2      | 106.2      |   0.0 | 99.55
Neigh   | 0.056977   | 0.056977   | 0.056977   |   0.0 |  0.05
Comm    | 0.049567   | 0.049567   | 0.049567   |   0.0 |  0.05
Output  | 9.3929e-05 | 9.3929e-05 | 9.3929e-05 |   0.0 |  0.00
Modify  | 0.3207     | 0.3207     | 0.3207     |   0.0 |  0.30
Other   |            | 0.05317    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4951.00 ave        4951 max        4951 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:      217660.0 ave      217660 max      217660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217660
Ave neighs/atom = 54.415000
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 = 273.788725460803, Press = -3.99514725411503
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   -7875.5915   -7875.5915   -8015.1607   -8015.1607    270.00624    270.00624    124095.85    124095.85   -109.65175   -109.65175 
    7000   -7872.2821   -7872.2821   -8013.6428   -8013.6428    273.47201    273.47201    124051.31    124051.31    143.12655    143.12655 
Loop time of 106.58 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.606 hours/ns, 9.383 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    | 106.09     | 106.09     | 106.09     |   0.0 | 99.54
Neigh   | 0.057124   | 0.057124   | 0.057124   |   0.0 |  0.05
Comm    | 0.05053    | 0.05053    | 0.05053    |   0.0 |  0.05
Output  | 9.6979e-05 | 9.6979e-05 | 9.6979e-05 |   0.0 |  0.00
Modify  | 0.32692    | 0.32692    | 0.32692    |   0.0 |  0.31
Other   |            | 0.05585    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4834.00 ave        4834 max        4834 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:      217972.0 ave      217972 max      217972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217972
Ave neighs/atom = 54.493000
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 = 273.315804798468, Press = -1.10418535605307
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   -7872.2821   -7872.2821   -8013.6428   -8013.6428    273.47201    273.47201    124051.31    124051.31    143.12655    143.12655 
    8000   -7871.8795   -7871.8795   -8011.5072   -8011.5072    270.11922    270.11922    124166.68    124166.68   -128.38285   -128.38285 
Loop time of 105.983 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    | 105.52     | 105.52     | 105.52     |   0.0 | 99.56
Neigh   | 0.057955   | 0.057955   | 0.057955   |   0.0 |  0.05
Comm    | 0.04813    | 0.04813    | 0.04813    |   0.0 |  0.05
Output  | 0.0001059  | 0.0001059  | 0.0001059  |   0.0 |  0.00
Modify  | 0.31289    | 0.31289    | 0.31289    |   0.0 |  0.30
Other   |            | 0.04815    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4901.00 ave        4901 max        4901 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:      217890.0 ave      217890 max      217890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217890
Ave neighs/atom = 54.472500
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 = 273.298037755871, Press = -1.59772231622865
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   -7871.8795   -7871.8795   -8011.5072   -8011.5072    270.11922    270.11922    124166.68    124166.68   -128.38285   -128.38285 
    9000   -7876.2358   -7876.2358    -8013.734    -8013.734    265.99963    265.99963     124093.3     124093.3   -41.787357   -41.787357 
Loop time of 106.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.546 hours/ns, 9.402 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    | 105.9      | 105.9      | 105.9      |   0.0 | 99.56
Neigh   | 0.056925   | 0.056925   | 0.056925   |   0.0 |  0.05
Comm    | 0.048094   | 0.048094   | 0.048094   |   0.0 |  0.05
Output  | 0.00010433 | 0.00010433 | 0.00010433 |   0.0 |  0.00
Modify  | 0.31351    | 0.31351    | 0.31351    |   0.0 |  0.29
Other   |            | 0.04844    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4871.00 ave        4871 max        4871 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:      217806.0 ave      217806 max      217806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217806
Ave neighs/atom = 54.451500
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 = 273.120578736211, Press = 4.13333705618637
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   -7876.2358   -7876.2358    -8013.734    -8013.734    265.99963    265.99963     124093.3     124093.3   -41.787357   -41.787357 
   10000   -7871.1454   -7871.1454   -8013.4613   -8013.4613    275.31984    275.31984    124257.14    124257.14   -572.83822   -572.83822 
Loop time of 105.601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.334 hours/ns, 9.470 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    | 105.14     | 105.14     | 105.14     |   0.0 | 99.56
Neigh   | 0.056253   | 0.056253   | 0.056253   |   0.0 |  0.05
Comm    | 0.046624   | 0.046624   | 0.046624   |   0.0 |  0.04
Output  | 0.00011173 | 0.00011173 | 0.00011173 |   0.0 |  0.00
Modify  | 0.31023    | 0.31023    | 0.31023    |   0.0 |  0.29
Other   |            | 0.04717    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4901.00 ave        4901 max        4901 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:      218194.0 ave      218194 max      218194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218194
Ave neighs/atom = 54.548500
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 = 273.395782104274, Press = -2.55675072679544
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   -7871.1454   -7871.1454   -8013.4613   -8013.4613    275.31984    275.31984    124257.14    124257.14   -572.83822   -572.83822 
   11000     -7875.71     -7875.71    -8014.845    -8014.845    269.16617    269.16617    124023.62    124023.62    229.12092    229.12092 
Loop time of 106.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.458 hours/ns, 9.430 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    | 105.59     | 105.59     | 105.59     |   0.0 | 99.56
Neigh   | 0.056873   | 0.056873   | 0.056873   |   0.0 |  0.05
Comm    | 0.047604   | 0.047604   | 0.047604   |   0.0 |  0.04
Output  | 0.00010993 | 0.00010993 | 0.00010993 |   0.0 |  0.00
Modify  | 0.31152    | 0.31152    | 0.31152    |   0.0 |  0.29
Other   |            | 0.0474     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4913.00 ave        4913 max        4913 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:      217898.0 ave      217898 max      217898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217898
Ave neighs/atom = 54.474500
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 = 273.331493491596, Press = -0.486731569030667
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 
   11000     -7875.71     -7875.71    -8014.845    -8014.845    269.16617    269.16617    124023.62    124023.62    229.12092    229.12092 
   12000   -7867.7545   -7867.7545   -8011.9927   -8011.9927    279.03865    279.03865    124185.47    124185.47   -192.23715   -192.23715 
Loop time of 105.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.425 hours/ns, 9.440 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    | 105.46     | 105.46     | 105.46     |   0.0 | 99.56
Neigh   | 0.056434   | 0.056434   | 0.056434   |   0.0 |  0.05
Comm    | 0.048004   | 0.048004   | 0.048004   |   0.0 |  0.05
Output  | 0.00019389 | 0.00019389 | 0.00019389 |   0.0 |  0.00
Modify  | 0.316      | 0.316      | 0.316      |   0.0 |  0.30
Other   |            | 0.05       |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4900.00 ave        4900 max        4900 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:      217934.0 ave      217934 max      217934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217934
Ave neighs/atom = 54.483500
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 = 273.311572886065, Press = 1.98102829466041
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   -7867.7545   -7867.7545   -8011.9927   -8011.9927    279.03865    279.03865    124185.47    124185.47   -192.23715   -192.23715 
   13000   -7872.3377   -7872.3377   -8012.8876   -8012.8876    271.90322    271.90322    124069.04    124069.04     145.6621     145.6621 
Loop time of 105.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.293 hours/ns, 9.483 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    | 104.99     | 104.99     | 104.99     |   0.0 | 99.55
Neigh   | 0.074929   | 0.074929   | 0.074929   |   0.0 |  0.07
Comm    | 0.046819   | 0.046819   | 0.046819   |   0.0 |  0.04
Output  | 0.00010095 | 0.00010095 | 0.00010095 |   0.0 |  0.00
Modify  | 0.30483    | 0.30483    | 0.30483    |   0.0 |  0.29
Other   |            | 0.04418    |            |       |  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:      217736.0 ave      217736 max      217736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217736
Ave neighs/atom = 54.434000
Neighbor list builds = 4
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 = 273.257248934548, Press = -2.65304363708946
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 
   13000   -7872.3377   -7872.3377   -8012.8876   -8012.8876    271.90322    271.90322    124069.04    124069.04     145.6621     145.6621 
   14000   -7874.2792   -7874.2792   -8011.8514   -8011.8514    266.14271    266.14271    124032.76    124032.76     365.4255     365.4255 
Loop time of 104.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.056 hours/ns, 9.560 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    | 104.16     | 104.16     | 104.16     |   0.0 | 99.58
Neigh   | 0.056287   | 0.056287   | 0.056287   |   0.0 |  0.05
Comm    | 0.045307   | 0.045307   | 0.045307   |   0.0 |  0.04
Output  | 0.0001023  | 0.0001023  | 0.0001023  |   0.0 |  0.00
Modify  | 0.29924    | 0.29924    | 0.29924    |   0.0 |  0.29
Other   |            | 0.04209    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4879.00 ave        4879 max        4879 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 = 273.269895668318, Press = 2.39993708351361
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 
   14000   -7874.2792   -7874.2792   -8011.8514   -8011.8514    266.14271    266.14271    124032.76    124032.76     365.4255     365.4255 
   15000   -7870.4814   -7870.4814   -8012.5387   -8012.5387    274.81956    274.81956    124154.91    124154.91   -133.61692   -133.61692 
Loop time of 103.667 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.796 hours/ns, 9.646 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.25     | 103.25     | 103.25     |   0.0 | 99.60
Neigh   | 0.036955   | 0.036955   | 0.036955   |   0.0 |  0.04
Comm    | 0.044366   | 0.044366   | 0.044366   |   0.0 |  0.04
Output  | 0.00012318 | 0.00012318 | 0.00012318 |   0.0 |  0.00
Modify  | 0.29392    | 0.29392    | 0.29392    |   0.0 |  0.28
Other   |            | 0.04041    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4959.00 ave        4959 max        4959 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:      217964.0 ave      217964 max      217964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217964
Ave neighs/atom = 54.491000
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 = 273.25868991664, Press = -0.263268665851755
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 
   15000   -7870.4814   -7870.4814   -8012.5387   -8012.5387    274.81956    274.81956    124154.91    124154.91   -133.61692   -133.61692 
   16000   -7873.4672   -7873.4672   -8014.4188   -8014.4188    272.68045    272.68045    124030.95    124030.95    200.87902    200.87902 
Loop time of 103.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.836 hours/ns, 9.633 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    | 103.36     | 103.36     | 103.36     |   0.0 | 99.57
Neigh   | 0.055341   | 0.055341   | 0.055341   |   0.0 |  0.05
Comm    | 0.045902   | 0.045902   | 0.045902   |   0.0 |  0.04
Output  | 0.0001019  | 0.0001019  | 0.0001019  |   0.0 |  0.00
Modify  | 0.3008     | 0.3008     | 0.3008     |   0.0 |  0.29
Other   |            | 0.04525    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4858.00 ave        4858 max        4858 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:      217664.0 ave      217664 max      217664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217664
Ave neighs/atom = 54.416000
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 = 273.2369189778, Press = 0.57101598155444
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 
   16000   -7873.4672   -7873.4672   -8014.4188   -8014.4188    272.68045    272.68045    124030.95    124030.95    200.87902    200.87902 
   17000   -7872.9887   -7872.9887    -8015.603    -8015.603    275.89693    275.89693    124112.86    124112.86   -174.61061   -174.61061 
Loop time of 103.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.853 hours/ns, 9.627 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    | 103.42     | 103.42     | 103.42     |   0.0 | 99.57
Neigh   | 0.055405   | 0.055405   | 0.055405   |   0.0 |  0.05
Comm    | 0.045832   | 0.045832   | 0.045832   |   0.0 |  0.04
Output  | 9.6679e-05 | 9.6679e-05 | 9.6679e-05 |   0.0 |  0.00
Modify  | 0.30107    | 0.30107    | 0.30107    |   0.0 |  0.29
Other   |            | 0.04504    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4945.00 ave        4945 max        4945 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:      217794.0 ave      217794 max      217794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217794
Ave neighs/atom = 54.448500
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 = 273.225810699478, Press = -0.397895622712027
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 
   17000   -7872.9887   -7872.9887    -8015.603    -8015.603    275.89693    275.89693    124112.86    124112.86   -174.61061   -174.61061 
   18000   -7872.6325   -7872.6325   -8013.2347   -8013.2347    272.00444    272.00444    124007.02    124007.02    373.03737    373.03737 
Loop time of 103.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.770 hours/ns, 9.655 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    | 103.13     | 103.13     | 103.13     |   0.0 | 99.57
Neigh   | 0.055385   | 0.055385   | 0.055385   |   0.0 |  0.05
Comm    | 0.045833   | 0.045833   | 0.045833   |   0.0 |  0.04
Output  | 9.9454e-05 | 9.9454e-05 | 9.9454e-05 |   0.0 |  0.00
Modify  | 0.29952    | 0.29952    | 0.29952    |   0.0 |  0.29
Other   |            | 0.04341    |            |       |  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:      217888.0 ave      217888 max      217888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217888
Ave neighs/atom = 54.472000
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 = 273.250051833043, Press = -0.720350047741442
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 
   18000   -7872.6325   -7872.6325   -8013.2347   -8013.2347    272.00444    272.00444    124007.02    124007.02    373.03737    373.03737 
   19000   -7871.7824   -7871.7824    -8013.886    -8013.886    274.90918    274.90918    124173.29    124173.29   -302.44219   -302.44219 
Loop time of 103.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.834 hours/ns, 9.634 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    | 103.36     | 103.36     | 103.36     |   0.0 | 99.57
Neigh   | 0.055221   | 0.055221   | 0.055221   |   0.0 |  0.05
Comm    | 0.045674   | 0.045674   | 0.045674   |   0.0 |  0.04
Output  | 8.7005e-05 | 8.7005e-05 | 8.7005e-05 |   0.0 |  0.00
Modify  | 0.30061    | 0.30061    | 0.30061    |   0.0 |  0.29
Other   |            | 0.0443     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4800.00 ave        4800 max        4800 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:      217654.0 ave      217654 max      217654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217654
Ave neighs/atom = 54.413500
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 = 273.192547142181, Press = 1.68724226450742
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 
   19000   -7871.7824   -7871.7824    -8013.886    -8013.886    274.90918    274.90918    124173.29    124173.29   -302.44219   -302.44219 
   20000   -7870.3199   -7870.3199   -8011.6078   -8011.6078    273.33114    273.33114    124204.23    124204.23   -270.11343   -270.11343 
Loop time of 103.549 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.764 hours/ns, 9.657 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    | 103.11     | 103.11     | 103.11     |   0.0 | 99.57
Neigh   | 0.055515   | 0.055515   | 0.055515   |   0.0 |  0.05
Comm    | 0.045579   | 0.045579   | 0.045579   |   0.0 |  0.04
Output  | 8.9629e-05 | 8.9629e-05 | 8.9629e-05 |   0.0 |  0.00
Modify  | 0.29781    | 0.29781    | 0.29781    |   0.0 |  0.29
Other   |            | 0.04307    |            |       |  0.04

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:      217868.0 ave      217868 max      217868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217868
Ave neighs/atom = 54.467000
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 = 273.270954528867, Press = -1.5417730379495
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 
   20000   -7870.3199   -7870.3199   -8011.6078   -8011.6078    273.33114    273.33114    124204.23    124204.23   -270.11343   -270.11343 
   21000   -7875.3551   -7875.3551   -8016.9928   -8016.9928     274.0077     274.0077    123984.25    123984.25    270.54119    270.54119 
Loop time of 103.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.835 ns/day, 28.726 hours/ns, 9.670 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    | 102.98     | 102.98     | 102.98     |   0.0 | 99.58
Neigh   | 0.036905   | 0.036905   | 0.036905   |   0.0 |  0.04
Comm    | 0.045428   | 0.045428   | 0.045428   |   0.0 |  0.04
Output  | 9.5299e-05 | 9.5299e-05 | 9.5299e-05 |   0.0 |  0.00
Modify  | 0.30212    | 0.30212    | 0.30212    |   0.0 |  0.29
Other   |            | 0.04595    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4839.00 ave        4839 max        4839 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:      217796.0 ave      217796 max      217796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217796
Ave neighs/atom = 54.449000
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 = 273.257706313124, Press = 0.579751654254597
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 
   21000   -7875.3551   -7875.3551   -8016.9928   -8016.9928     274.0077     274.0077    123984.25    123984.25    270.54119    270.54119 
   22000   -7873.1079   -7873.1079   -8015.2965   -8015.2965    275.07358    275.07358    124250.17    124250.17   -652.29124   -652.29124 
Loop time of 103.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.777 hours/ns, 9.653 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    | 103.15     | 103.15     | 103.15     |   0.0 | 99.57
Neigh   | 0.055205   | 0.055205   | 0.055205   |   0.0 |  0.05
Comm    | 0.045358   | 0.045358   | 0.045358   |   0.0 |  0.04
Output  | 0.00010189 | 0.00010189 | 0.00010189 |   0.0 |  0.00
Modify  | 0.29891    | 0.29891    | 0.29891    |   0.0 |  0.29
Other   |            | 0.04462    |            |       |  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:      217710.0 ave      217710 max      217710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217710
Ave neighs/atom = 54.427500
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 = 273.183635249717, Press = -0.544630430799379
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 
   22000   -7873.1079   -7873.1079   -8015.2965   -8015.2965    275.07358    275.07358    124250.17    124250.17   -652.29124   -652.29124 
   23000   -7872.4429   -7872.4429   -8012.4176   -8012.4176     270.7904     270.7904    123957.62    123957.62    554.33908    554.33908 
Loop time of 102.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.569 hours/ns, 9.723 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    | 102.42     | 102.42     | 102.42     |   0.0 | 99.58
Neigh   | 0.055226   | 0.055226   | 0.055226   |   0.0 |  0.05
Comm    | 0.04482    | 0.04482    | 0.04482    |   0.0 |  0.04
Output  | 0.00016271 | 0.00016271 | 0.00016271 |   0.0 |  0.00
Modify  | 0.29228    | 0.29228    | 0.29228    |   0.0 |  0.28
Other   |            | 0.04026    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4833.00 ave        4833 max        4833 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:      217910.0 ave      217910 max      217910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217910
Ave neighs/atom = 54.477500
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"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
124101.990348206

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0