# 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 4.0729350447654715*${_u_distance}
variable latticeconst_converted equal 4.0729350447654715*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293504476547
Lattice spacing in x,y,z = 4.0729350 4.0729350 4.0729350
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 (40.729350 40.729350 40.729350)
  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 (40.729350 40.729350 40.729350)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

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

kim interactions Au
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Au__MO_774911580446_000
pair_coeff * * Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67565.1043772862    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1043772862/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1043772862/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1043772862/(1*1*${_u_distance})
variable      V0_metal equal 67565.1043772862/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1043772862*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1043772862 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_774911580446_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15578.806   -15578.806       -15720       -15720       273.15       273.15    67565.104    67565.104    2232.1031    2232.1031 
    1000   -15429.527   -15429.527   -15575.097   -15575.097    281.61421    281.61421    68589.755    68589.755    5.7987312    5.7987312 
Loop time of 200.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.678 hours/ns, 4.989 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    | 199.5      | 199.5      | 199.5      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15217    | 0.15217    | 0.15217    |   0.0 |  0.08
Output  | 0.00022413 | 0.00022413 | 0.00022413 |   0.0 |  0.00
Modify  | 0.69094    | 0.69094    | 0.69094    |   0.0 |  0.34
Other   |            | 0.09797    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15429.527   -15429.527   -15575.097   -15575.097    281.61421    281.61421    68589.755    68589.755    5.7987312    5.7987312 
    2000    -15440.36    -15440.36   -15582.134   -15582.134    274.27139    274.27139    68571.611    68571.611    -285.8643    -285.8643 
Loop time of 195.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.174 hours/ns, 5.128 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    | 194.1      | 194.1      | 194.1      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14967    | 0.14967    | 0.14967    |   0.0 |  0.08
Output  | 0.00021497 | 0.00021497 | 0.00021497 |   0.0 |  0.00
Modify  | 0.68192    | 0.68192    | 0.68192    |   0.0 |  0.35
Other   |            | 0.09857    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271564.0 ave      271564 max      271564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271564
Ave neighs/atom = 67.891000
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 = 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15440.36    -15440.36   -15582.134   -15582.134    274.27139    274.27139    68571.611    68571.611    -285.8643    -285.8643 
    3000   -15437.276   -15437.276   -15582.064   -15582.064    280.10286    280.10286    68598.608    68598.608   -1032.2046   -1032.2046 
Loop time of 214.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.545 hours/ns, 4.665 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    | 213.31     | 213.31     | 213.31     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16395    | 0.16395    | 0.16395    |   0.0 |  0.08
Output  | 0.0002181  | 0.0002181  | 0.0002181  |   0.0 |  0.00
Modify  | 0.77991    | 0.77991    | 0.77991    |   0.0 |  0.36
Other   |            | 0.1037     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272144.0 ave      272144 max      272144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272144
Ave neighs/atom = 68.036000
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 = 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15437.276   -15437.276   -15582.064   -15582.064    280.10286    280.10286    68598.608    68598.608   -1032.2046   -1032.2046 
    4000   -15439.109   -15439.109   -15581.391   -15581.391    275.25494    275.25494    68584.591    68584.591   -571.10756   -571.10756 
Loop time of 199.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.413 hours/ns, 5.013 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    | 198.53     | 198.53     | 198.53     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15374    | 0.15374    | 0.15374    |   0.0 |  0.08
Output  | 0.00021769 | 0.00021769 | 0.00021769 |   0.0 |  0.00
Modify  | 0.70779    | 0.70779    | 0.70779    |   0.0 |  0.35
Other   |            | 0.09972    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271638.0 ave      271638 max      271638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271638
Ave neighs/atom = 67.909500
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 = 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15439.109   -15439.109   -15581.391   -15581.391    275.25494    275.25494    68584.591    68584.591   -571.10756   -571.10756 
    5000   -15440.355   -15440.355   -15583.337   -15583.337    276.60794    276.60794    68523.234    68523.234    755.15919    755.15919 
Loop time of 197.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.963 hours/ns, 5.054 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    | 196.92     | 196.92     | 196.92     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15273    | 0.15273    | 0.15273    |   0.0 |  0.08
Output  | 0.00017405 | 0.00017405 | 0.00017405 |   0.0 |  0.00
Modify  | 0.69808    | 0.69808    | 0.69808    |   0.0 |  0.35
Other   |            | 0.09796    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271822.0 ave      271822 max      271822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271822
Ave neighs/atom = 67.955500
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 = 268.344615337303, Press = -108.709855217876
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15440.355   -15440.355   -15583.337   -15583.337    276.60794    276.60794    68523.234    68523.234    755.15919    755.15919 
    6000   -15435.023   -15435.023   -15579.739   -15579.739    279.96212    279.96212    68555.476    68555.476    588.36627    588.36627 
Loop time of 208.001 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.415 ns/day, 57.778 hours/ns, 4.808 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    | 206.97     | 206.97     | 206.97     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15928    | 0.15928    | 0.15928    |   0.0 |  0.08
Output  | 0.0002303  | 0.0002303  | 0.0002303  |   0.0 |  0.00
Modify  | 0.76664    | 0.76664    | 0.76664    |   0.0 |  0.37
Other   |            | 0.1016     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272388.0 ave      272388 max      272388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272388
Ave neighs/atom = 68.097000
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 = 273.426714045045, Press = 8.68630461944913
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15435.023   -15435.023   -15579.739   -15579.739    279.96212    279.96212    68555.476    68555.476    588.36627    588.36627 
    7000    -15436.54    -15436.54   -15580.951   -15580.951    279.37209    279.37209    68516.259    68516.259    1340.5082    1340.5082 
Loop time of 193.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.446 ns/day, 53.816 hours/ns, 5.162 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    | 192.8      | 192.8      | 192.8      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15047    | 0.15047    | 0.15047    |   0.0 |  0.08
Output  | 0.00017779 | 0.00017779 | 0.00017779 |   0.0 |  0.00
Modify  | 0.69564    | 0.69564    | 0.69564    |   0.0 |  0.36
Other   |            | 0.09693    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272084.0 ave      272084 max      272084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272084
Ave neighs/atom = 68.021000
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 = 273.020459791203, Press = 7.54917064689053
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -15436.54    -15436.54   -15580.951   -15580.951    279.37209    279.37209    68516.259    68516.259    1340.5082    1340.5082 
    8000   -15442.414   -15442.414   -15582.266   -15582.266    270.55349    270.55349    68493.214    68493.214     1725.557     1725.557 
Loop time of 211.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.870 hours/ns, 4.718 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    | 210.88     | 210.88     | 210.88     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1603     | 0.1603     | 0.1603     |   0.0 |  0.08
Output  | 0.00022663 | 0.00022663 | 0.00022663 |   0.0 |  0.00
Modify  | 0.78406    | 0.78406    | 0.78406    |   0.0 |  0.37
Other   |            | 0.1035     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272532.0 ave      272532 max      272532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272532
Ave neighs/atom = 68.133000
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 = 273.005455720822, Press = -4.40929502091293
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15442.414   -15442.414   -15582.266   -15582.266    270.55349    270.55349    68493.214    68493.214     1725.557     1725.557 
    9000   -15437.201   -15437.201   -15579.155   -15579.155    274.61985    274.61985    68574.513    68574.513    174.15951    174.15951 
Loop time of 214.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.619 hours/ns, 4.659 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    | 213.57     | 213.57     | 213.57     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16267    | 0.16267    | 0.16267    |   0.0 |  0.08
Output  | 0.00021595 | 0.00021595 | 0.00021595 |   0.0 |  0.00
Modify  | 0.79491    | 0.79491    | 0.79491    |   0.0 |  0.37
Other   |            | 0.104      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272822.0 ave      272822 max      272822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272822
Ave neighs/atom = 68.205500
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 = 272.664376283712, Press = -3.9298253019341
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15437.201   -15437.201   -15579.155   -15579.155    274.61985    274.61985    68574.513    68574.513    174.15951    174.15951 
   10000   -15439.221   -15439.221   -15580.465   -15580.465    273.24455    273.24455    68559.434    68559.434    363.49678    363.49678 
Loop time of 186.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.870 hours/ns, 5.355 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    | 185.83     | 185.83     | 185.83     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14275    | 0.14275    | 0.14275    |   0.0 |  0.08
Output  | 0.00017652 | 0.00017652 | 0.00017652 |   0.0 |  0.00
Modify  | 0.65911    | 0.65911    | 0.65911    |   0.0 |  0.35
Other   |            | 0.09712    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271956.0 ave      271956 max      271956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271956
Ave neighs/atom = 67.989000
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 = 272.687232361295, Press = -3.30901984777262
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15439.221   -15439.221   -15580.465   -15580.465    273.24455    273.24455    68559.434    68559.434    363.49678    363.49678 
   11000   -15435.994   -15435.994   -15578.813   -15578.813    276.29282    276.29282    68566.932    68566.932    230.19808    230.19808 
Loop time of 209.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.185 hours/ns, 4.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.43     | 208.43     | 208.43     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15855    | 0.15855    | 0.15855    |   0.0 |  0.08
Output  | 0.00017768 | 0.00017768 | 0.00017768 |   0.0 |  0.00
Modify  | 0.77383    | 0.77383    | 0.77383    |   0.0 |  0.37
Other   |            | 0.1023     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272004.0 ave      272004 max      272004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272004
Ave neighs/atom = 68.001000
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 = 272.676031035479, Press = 1.01381900596308
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15435.994   -15435.994   -15578.813   -15578.813    276.29282    276.29282    68566.932    68566.932    230.19808    230.19808 
   12000   -15439.885   -15439.885   -15578.587   -15578.587    268.32873    268.32873    68492.055    68492.055    2184.3692    2184.3692 
Loop time of 187.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.024 hours/ns, 5.339 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    | 186.38     | 186.38     | 186.38     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14514    | 0.14514    | 0.14514    |   0.0 |  0.08
Output  | 0.00017691 | 0.00017691 | 0.00017691 |   0.0 |  0.00
Modify  | 0.65979    | 0.65979    | 0.65979    |   0.0 |  0.35
Other   |            | 0.09575    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271810.0 ave      271810 max      271810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271810
Ave neighs/atom = 67.952500
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 = 272.819845372027, Press = -0.934178720454172
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15439.885   -15439.885   -15578.587   -15578.587    268.32873    268.32873    68492.055    68492.055    2184.3692    2184.3692 
   13000   -15437.591   -15437.591   -15577.919   -15577.919    271.47408    271.47408    68535.496    68535.496     1347.273     1347.273 
Loop time of 187.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.161 hours/ns, 5.325 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    | 186.88     | 186.88     | 186.88     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14514    | 0.14514    | 0.14514    |   0.0 |  0.08
Output  | 0.00017639 | 0.00017639 | 0.00017639 |   0.0 |  0.00
Modify  | 0.66188    | 0.66188    | 0.66188    |   0.0 |  0.35
Other   |            | 0.09596    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272650.0 ave      272650 max      272650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272650
Ave neighs/atom = 68.162500
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 = 273.068539129973, Press = -3.2498049090985
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15437.591   -15437.591   -15577.919   -15577.919    271.47408    271.47408    68535.496    68535.496     1347.273     1347.273 
   14000   -15440.784   -15440.784   -15580.398   -15580.398    270.09267    270.09267    68607.835    68607.835   -1001.9434   -1001.9434 
Loop time of 211.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.805 hours/ns, 4.724 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    | 210.65     | 210.65     | 210.65     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16044    | 0.16044    | 0.16044    |   0.0 |  0.08
Output  | 0.00017866 | 0.00017866 | 0.00017866 |   0.0 |  0.00
Modify  | 0.78161    | 0.78161    | 0.78161    |   0.0 |  0.37
Other   |            | 0.1031     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272196.0 ave      272196 max      272196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272196
Ave neighs/atom = 68.049000
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 = 273.120412158151, Press = -5.48902088130201
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15440.784   -15440.784   -15580.398   -15580.398    270.09267    270.09267    68607.835    68607.835   -1001.9434   -1001.9434 
   15000   -15439.064   -15439.064   -15580.904   -15580.904    274.40029    274.40029    68591.799    68591.799   -702.34704   -702.34704 
Loop time of 189.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.572 hours/ns, 5.284 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    | 188.34     | 188.34     | 188.34     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14858    | 0.14858    | 0.14858    |   0.0 |  0.08
Output  | 0.00049478 | 0.00049478 | 0.00049478 |   0.0 |  0.00
Modify  | 0.67197    | 0.67197    | 0.67197    |   0.0 |  0.36
Other   |            | 0.09352    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271904.0 ave      271904 max      271904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271904
Ave neighs/atom = 67.976000
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 = 273.173587200875, Press = -0.671205580739479
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15439.064   -15439.064   -15580.904   -15580.904    274.40029    274.40029    68591.799    68591.799   -702.34704   -702.34704 
   16000   -15437.336   -15437.336   -15578.664   -15578.664    273.40954    273.40954    68540.965    68540.965    1002.4194    1002.4194 
Loop time of 211.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.667 hours/ns, 4.735 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    | 210.16     | 210.16     | 210.16     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16011    | 0.16011    | 0.16011    |   0.0 |  0.08
Output  | 0.00018277 | 0.00018277 | 0.00018277 |   0.0 |  0.00
Modify  | 0.77679    | 0.77679    | 0.77679    |   0.0 |  0.37
Other   |            | 0.102      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271510.0 ave      271510 max      271510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271510
Ave neighs/atom = 67.877500
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 = 273.173013667401, Press = 1.39458070083421
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15437.336   -15437.336   -15578.664   -15578.664    273.40954    273.40954    68540.965    68540.965    1002.4194    1002.4194 
   17000   -15443.451   -15443.451   -15580.403   -15580.403    264.94307    264.94307    68558.575    68558.575    129.49675    129.49675 
Loop time of 213.411 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.405 ns/day, 59.281 hours/ns, 4.686 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    | 212.34     | 212.34     | 212.34     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16264    | 0.16264    | 0.16264    |   0.0 |  0.08
Output  | 0.00023507 | 0.00023507 | 0.00023507 |   0.0 |  0.00
Modify  | 0.7984     | 0.7984     | 0.7984     |   0.0 |  0.37
Other   |            | 0.1047     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272184.0 ave      272184 max      272184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272184
Ave neighs/atom = 68.046000
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"
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
68573.0026077262

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0