# 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 4.045353233814239*${_u_distance}
variable latticeconst_converted equal 4.045353233814239*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04535323381424
Lattice spacing in x,y,z = 4.0453532 4.0453532 4.0453532
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 (40.453532 40.453532 40.453532)
  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 (40.453532 40.453532 40.453532)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66201.7315006764    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66201.7315006764/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66201.7315006764/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66201.7315006764/(1*1*${_u_distance})
variable      V0_metal equal 66201.7315006764/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66201.7315006764*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66201.7315006764 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_461927113651_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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      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 
       0   -13288.624   -13288.624   -13440.157   -13440.157       293.15       293.15    66201.732    66201.732    2444.8761    2444.8761 
    1000   -13125.097   -13125.097   -13274.579   -13274.579    289.18332    289.18332    67414.691    67414.691   -226.46505   -226.46505 
Loop time of 114.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.844 hours/ns, 8.723 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.23     | 114.23     | 114.23     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051445   | 0.051445   | 0.051445   |   0.0 |  0.04
Output  | 0.00017155 | 0.00017155 | 0.00017155 |   0.0 |  0.00
Modify  | 0.30645    | 0.30645    | 0.30645    |   0.0 |  0.27
Other   |            | 0.04705    |            |       |  0.04

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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13125.097   -13125.097   -13274.579   -13274.579    289.18332    289.18332    67414.691    67414.691   -226.46505   -226.46505 
    2000   -13138.377   -13138.377   -13281.806   -13281.806     277.4729     277.4729    67360.155    67360.155   -88.098815   -88.098815 
Loop time of 119.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.324 hours/ns, 8.336 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.57     | 119.57     | 119.57     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049761   | 0.049761   | 0.049761   |   0.0 |  0.04
Output  | 0.00012738 | 0.00012738 | 0.00012738 |   0.0 |  0.00
Modify  | 0.30472    | 0.30472    | 0.30472    |   0.0 |  0.25
Other   |            | 0.04702    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5677.00 ave        5677 max        5677 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:      223832.0 ave      223832 max      223832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223832
Ave neighs/atom = 55.958000
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13138.377   -13138.377   -13281.806   -13281.806     277.4729     277.4729    67360.155    67360.155   -88.098815   -88.098815 
    3000   -13129.064   -13129.064   -13286.291   -13286.291    304.16642    304.16642    67322.933    67322.933    227.87244    227.87244 
Loop time of 122.883 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.134 hours/ns, 8.138 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    | 122.47     | 122.47     | 122.47     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051169   | 0.051169   | 0.051169   |   0.0 |  0.04
Output  | 0.00013632 | 0.00013632 | 0.00013632 |   0.0 |  0.00
Modify  | 0.31205    | 0.31205    | 0.31205    |   0.0 |  0.25
Other   |            | 0.04781    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5682.00 ave        5682 max        5682 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:      223658.0 ave      223658 max      223658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223658
Ave neighs/atom = 55.914500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13129.064   -13129.064   -13286.291   -13286.291    304.16642    304.16642    67322.933    67322.933    227.87244    227.87244 
    4000   -13136.612   -13136.612   -13285.051   -13285.051    287.16612    287.16612    67336.592    67336.592   -24.409632   -24.409632 
Loop time of 122.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.165 hours/ns, 8.130 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    | 122.58     | 122.58     | 122.58     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051267   | 0.051267   | 0.051267   |   0.0 |  0.04
Output  | 0.0001331  | 0.0001331  | 0.0001331  |   0.0 |  0.00
Modify  | 0.31694    | 0.31694    | 0.31694    |   0.0 |  0.26
Other   |            | 0.04891    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5663.00 ave        5663 max        5663 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:      223234.0 ave      223234 max      223234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223234
Ave neighs/atom = 55.808500
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13136.612   -13136.612   -13285.051   -13285.051    287.16612    287.16612    67336.592    67336.592   -24.409632   -24.409632 
    5000   -13130.489   -13130.489   -13281.348   -13281.348     291.8468     291.8468    67413.873    67413.873   -578.07097   -578.07097 
Loop time of 121.245 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.679 hours/ns, 8.248 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    | 120.84     | 120.84     | 120.84     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050434   | 0.050434   | 0.050434   |   0.0 |  0.04
Output  | 0.00010054 | 0.00010054 | 0.00010054 |   0.0 |  0.00
Modify  | 0.31156    | 0.31156    | 0.31156    |   0.0 |  0.26
Other   |            | 0.04758    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5689.00 ave        5689 max        5689 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:      223504.0 ave      223504 max      223504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223504
Ave neighs/atom = 55.876000
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 = 298.608966175228, Press = 4.02835752726539
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13130.489   -13130.489   -13281.348   -13281.348     291.8468     291.8468    67413.873    67413.873   -578.07097   -578.07097 
    6000   -13134.664   -13134.664   -13286.968   -13286.968    294.64145    294.64145    67277.273    67277.273    591.78107    591.78107 
Loop time of 124.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.667 hours/ns, 8.013 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    | 124.37     | 124.37     | 124.37     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051769   | 0.051769   | 0.051769   |   0.0 |  0.04
Output  | 0.00011333 | 0.00011333 | 0.00011333 |   0.0 |  0.00
Modify  | 0.33233    | 0.33233    | 0.33233    |   0.0 |  0.27
Other   |            | 0.04993    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5635.00 ave        5635 max        5635 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:      223686.0 ave      223686 max      223686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223686
Ave neighs/atom = 55.921500
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 = 292.811888396576, Press = 30.3357296996352
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13134.664   -13134.664   -13286.968   -13286.968    294.64145    294.64145    67277.273    67277.273    591.78107    591.78107 
    7000   -13132.327   -13132.327   -13286.229   -13286.229    297.73513    297.73513    67271.233    67271.233    760.72678    760.72678 
Loop time of 128.786 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.774 hours/ns, 7.765 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    | 128.34     | 128.34     | 128.34     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05308    | 0.05308    | 0.05308    |   0.0 |  0.04
Output  | 0.00010047 | 0.00010047 | 0.00010047 |   0.0 |  0.00
Modify  | 0.34494    | 0.34494    | 0.34494    |   0.0 |  0.27
Other   |            | 0.05209    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5687.00 ave        5687 max        5687 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:      223670.0 ave      223670 max      223670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223670
Ave neighs/atom = 55.917500
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 = 293.402230158441, Press = -19.4220939918545
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13132.327   -13132.327   -13286.229   -13286.229    297.73513    297.73513    67271.233    67271.233    760.72678    760.72678 
    8000    -13130.75    -13130.75   -13283.372   -13283.372    295.25629    295.25629    67436.953    67436.953   -803.60059   -803.60059 
Loop time of 121.248 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.680 hours/ns, 8.248 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    | 120.83     | 120.83     | 120.83     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049695   | 0.049695   | 0.049695   |   0.0 |  0.04
Output  | 9.3762e-05 | 9.3762e-05 | 9.3762e-05 |   0.0 |  0.00
Modify  | 0.31947    | 0.31947    | 0.31947    |   0.0 |  0.26
Other   |            | 0.04774    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5682.00 ave        5682 max        5682 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:      223612.0 ave      223612 max      223612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223612
Ave neighs/atom = 55.903000
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 = 293.290590397048, Press = -3.02182476218246
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13130.75    -13130.75   -13283.372   -13283.372    295.25629    295.25629    67436.953    67436.953   -803.60059   -803.60059 
    9000   -13130.071   -13130.071   -13282.325   -13282.325    294.54511    294.54511    67359.307    67359.307   -34.780318   -34.780318 
Loop time of 123.001 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.167 hours/ns, 8.130 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    | 122.58     | 122.58     | 122.58     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049881   | 0.049881   | 0.049881   |   0.0 |  0.04
Output  | 9.7335e-05 | 9.7335e-05 | 9.7335e-05 |   0.0 |  0.00
Modify  | 0.32766    | 0.32766    | 0.32766    |   0.0 |  0.27
Other   |            | 0.04805    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5699.00 ave        5699 max        5699 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:      222942.0 ave      222942 max      222942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222942
Ave neighs/atom = 55.735500
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 = 293.947875887638, Press = 1.92545390701279
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13130.071   -13130.071   -13282.325   -13282.325    294.54511    294.54511    67359.307    67359.307   -34.780318   -34.780318 
   10000   -13131.466   -13131.466   -13284.153   -13284.153     295.3842     295.3842    67313.079    67313.079    374.73895    374.73895 
Loop time of 130.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.660 ns/day, 36.346 hours/ns, 7.643 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    | 130.39     | 130.39     | 130.39     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052938   | 0.052938   | 0.052938   |   0.0 |  0.04
Output  | 0.00010762 | 0.00010762 | 0.00010762 |   0.0 |  0.00
Modify  | 0.34883    | 0.34883    | 0.34883    |   0.0 |  0.27
Other   |            | 0.05075    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5671.00 ave        5671 max        5671 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:      223466.0 ave      223466 max      223466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223466
Ave neighs/atom = 55.866500
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 = 293.777352527476, Press = 1.45052572823241
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13131.466   -13131.466   -13284.153   -13284.153     295.3842     295.3842    67313.079    67313.079    374.73895    374.73895 
   11000   -13139.874   -13139.874   -13286.927   -13286.927    284.48397    284.48397    67285.054    67285.054    412.98142    412.98142 
Loop time of 126.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.229 hours/ns, 7.885 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    | 126.39     | 126.39     | 126.39     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052248   | 0.052248   | 0.052248   |   0.0 |  0.04
Output  | 0.00042099 | 0.00042099 | 0.00042099 |   0.0 |  0.00
Modify  | 0.33635    | 0.33635    | 0.33635    |   0.0 |  0.27
Other   |            | 0.05013    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5727.00 ave        5727 max        5727 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:      223616.0 ave      223616 max      223616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223616
Ave neighs/atom = 55.904000
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 = 293.503885451176, Press = -2.86752183183233
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13139.874   -13139.874   -13286.927   -13286.927    284.48397    284.48397    67285.054    67285.054    412.98142    412.98142 
   12000   -13132.387   -13132.387   -13286.159   -13286.159    297.48176    297.48176     67493.75     67493.75   -1679.8593   -1679.8593 
Loop time of 118.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.805 hours/ns, 8.467 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    | 117.69     | 117.69     | 117.69     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048861   | 0.048861   | 0.048861   |   0.0 |  0.04
Output  | 9.6711e-05 | 9.6711e-05 | 9.6711e-05 |   0.0 |  0.00
Modify  | 0.31169    | 0.31169    | 0.31169    |   0.0 |  0.26
Other   |            | 0.04777    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5673.00 ave        5673 max        5673 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:      223482.0 ave      223482 max      223482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223482
Ave neighs/atom = 55.870500
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 = 293.45598885008, Press = -4.37583256192422
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13132.387   -13132.387   -13286.159   -13286.159    297.48176    297.48176     67493.75     67493.75   -1679.8593   -1679.8593 
   13000   -13133.615   -13133.615   -13282.733   -13282.733    288.47869    288.47869    67364.886    67364.886   -145.15087   -145.15087 
Loop time of 122.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.132 hours/ns, 8.138 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    | 122.45     | 122.45     | 122.45     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050422   | 0.050422   | 0.050422   |   0.0 |  0.04
Output  | 0.00010222 | 0.00010222 | 0.00010222 |   0.0 |  0.00
Modify  | 0.32706    | 0.32706    | 0.32706    |   0.0 |  0.27
Other   |            | 0.0489     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5694.00 ave        5694 max        5694 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:      222990.0 ave      222990 max      222990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222990
Ave neighs/atom = 55.747500
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 = 293.44677701653, Press = 5.26607310093229
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13133.615   -13133.615   -13282.733   -13282.733    288.47869    288.47869    67364.886    67364.886   -145.15087   -145.15087 
   14000   -13127.709   -13127.709    -13282.61    -13282.61     299.6661     299.6661    67298.152    67298.152    647.83378    647.83378 
Loop time of 121.829 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.709 ns/day, 33.841 hours/ns, 8.208 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    | 121.41     | 121.41     | 121.41     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050111   | 0.050111   | 0.050111   |   0.0 |  0.04
Output  | 0.00010471 | 0.00010471 | 0.00010471 |   0.0 |  0.00
Modify  | 0.32352    | 0.32352    | 0.32352    |   0.0 |  0.27
Other   |            | 0.04779    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5663.00 ave        5663 max        5663 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:      223514.0 ave      223514 max      223514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223514
Ave neighs/atom = 55.878500
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 = 293.611163294765, Press = 0.00182914117713936
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13127.709   -13127.709    -13282.61    -13282.61     299.6661     299.6661    67298.152    67298.152    647.83378    647.83378 
   15000   -13133.623   -13133.623   -13283.748   -13283.748    290.42573    290.42573    67375.496    67375.496   -318.02741   -318.02741 
Loop time of 118.862 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.017 hours/ns, 8.413 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    | 118.45     | 118.45     | 118.45     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049111   | 0.049111   | 0.049111   |   0.0 |  0.04
Output  | 0.00012826 | 0.00012826 | 0.00012826 |   0.0 |  0.00
Modify  | 0.31549    | 0.31549    | 0.31549    |   0.0 |  0.27
Other   |            | 0.04746    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5715.00 ave        5715 max        5715 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:      223936.0 ave      223936 max      223936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223936
Ave neighs/atom = 55.984000
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 = 293.725664657856, Press = -2.23649486642889
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13133.623   -13133.623   -13283.748   -13283.748    290.42573    290.42573    67375.496    67375.496   -318.02741   -318.02741 
   16000   -13129.749   -13129.749   -13284.843   -13284.843    300.04074    300.04074    67421.733    67421.733   -717.62909   -717.62909 
Loop time of 132.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.850 hours/ns, 7.538 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    | 132.2      | 132.2      | 132.2      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054471   | 0.054471   | 0.054471   |   0.0 |  0.04
Output  | 9.7554e-05 | 9.7554e-05 | 9.7554e-05 |   0.0 |  0.00
Modify  | 0.35007    | 0.35007    | 0.35007    |   0.0 |  0.26
Other   |            | 0.05238    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5688.00 ave        5688 max        5688 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:      223466.0 ave      223466 max      223466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223466
Ave neighs/atom = 55.866500
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 = 293.807724961197, Press = 1.87645439009667
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13129.749   -13129.749   -13284.843   -13284.843    300.04074    300.04074    67421.733    67421.733   -717.62909   -717.62909 
   17000   -13131.665   -13131.665   -13285.012   -13285.012    296.66118    296.66118    67258.661    67258.661    865.51664    865.51664 
Loop time of 119.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.238 hours/ns, 8.357 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    | 119.24     | 119.24     | 119.24     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049581   | 0.049581   | 0.049581   |   0.0 |  0.04
Output  | 0.000102   | 0.000102   | 0.000102   |   0.0 |  0.00
Modify  | 0.31681    | 0.31681    | 0.31681    |   0.0 |  0.26
Other   |            | 0.0472     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5725.00 ave        5725 max        5725 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:      223210.0 ave      223210 max      223210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223210
Ave neighs/atom = 55.802500
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 = 293.705545325524, Press = 2.15511488623923
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13131.665   -13131.665   -13285.012   -13285.012    296.66118    296.66118    67258.661    67258.661    865.51664    865.51664 
   18000   -13137.107   -13137.107    -13286.42    -13286.42    288.85719    288.85719     67273.69     67273.69    640.82927    640.82927 
Loop time of 122.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.706 ns/day, 33.981 hours/ns, 8.174 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    | 121.91     | 121.91     | 121.91     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049919   | 0.049919   | 0.049919   |   0.0 |  0.04
Output  | 9.6661e-05 | 9.6661e-05 | 9.6661e-05 |   0.0 |  0.00
Modify  | 0.3264     | 0.3264     | 0.3264     |   0.0 |  0.27
Other   |            | 0.04766    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5671.00 ave        5671 max        5671 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:      223632.0 ave      223632 max      223632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223632
Ave neighs/atom = 55.908000
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 = 293.579943755575, Press = -1.94649665658268
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13137.107   -13137.107    -13286.42    -13286.42    288.85719    288.85719     67273.69     67273.69    640.82927    640.82927 
   19000   -13133.687   -13133.687   -13285.803   -13285.803    294.27862    294.27862     67375.66     67375.66   -384.79082   -384.79082 
Loop time of 123.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.239 hours/ns, 8.113 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    | 122.83     | 122.83     | 122.83     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050717   | 0.050717   | 0.050717   |   0.0 |  0.04
Output  | 9.5936e-05 | 9.5936e-05 | 9.5936e-05 |   0.0 |  0.00
Modify  | 0.32885    | 0.32885    | 0.32885    |   0.0 |  0.27
Other   |            | 0.04928    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5717.00 ave        5717 max        5717 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:      223744.0 ave      223744 max      223744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223744
Ave neighs/atom = 55.936000
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 = 293.571714743306, Press = -0.767713950732383
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13133.687   -13133.687   -13285.803   -13285.803    294.27862    294.27862     67375.66     67375.66   -384.79082   -384.79082 
   20000   -13129.697   -13129.697   -13282.596   -13282.596    295.79353    295.79353    67355.467    67355.467   -83.464432   -83.464432 
Loop time of 118.098 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.805 hours/ns, 8.468 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    | 117.69     | 117.69     | 117.69     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048677   | 0.048677   | 0.048677   |   0.0 |  0.04
Output  | 9.5176e-05 | 9.5176e-05 | 9.5176e-05 |   0.0 |  0.00
Modify  | 0.31152    | 0.31152    | 0.31152    |   0.0 |  0.26
Other   |            | 0.04634    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5666.00 ave        5666 max        5666 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:      223300.0 ave      223300 max      223300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223300
Ave neighs/atom = 55.825000
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 = 293.656972610917, Press = 0.530670633012277
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13129.697   -13129.697   -13282.596   -13282.596    295.79353    295.79353    67355.467    67355.467   -83.464432   -83.464432 
   21000   -13130.896   -13130.896   -13283.799   -13283.799    295.80022    295.80022    67312.496    67312.496    350.68665    350.68665 
Loop time of 118.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.730 ns/day, 32.897 hours/ns, 8.444 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    | 118.02     | 118.02     | 118.02     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048497   | 0.048497   | 0.048497   |   0.0 |  0.04
Output  | 9.5635e-05 | 9.5635e-05 | 9.5635e-05 |   0.0 |  0.00
Modify  | 0.31222    | 0.31222    | 0.31222    |   0.0 |  0.26
Other   |            | 0.04667    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5682.00 ave        5682 max        5682 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:      223650.0 ave      223650 max      223650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223650
Ave neighs/atom = 55.912500
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 = 293.573476684844, Press = 0.092049455426196
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13130.896   -13130.896   -13283.799   -13283.799    295.80022    295.80022    67312.496    67312.496    350.68665    350.68665 
   22000   -13140.477   -13140.477   -13288.161   -13288.161    285.70506    285.70506    67274.222    67274.222    376.67786    376.67786 
Loop time of 122.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.707 ns/day, 33.968 hours/ns, 8.178 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    | 121.86     | 121.86     | 121.86     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050644   | 0.050644   | 0.050644   |   0.0 |  0.04
Output  | 0.00010779 | 0.00010779 | 0.00010779 |   0.0 |  0.00
Modify  | 0.32393    | 0.32393    | 0.32393    |   0.0 |  0.26
Other   |            | 0.04878    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5674.00 ave        5674 max        5674 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:      223936.0 ave      223936 max      223936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223936
Ave neighs/atom = 55.984000
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 = 293.480548209197, Press = -1.53817240567345
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13140.477   -13140.477   -13288.161   -13288.161    285.70506    285.70506    67274.222    67274.222    376.67786    376.67786 
   23000   -13130.512   -13130.512   -13282.187   -13282.187    293.42548    293.42548    67462.412    67462.412   -1233.7264   -1233.7264 
Loop time of 123.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.411 hours/ns, 8.072 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    | 123.45     | 123.45     | 123.45     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050905   | 0.050905   | 0.050905   |   0.0 |  0.04
Output  | 0.00010177 | 0.00010177 | 0.00010177 |   0.0 |  0.00
Modify  | 0.32922    | 0.32922    | 0.32922    |   0.0 |  0.27
Other   |            | 0.04899    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5711.00 ave        5711 max        5711 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:      223634.0 ave      223634 max      223634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223634
Ave neighs/atom = 55.908500
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 = 293.408948289305, Press = -0.238010687250471
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13130.512   -13130.512   -13282.187   -13282.187    293.42548    293.42548    67462.412    67462.412   -1233.7264   -1233.7264 
   24000   -13133.922   -13133.922   -13284.506   -13284.506    291.31387    291.31387    67314.847    67314.847    184.09212    184.09212 
Loop time of 119.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.134 hours/ns, 8.383 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    | 118.86     | 118.86     | 118.86     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061282   | 0.061282   | 0.061282   |   0.0 |  0.05
Output  | 0.00010142 | 0.00010142 | 0.00010142 |   0.0 |  0.00
Modify  | 0.31612    | 0.31612    | 0.31612    |   0.0 |  0.27
Other   |            | 0.04744    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5635.00 ave        5635 max        5635 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:      223438.0 ave      223438 max      223438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223438
Ave neighs/atom = 55.859500
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 = 293.389751613134, Press = 1.59768566287521
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 = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13133.922   -13133.922   -13284.506   -13284.506    291.31387    291.31387    67314.847    67314.847    184.09212    184.09212 
   25000   -13133.138   -13133.138   -13287.144   -13287.144    297.93465    297.93465    67265.809    67265.809    635.09836    635.09836 
Loop time of 121.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.711 ns/day, 33.738 hours/ns, 8.233 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    | 121.04     | 121.04     | 121.04     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049816   | 0.049816   | 0.049816   |   0.0 |  0.04
Output  | 9.4582e-05 | 9.4582e-05 | 9.4582e-05 |   0.0 |  0.00
Modify  | 0.32254    | 0.32254    | 0.32254    |   0.0 |  0.27
Other   |            | 0.04665    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5692.00 ave        5692 max        5692 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:      223794.0 ave      223794 max      223794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223794
Ave neighs/atom = 55.948500
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
67343.212167079

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0