# 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 3.620386697351933*${_u_distance}
variable latticeconst_converted equal 3.620386697351933*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62038669735193
Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867
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 (36.203867 36.203867 36.203867)
  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 (36.203867 36.203867 36.203867)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47453.1319343421    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47453.1319343421*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47453.1319343421 Angstroms^3

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

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

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

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

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

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

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

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

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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_390178379548_001#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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47453.132    47453.132    2945.4444    2945.4444 
    1000    -13888.99    -13888.99   -14027.288   -14027.288    267.54736    267.54736    48004.366    48004.366    460.81804    460.81804 
Loop time of 77.0543 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.121 ns/day, 21.404 hours/ns, 12.978 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.648     | 76.648     | 76.648     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051478   | 0.051478   | 0.051478   |   0.0 |  0.07
Output  | 0.00028778 | 0.00028778 | 0.00028778 |   0.0 |  0.00
Modify  | 0.30396    | 0.30396    | 0.30396    |   0.0 |  0.39
Other   |            | 0.05028    |            |       |  0.07

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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    1000    -13888.99    -13888.99   -14027.288   -14027.288    267.54736    267.54736    48004.366    48004.366    460.81804    460.81804 
    2000   -13899.242   -13899.242    -14034.24    -14034.24    261.16242    261.16242    48005.133    48005.133   -81.874927   -81.874927 
Loop time of 78.7084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.863 hours/ns, 12.705 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    | 78.324     | 78.324     | 78.324     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048546   | 0.048546   | 0.048546   |   0.0 |  0.06
Output  | 0.00013652 | 0.00013652 | 0.00013652 |   0.0 |  0.00
Modify  | 0.28926    | 0.28926    | 0.28926    |   0.0 |  0.37
Other   |            | 0.0468     |            |       |  0.06

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:      311382.0 ave      311382 max      311382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311382
Ave neighs/atom = 77.845500
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    2000   -13899.242   -13899.242    -14034.24    -14034.24    261.16242    261.16242    48005.133    48005.133   -81.874927   -81.874927 
    3000   -13894.394   -13894.394   -14031.855   -14031.855    265.92739    265.92739    48020.905    48020.905   -209.21486   -209.21486 
Loop time of 78.8525 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 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    | 78.461     | 78.461     | 78.461     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049088   | 0.049088   | 0.049088   |   0.0 |  0.06
Output  | 0.00014513 | 0.00014513 | 0.00014513 |   0.0 |  0.00
Modify  | 0.29298    | 0.29298    | 0.29298    |   0.0 |  0.37
Other   |            | 0.04971    |            |       |  0.06

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:      311534.0 ave      311534 max      311534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311534
Ave neighs/atom = 77.883500
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    3000   -13894.394   -13894.394   -14031.855   -14031.855    265.92739    265.92739    48020.905    48020.905   -209.21486   -209.21486 
    4000   -13897.921   -13897.921   -14029.696   -14029.696    254.92599    254.92599     48019.89     48019.89   -123.62053   -123.62053 
Loop time of 78.7762 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.097 ns/day, 21.882 hours/ns, 12.694 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    | 78.387     | 78.387     | 78.387     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048764   | 0.048764   | 0.048764   |   0.0 |  0.06
Output  | 0.00014527 | 0.00014527 | 0.00014527 |   0.0 |  0.00
Modify  | 0.29169    | 0.29169    | 0.29169    |   0.0 |  0.37
Other   |            | 0.0487     |            |       |  0.06

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:      311416.0 ave      311416 max      311416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311416
Ave neighs/atom = 77.854000
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    4000   -13897.921   -13897.921   -14029.696   -14029.696    254.92599    254.92599     48019.89     48019.89   -123.62053   -123.62053 
    5000    -13897.49    -13897.49   -14027.885   -14027.885    252.25751    252.25751    48019.666    48019.666    23.899127    23.899127 
Loop time of 78.5357 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.815 hours/ns, 12.733 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    | 78.153     | 78.153     | 78.153     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048435   | 0.048435   | 0.048435   |   0.0 |  0.06
Output  | 0.00011147 | 0.00011147 | 0.00011147 |   0.0 |  0.00
Modify  | 0.28812    | 0.28812    | 0.28812    |   0.0 |  0.37
Other   |            | 0.04552    |            |       |  0.06

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:      311346.0 ave      311346 max      311346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311346
Ave neighs/atom = 77.836500
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 = 256.322820754591, Press = -452.212483130922
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    5000    -13897.49    -13897.49   -14027.885   -14027.885    252.25751    252.25751    48019.666    48019.666    23.899127    23.899127 
    6000   -13894.625   -13894.625   -14026.948   -14026.948     255.9868     255.9868    48021.932    48021.932    212.57792    212.57792 
Loop time of 78.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.097 ns/day, 21.888 hours/ns, 12.691 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    | 78.395     | 78.395     | 78.395     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049224   | 0.049224   | 0.049224   |   0.0 |  0.06
Output  | 9.8659e-05 | 9.8659e-05 | 9.8659e-05 |   0.0 |  0.00
Modify  | 0.30276    | 0.30276    | 0.30276    |   0.0 |  0.38
Other   |            | 0.04867    |            |       |  0.06

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:      311352.0 ave      311352 max      311352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311352
Ave neighs/atom = 77.838000
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 = 252.754960185269, Press = -43.0243390108787
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    6000   -13894.625   -13894.625   -14026.948   -14026.948     255.9868     255.9868    48021.932    48021.932    212.57792    212.57792 
    7000   -13900.268   -13900.268   -14030.296   -14030.296    251.54849    251.54849    47997.532    47997.532    474.12605    474.12605 
Loop time of 78.6978 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.860 hours/ns, 12.707 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    | 78.307     | 78.307     | 78.307     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048205   | 0.048205   | 0.048205   |   0.0 |  0.06
Output  | 0.00011929 | 0.00011929 | 0.00011929 |   0.0 |  0.00
Modify  | 0.29678    | 0.29678    | 0.29678    |   0.0 |  0.38
Other   |            | 0.04518    |            |       |  0.06

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:      311522.0 ave      311522 max      311522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311522
Ave neighs/atom = 77.880500
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 = 253.056727254717, Press = -34.7834948755645
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    7000   -13900.268   -13900.268   -14030.296   -14030.296    251.54849    251.54849    47997.532    47997.532    474.12605    474.12605 
    8000   -13893.667   -13893.667   -14025.793   -14025.793    255.60679    255.60679    48000.937    48000.937    863.28444    863.28444 
Loop time of 78.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.097 ns/day, 21.883 hours/ns, 12.694 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    | 78.381     | 78.381     | 78.381     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049532   | 0.049532   | 0.049532   |   0.0 |  0.06
Output  | 8.9132e-05 | 8.9132e-05 | 8.9132e-05 |   0.0 |  0.00
Modify  | 0.29978    | 0.29978    | 0.29978    |   0.0 |  0.38
Other   |            | 0.04786    |            |       |  0.06

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:      311510.0 ave      311510 max      311510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311510
Ave neighs/atom = 77.877500
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 = 253.33930608569, Press = -16.6617330325711
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    8000   -13893.667   -13893.667   -14025.793   -14025.793    255.60679    255.60679    48000.937    48000.937    863.28444    863.28444 
    9000   -13896.505   -13896.505   -14028.057   -14028.057    254.49636    254.49636    48002.908    48002.908    545.03775    545.03775 
Loop time of 78.5647 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.824 hours/ns, 12.728 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    | 78.164     | 78.164     | 78.164     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049824   | 0.049824   | 0.049824   |   0.0 |  0.06
Output  | 0.00010447 | 0.00010447 | 0.00010447 |   0.0 |  0.00
Modify  | 0.30255    | 0.30255    | 0.30255    |   0.0 |  0.39
Other   |            | 0.04855    |            |       |  0.06

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:      311344.0 ave      311344 max      311344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311344
Ave neighs/atom = 77.836000
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 = 253.409900880056, Press = -7.16008816421276
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
    9000   -13896.505   -13896.505   -14028.057   -14028.057    254.49636    254.49636    48002.908    48002.908    545.03775    545.03775 
   10000   -13898.238   -13898.238   -14027.798   -14027.798    250.64258    250.64258    47991.004    47991.004    907.70749    907.70749 
Loop time of 78.9367 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.927 hours/ns, 12.668 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    | 78.53      | 78.53      | 78.53      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05095    | 0.05095    | 0.05095    |   0.0 |  0.06
Output  | 0.00022941 | 0.00022941 | 0.00022941 |   0.0 |  0.00
Modify  | 0.30506    | 0.30506    | 0.30506    |   0.0 |  0.39
Other   |            | 0.05027    |            |       |  0.06

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:      311414.0 ave      311414 max      311414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311414
Ave neighs/atom = 77.853500
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 = 253.731187073822, Press = -6.23381525336644
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   10000   -13898.238   -13898.238   -14027.798   -14027.798    250.64258    250.64258    47991.004    47991.004    907.70749    907.70749 
   11000   -13901.202   -13901.202   -14030.434   -14030.434    250.00674    250.00674    48000.213    48000.213    400.61346    400.61346 
Loop time of 78.7082 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.863 hours/ns, 12.705 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    | 78.306     | 78.306     | 78.306     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050054   | 0.050054   | 0.050054   |   0.0 |  0.06
Output  | 0.0001075  | 0.0001075  | 0.0001075  |   0.0 |  0.00
Modify  | 0.3028     | 0.3028     | 0.3028     |   0.0 |  0.38
Other   |            | 0.04894    |            |       |  0.06

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:      311382.0 ave      311382 max      311382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311382
Ave neighs/atom = 77.845500
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 = 253.520452596116, Press = -7.21440956878925
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   11000   -13901.202   -13901.202   -14030.434   -14030.434    250.00674    250.00674    48000.213    48000.213    400.61346    400.61346 
   12000   -13895.794   -13895.794   -14027.433   -14027.433    254.66461    254.66461    48020.266    48020.266    165.60615    165.60615 
Loop time of 78.0429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.679 hours/ns, 12.813 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    | 77.662     | 77.662     | 77.662     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04766    | 0.04766    | 0.04766    |   0.0 |  0.06
Output  | 0.00010901 | 0.00010901 | 0.00010901 |   0.0 |  0.00
Modify  | 0.2911     | 0.2911     | 0.2911     |   0.0 |  0.37
Other   |            | 0.0421     |            |       |  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:      311484.0 ave      311484 max      311484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311484
Ave neighs/atom = 77.871000
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 = 253.357379530693, Press = -6.40788846945008
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   12000   -13895.794   -13895.794   -14027.433   -14027.433    254.66461    254.66461    48020.266    48020.266    165.60615    165.60615 
   13000   -13900.727   -13900.727   -14029.058   -14029.058    248.26498    248.26498    48012.616    48012.616     164.5767     164.5767 
Loop time of 78.4144 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.102 ns/day, 21.782 hours/ns, 12.753 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    | 78.023     | 78.023     | 78.023     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049176   | 0.049176   | 0.049176   |   0.0 |  0.06
Output  | 0.00010699 | 0.00010699 | 0.00010699 |   0.0 |  0.00
Modify  | 0.29637    | 0.29637    | 0.29637    |   0.0 |  0.38
Other   |            | 0.04525    |            |       |  0.06

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:      311422.0 ave      311422 max      311422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311422
Ave neighs/atom = 77.855500
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 = 253.15978525695, Press = -5.14937543932082
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   13000   -13900.727   -13900.727   -14029.058   -14029.058    248.26498    248.26498    48012.616    48012.616     164.5767     164.5767 
   14000   -13893.992   -13893.992   -14026.126   -14026.126    255.62233    255.62233    48040.644    48040.644   -228.76751   -228.76751 
Loop time of 78.1117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.698 hours/ns, 12.802 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    | 77.732     | 77.732     | 77.732     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047417   | 0.047417   | 0.047417   |   0.0 |  0.06
Output  | 0.00010879 | 0.00010879 | 0.00010879 |   0.0 |  0.00
Modify  | 0.29017    | 0.29017    | 0.29017    |   0.0 |  0.37
Other   |            | 0.04187    |            |       |  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:      311472.0 ave      311472 max      311472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311472
Ave neighs/atom = 77.868000
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 = 253.145082705363, Press = -5.49135366520785
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   14000   -13893.992   -13893.992   -14026.126   -14026.126    255.62233    255.62233    48040.644    48040.644   -228.76751   -228.76751 
   15000   -13898.417   -13898.417   -14029.555   -14029.555    253.69547    253.69547    48027.563    48027.563   -225.00452   -225.00452 
Loop time of 78.0533 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.681 hours/ns, 12.812 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    | 77.675     | 77.675     | 77.675     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047382   | 0.047382   | 0.047382   |   0.0 |  0.06
Output  | 0.00010737 | 0.00010737 | 0.00010737 |   0.0 |  0.00
Modify  | 0.28973    | 0.28973    | 0.28973    |   0.0 |  0.37
Other   |            | 0.04143    |            |       |  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:      311444.0 ave      311444 max      311444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311444
Ave neighs/atom = 77.861000
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 = 253.002430244802, Press = -5.76274639932085
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   15000   -13898.417   -13898.417   -14029.555   -14029.555    253.69547    253.69547    48027.563    48027.563   -225.00452   -225.00452 
   16000   -13898.525   -13898.525   -14028.278   -14028.278    251.01593    251.01593    48025.041    48025.041   -98.349625   -98.349625 
Loop time of 78.1212 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.700 hours/ns, 12.801 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    | 77.742     | 77.742     | 77.742     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047606   | 0.047606   | 0.047606   |   0.0 |  0.06
Output  | 0.00010941 | 0.00010941 | 0.00010941 |   0.0 |  0.00
Modify  | 0.29019    | 0.29019    | 0.29019    |   0.0 |  0.37
Other   |            | 0.04179    |            |       |  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:      311494.0 ave      311494 max      311494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311494
Ave neighs/atom = 77.873500
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 = 252.952307129746, Press = -5.7662533811062
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   16000   -13898.525   -13898.525   -14028.278   -14028.278    251.01593    251.01593    48025.041    48025.041   -98.349625   -98.349625 
   17000   -13896.743   -13896.743    -14028.28    -14028.28     254.4675     254.4675     48019.87     48019.87    139.55385    139.55385 
Loop time of 78.0094 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.669 hours/ns, 12.819 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    | 77.63      | 77.63      | 77.63      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047493   | 0.047493   | 0.047493   |   0.0 |  0.06
Output  | 0.00010456 | 0.00010456 | 0.00010456 |   0.0 |  0.00
Modify  | 0.28974    | 0.28974    | 0.28974    |   0.0 |  0.37
Other   |            | 0.04159    |            |       |  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:      311490.0 ave      311490 max      311490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311490
Ave neighs/atom = 77.872500
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 = 252.806114500499, Press = -5.39486269789209
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   17000   -13896.743   -13896.743    -14028.28    -14028.28     254.4675     254.4675     48019.87     48019.87    139.55385    139.55385 
   18000   -13897.791   -13897.791   -14027.351   -14027.351    250.64363    250.64363    48005.834    48005.834    627.37818    627.37818 
Loop time of 78.0646 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.685 hours/ns, 12.810 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    | 77.685     | 77.685     | 77.685     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047326   | 0.047326   | 0.047326   |   0.0 |  0.06
Output  | 0.00010802 | 0.00010802 | 0.00010802 |   0.0 |  0.00
Modify  | 0.29036    | 0.29036    | 0.29036    |   0.0 |  0.37
Other   |            | 0.04155    |            |       |  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:      311442.0 ave      311442 max      311442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311442
Ave neighs/atom = 77.860500
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 = 252.792712045915, Press = -2.90495198496932
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   18000   -13897.791   -13897.791   -14027.351   -14027.351    250.64363    250.64363    48005.834    48005.834    627.37818    627.37818 
   19000   -13893.815   -13893.815   -14025.275   -14025.275    254.31806    254.31806    48012.221    48012.221    683.26567    683.26567 
Loop time of 78.1103 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.697 hours/ns, 12.802 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    | 77.731     | 77.731     | 77.731     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047379   | 0.047379   | 0.047379   |   0.0 |  0.06
Output  | 0.00010883 | 0.00010883 | 0.00010883 |   0.0 |  0.00
Modify  | 0.28997    | 0.28997    | 0.28997    |   0.0 |  0.37
Other   |            | 0.0416     |            |       |  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:      311480.0 ave      311480 max      311480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311480
Ave neighs/atom = 77.870000
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 = 252.821057501249, Press = -1.87326769766397
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   19000   -13893.815   -13893.815   -14025.275   -14025.275    254.31806    254.31806    48012.221    48012.221    683.26567    683.26567 
   20000   -13896.587   -13896.587   -14026.895   -14026.895    252.09127    252.09127    47998.523    47998.523     834.0765     834.0765 
Loop time of 78.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 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    | 78.245     | 78.245     | 78.245     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049836   | 0.049836   | 0.049836   |   0.0 |  0.06
Output  | 0.00010672 | 0.00010672 | 0.00010672 |   0.0 |  0.00
Modify  | 0.29985    | 0.29985    | 0.29985    |   0.0 |  0.38
Other   |            | 0.04746    |            |       |  0.06

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:      311448.0 ave      311448 max      311448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311448
Ave neighs/atom = 77.862000
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 = 252.90193697941, Press = -1.33109636753192
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   20000   -13896.587   -13896.587   -14026.895   -14026.895    252.09127    252.09127    47998.523    47998.523     834.0765     834.0765 
   21000   -13897.516   -13897.516   -14029.759   -14029.759    255.83136    255.83136    47991.109    47991.109    787.88298    787.88298 
Loop time of 78.5546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.821 hours/ns, 12.730 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    | 78.158     | 78.158     | 78.158     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049771   | 0.049771   | 0.049771   |   0.0 |  0.06
Output  | 0.0001155  | 0.0001155  | 0.0001155  |   0.0 |  0.00
Modify  | 0.29946    | 0.29946    | 0.29946    |   0.0 |  0.38
Other   |            | 0.04759    |            |       |  0.06

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:      311440.0 ave      311440 max      311440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311440
Ave neighs/atom = 77.860000
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 = 252.958833545089, Press = -0.507641451358901
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   21000   -13897.516   -13897.516   -14029.759   -14029.759    255.83136    255.83136    47991.109    47991.109    787.88298    787.88298 
   22000   -13897.145   -13897.145   -14027.134   -14027.134    251.47244    251.47244    47922.375    47922.375    3027.0142    3027.0142 
Loop time of 78.5507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.820 hours/ns, 12.731 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    | 78.155     | 78.155     | 78.155     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049437   | 0.049437   | 0.049437   |   0.0 |  0.06
Output  | 0.00010489 | 0.00010489 | 0.00010489 |   0.0 |  0.00
Modify  | 0.29919    | 0.29919    | 0.29919    |   0.0 |  0.38
Other   |            | 0.04732    |            |       |  0.06

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:      311466.0 ave      311466 max      311466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311466
Ave neighs/atom = 77.866500
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 = 252.918933654216, Press = 0.594844370729787
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   22000   -13897.145   -13897.145   -14027.134   -14027.134    251.47244    251.47244    47922.375    47922.375    3027.0142    3027.0142 
   23000    -13893.42    -13893.42   -14026.847   -14026.847    258.12285    258.12285    47968.199    47968.199    1837.8616    1837.8616 
Loop time of 78.8353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.899 hours/ns, 12.685 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    | 78.434     | 78.434     | 78.434     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05043    | 0.05043    | 0.05043    |   0.0 |  0.06
Output  | 0.00010808 | 0.00010808 | 0.00010808 |   0.0 |  0.00
Modify  | 0.30211    | 0.30211    | 0.30211    |   0.0 |  0.38
Other   |            | 0.04911    |            |       |  0.06

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:      311472.0 ave      311472 max      311472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311472
Ave neighs/atom = 77.868000
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 = 252.941041168589, Press = -0.254727392498724
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   23000    -13893.42    -13893.42   -14026.847   -14026.847    258.12285    258.12285    47968.199    47968.199    1837.8616    1837.8616 
   24000   -13898.557   -13898.557   -14027.856   -14027.856    250.13719    250.13719     47973.08     47973.08     1490.868     1490.868 
Loop time of 78.5486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.819 hours/ns, 12.731 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    | 78.155     | 78.155     | 78.155     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048988   | 0.048988   | 0.048988   |   0.0 |  0.06
Output  | 0.00011087 | 0.00011087 | 0.00011087 |   0.0 |  0.00
Modify  | 0.29772    | 0.29772    | 0.29772    |   0.0 |  0.38
Other   |            | 0.04659    |            |       |  0.06

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:      311430.0 ave      311430 max      311430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311430
Ave neighs/atom = 77.857500
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 = 252.991856940912, Press = -0.500590283639587
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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 
   24000   -13898.557   -13898.557   -14027.856   -14027.856    250.13719    250.13719     47973.08     47973.08     1490.868     1490.868 
   25000   -13894.066   -13894.066   -14026.436   -14026.436    256.07961    256.07961    47998.994    47998.994    929.45305    929.45305 
Loop time of 78.8127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.892 hours/ns, 12.688 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    | 78.41      | 78.41      | 78.41      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050623   | 0.050623   | 0.050623   |   0.0 |  0.06
Output  | 0.00010868 | 0.00010868 | 0.00010868 |   0.0 |  0.00
Modify  | 0.30266    | 0.30266    | 0.30266    |   0.0 |  0.38
Other   |            | 0.04924    |            |       |  0.06

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:      311490.0 ave      311490 max      311490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311490
Ave neighs/atom = 77.872500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48024.6546495192

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0